[{"full_name":"Cr2CBr2_ABC_HM","name":"Cr2CBr2","n":1,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.23,"d":5.339,"VBM_PBE":-1.144,"CBM_PBE":-1.144,"Eg_PBE":0.0,"VBM_PBE0":-1.694,"CBM_PBE0":-1.694,"Eg_PBE0":0.0,"IsGap":0,"e":-32.363,"e_rel":0.0},{"full_name":"Cr2CBr2_ABC_HMX","name":"Cr2CBr2","n":1,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.222,"d":5.468,"VBM_PBE":-1.488,"CBM_PBE":-1.488,"Eg_PBE":0.0,"VBM_PBE0":-1.492,"CBM_PBE0":-1.046,"Eg_PBE0":0.446,"IsGap":1,"e":-31.877,"e_rel":0.486},{"full_name":"Cr2CBr2_ABC_HX","name":"Cr2CBr2","n":1,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.097,"d":5.82,"VBM_PBE":-0.897,"CBM_PBE":-0.897,"Eg_PBE":0.0,"VBM_PBE0":-0.538,"CBM_PBE0":-0.538,"Eg_PBE0":0.0,"IsGap":0,"e":-31.395,"e_rel":0.968},{"full_name":"Cr2CBr2_ABA_H","name":"Cr2CBr2","n":1,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.242,"d":5.71,"VBM_PBE":-0.298,"CBM_PBE":-0.12,"Eg_PBE":0.178,"VBM_PBE0":-1.554,"CBM_PBE0":0.182,"Eg_PBE0":1.736,"IsGap":1,"e":-31.873,"e_rel":0.49},{"full_name":"Cr2CBr2_ABA_HMX","name":"Cr2CBr2","n":1,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.202,"d":5.852,"VBM_PBE":-0.995,"CBM_PBE":-0.995,"Eg_PBE":0.0,"VBM_PBE0":-2.515,"CBM_PBE0":-0.47,"Eg_PBE0":2.045,"IsGap":1,"e":-31.416,"e_rel":0.947},{"full_name":"Cr2CBr2_ABA_HX","name":"Cr2CBr2","n":1,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.062,"d":5.978,"VBM_PBE":-0.283,"CBM_PBE":-0.283,"Eg_PBE":0.0,"VBM_PBE0":-1.1,"CBM_PBE0":-0.43,"Eg_PBE0":0.67,"IsGap":1,"e":-30.906,"e_rel":1.457},{"full_name":"Hf2CBr2_ABC_HM","name":"Hf2CBr2","n":1,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.475,"d":6.168,"VBM_PBE":-0.857,"CBM_PBE":-0.857,"Eg_PBE":0.0,"VBM_PBE0":-0.944,"CBM_PBE0":-0.39,"Eg_PBE0":0.554,"IsGap":1,"e":-38.467,"e_rel":0.0},{"full_name":"Hf2CBr2_ABC_HMX","name":"Hf2CBr2","n":1,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.452,"d":6.234,"VBM_PBE":-0.334,"CBM_PBE":-0.334,"Eg_PBE":0.0,"VBM_PBE0":-0.45,"CBM_PBE0":0.102,"Eg_PBE0":0.552,"IsGap":1,"e":-38.453,"e_rel":0.014},{"full_name":"Hf2CBr2_ABC_HX","name":"Hf2CBr2","n":1,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.416,"d":6.358,"VBM_PBE":-0.304,"CBM_PBE":-0.304,"Eg_PBE":0.0,"VBM_PBE0":-0.268,"CBM_PBE0":-0.044,"Eg_PBE0":0.224,"IsGap":1,"e":-38.209,"e_rel":0.258},{"full_name":"Hf2CBr2_ABA_H","name":"Hf2CBr2","n":1,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.411,"d":6.58,"VBM_PBE":-0.189,"CBM_PBE":-0.189,"Eg_PBE":0.0,"VBM_PBE0":-0.316,"CBM_PBE0":0.418,"Eg_PBE0":0.734,"IsGap":1,"e":-36.543,"e_rel":1.924},{"full_name":"Hf2CBr2_ABA_HMX","name":"Hf2CBr2","n":1,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.394,"d":6.624,"VBM_PBE":-0.589,"CBM_PBE":-0.589,"Eg_PBE":0.0,"VBM_PBE0":-0.305,"CBM_PBE0":-0.305,"Eg_PBE0":0.0,"IsGap":0,"e":-36.533,"e_rel":1.935},{"full_name":"Hf2CBr2_ABA_HX","name":"Hf2CBr2","n":1,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.373,"d":6.69,"VBM_PBE":-1.072,"CBM_PBE":-1.072,"Eg_PBE":0.0,"VBM_PBE0":-1.177,"CBM_PBE0":-1.177,"Eg_PBE0":0.0,"IsGap":0,"e":-36.418,"e_rel":2.049},{"full_name":"Mo2CBr2_ABC_HM","name":"Mo2CBr2","n":1,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.412,"d":5.726,"VBM_PBE":-0.492,"CBM_PBE":-0.492,"Eg_PBE":0.0,"VBM_PBE0":-1.104,"CBM_PBE0":-0.064,"Eg_PBE0":1.04,"IsGap":1,"e":-35.101,"e_rel":0.0},{"full_name":"Mo2CBr2_ABC_HMX","name":"Mo2CBr2","n":1,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.409,"d":5.86,"VBM_PBE":-0.903,"CBM_PBE":-0.903,"Eg_PBE":0.0,"VBM_PBE0":-0.782,"CBM_PBE0":-0.782,"Eg_PBE0":0.0,"IsGap":0,"e":-34.638,"e_rel":0.463},{"full_name":"Mo2CBr2_ABC_HX","name":"Mo2CBr2","n":1,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.388,"d":6.009,"VBM_PBE":-1.275,"CBM_PBE":-1.275,"Eg_PBE":0.0,"VBM_PBE0":-1.548,"CBM_PBE0":-0.966,"Eg_PBE0":0.582,"IsGap":1,"e":-34.184,"e_rel":0.917},{"full_name":"Mo2CBr2_ABA_H","name":"Mo2CBr2","n":1,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.163,"d":6.513,"VBM_PBE":-0.416,"CBM_PBE":-0.416,"Eg_PBE":0.0,"VBM_PBE0":-0.639,"CBM_PBE0":-0.639,"Eg_PBE0":0.0,"IsGap":0,"e":-34.134,"e_rel":0.968},{"full_name":"Mo2CBr2_ABA_HMX","name":"Mo2CBr2","n":1,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.16,"d":6.521,"VBM_PBE":-0.203,"CBM_PBE":-0.203,"Eg_PBE":0.0,"VBM_PBE0":-0.349,"CBM_PBE0":-0.349,"Eg_PBE0":0.0,"IsGap":0,"e":-34.128,"e_rel":0.974},{"full_name":"Mo2CBr2_ABA_HX","name":"Mo2CBr2","n":1,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.173,"d":6.493,"VBM_PBE":-0.229,"CBM_PBE":-0.229,"Eg_PBE":0.0,"VBM_PBE0":-0.374,"CBM_PBE0":-0.374,"Eg_PBE0":0.0,"IsGap":0,"e":-34.081,"e_rel":1.02},{"full_name":"Nb2CBr2_ABC_HM","name":"Nb2CBr2","n":1,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.398,"d":6.048,"VBM_PBE":-0.862,"CBM_PBE":-0.862,"Eg_PBE":0.0,"VBM_PBE0":-0.818,"CBM_PBE0":-0.818,"Eg_PBE0":0.0,"IsGap":0,"e":-36.362,"e_rel":0.0},{"full_name":"Nb2CBr2_ABC_HMX","name":"Nb2CBr2","n":1,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.367,"d":6.199,"VBM_PBE":-1.033,"CBM_PBE":-1.033,"Eg_PBE":0.0,"VBM_PBE0":-1.09,"CBM_PBE0":-1.09,"Eg_PBE0":0.0,"IsGap":0,"e":-35.914,"e_rel":0.448},{"full_name":"Nb2CBr2_ABC_HX","name":"Nb2CBr2","n":1,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.273,"d":6.429,"VBM_PBE":-0.872,"CBM_PBE":-0.872,"Eg_PBE":0.0,"VBM_PBE0":-0.814,"CBM_PBE0":-0.814,"Eg_PBE0":0.0,"IsGap":0,"e":-35.66,"e_rel":0.702},{"full_name":"Nb2CBr2_ABA_H","name":"Nb2CBr2","n":1,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.225,"d":6.721,"VBM_PBE":-0.631,"CBM_PBE":-0.631,"Eg_PBE":0.0,"VBM_PBE0":-0.524,"CBM_PBE0":-0.424,"Eg_PBE0":0.1,"IsGap":1,"e":-34.602,"e_rel":1.759},{"full_name":"Nb2CBr2_ABA_HMX","name":"Nb2CBr2","n":1,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.229,"d":6.667,"VBM_PBE":-0.575,"CBM_PBE":-0.575,"Eg_PBE":0.0,"VBM_PBE0":-0.916,"CBM_PBE0":-0.302,"Eg_PBE0":0.614,"IsGap":1,"e":-34.891,"e_rel":1.47},{"full_name":"Nb2CBr2_ABA_HX","name":"Nb2CBr2","n":1,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.239,"d":6.585,"VBM_PBE":-0.169,"CBM_PBE":-0.169,"Eg_PBE":0.0,"VBM_PBE0":-0.498,"CBM_PBE0":0.074,"Eg_PBE0":0.572,"IsGap":1,"e":-35.206,"e_rel":1.155},{"full_name":"Sc2CBr2_ABC_HM","name":"Sc2CBr2","n":1,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.52,"d":6.117,"VBM_PBE":-2.937,"CBM_PBE":-2.152,"Eg_PBE":0.785,"VBM_PBE0":-3.809,"CBM_PBE0":-1.496,"Eg_PBE0":2.313,"IsGap":1,"e":-31.619,"e_rel":0.0},{"full_name":"Sc2CBr2_ABC_HMX","name":"Sc2CBr2","n":1,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.498,"d":6.224,"VBM_PBE":-3.191,"CBM_PBE":-2.274,"Eg_PBE":0.917,"VBM_PBE0":-4.097,"CBM_PBE0":-1.686,"Eg_PBE0":2.411,"IsGap":1,"e":-31.295,"e_rel":0.324},{"full_name":"Sc2CBr2_ABC_HX","name":"Sc2CBr2","n":1,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.472,"d":6.348,"VBM_PBE":-3.163,"CBM_PBE":-2.42,"Eg_PBE":0.743,"VBM_PBE0":-4.095,"CBM_PBE0":-1.908,"Eg_PBE0":2.187,"IsGap":1,"e":-30.929,"e_rel":0.69},{"full_name":"Sc2CBr2_ABA_H","name":"Sc2CBr2","n":1,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.489,"d":6.386,"VBM_PBE":-2.278,"CBM_PBE":-1.58,"Eg_PBE":0.698,"VBM_PBE0":-3.021,"CBM_PBE0":-0.784,"Eg_PBE0":2.237,"IsGap":1,"e":-30.443,"e_rel":1.177},{"full_name":"Sc2CBr2_ABA_HMX","name":"Sc2CBr2","n":1,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.467,"d":6.473,"VBM_PBE":-2.557,"CBM_PBE":-1.656,"Eg_PBE":0.901,"VBM_PBE0":-3.333,"CBM_PBE0":-0.85,"Eg_PBE0":2.483,"IsGap":1,"e":-30.163,"e_rel":1.456},{"full_name":"Sc2CBr2_ABA_HX","name":"Sc2CBr2","n":1,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.446,"d":6.579,"VBM_PBE":-2.867,"CBM_PBE":-1.79,"Eg_PBE":1.077,"VBM_PBE0":-3.663,"CBM_PBE0":-0.954,"Eg_PBE0":2.709,"IsGap":1,"e":-29.85,"e_rel":1.77},{"full_name":"Ta2CBr2_ABC_HM","name":"Ta2CBr2","n":1,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.427,"d":5.949,"VBM_PBE":-0.274,"CBM_PBE":-0.274,"Eg_PBE":0.0,"VBM_PBE0":-0.19,"CBM_PBE0":-0.028,"Eg_PBE0":0.162,"IsGap":1,"e":-39.555,"e_rel":0.0},{"full_name":"Ta2CBr2_ABC_HMX","name":"Ta2CBr2","n":1,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.311,"d":6.278,"VBM_PBE":-0.464,"CBM_PBE":-0.464,"Eg_PBE":0.0,"VBM_PBE0":-0.489,"CBM_PBE0":-0.489,"Eg_PBE0":0.0,"IsGap":0,"e":-39.034,"e_rel":0.521},{"full_name":"Ta2CBr2_ABC_HX","name":"Ta2CBr2","n":1,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.236,"d":6.461,"VBM_PBE":-0.321,"CBM_PBE":-0.321,"Eg_PBE":0.0,"VBM_PBE0":-0.209,"CBM_PBE0":-0.209,"Eg_PBE0":0.0,"IsGap":0,"e":-38.822,"e_rel":0.733},{"full_name":"Ta2CBr2_ABA_H","name":"Ta2CBr2","n":1,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.191,"d":6.741,"VBM_PBE":-0.22,"CBM_PBE":-0.22,"Eg_PBE":0.0,"VBM_PBE0":-0.006,"CBM_PBE0":-0.006,"Eg_PBE0":0.0,"IsGap":0,"e":-37.85,"e_rel":1.705},{"full_name":"Ta2CBr2_ABA_HMX","name":"Ta2CBr2","n":1,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.199,"d":6.685,"VBM_PBE":-0.059,"CBM_PBE":-0.059,"Eg_PBE":0.0,"VBM_PBE0":-0.258,"CBM_PBE0":0.278,"Eg_PBE0":0.536,"IsGap":1,"e":-38.214,"e_rel":1.341},{"full_name":"Ta2CBr2_ABA_HX","name":"Ta2CBr2","n":1,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.213,"d":6.599,"VBM_PBE":0.414,"CBM_PBE":0.414,"Eg_PBE":0.0,"VBM_PBE0":0.152,"CBM_PBE0":0.728,"Eg_PBE0":0.576,"IsGap":1,"e":-38.599,"e_rel":0.956},{"full_name":"Ti2CBr2_ABC_HM","name":"Ti2CBr2","n":1,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.32,"d":5.781,"VBM_PBE":-1.142,"CBM_PBE":-1.142,"Eg_PBE":0.0,"VBM_PBE0":-1.17,"CBM_PBE0":-1.17,"Eg_PBE0":0.0,"IsGap":0,"e":-33.727,"e_rel":0.0},{"full_name":"Ti2CBr2_ABC_HMX","name":"Ti2CBr2","n":1,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.301,"d":5.852,"VBM_PBE":-1.043,"CBM_PBE":-1.043,"Eg_PBE":0.0,"VBM_PBE0":-1.272,"CBM_PBE0":-0.694,"Eg_PBE0":0.578,"IsGap":1,"e":-33.562,"e_rel":0.165},{"full_name":"Ti2CBr2_ABC_HX","name":"Ti2CBr2","n":1,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.267,"d":5.987,"VBM_PBE":-0.94,"CBM_PBE":-0.822,"Eg_PBE":0.118,"VBM_PBE0":-0.892,"CBM_PBE0":-0.508,"Eg_PBE0":0.384,"IsGap":1,"e":-33.263,"e_rel":0.464},{"full_name":"Ti2CBr2_ABA_H","name":"Ti2CBr2","n":1,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.322,"d":6.028,"VBM_PBE":-0.689,"CBM_PBE":-0.689,"Eg_PBE":0.0,"VBM_PBE0":-1.348,"CBM_PBE0":0.178,"Eg_PBE0":1.526,"IsGap":1,"e":-32.279,"e_rel":1.448},{"full_name":"Ti2CBr2_ABA_HMX","name":"Ti2CBr2","n":1,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.285,"d":6.144,"VBM_PBE":-0.836,"CBM_PBE":-0.812,"Eg_PBE":0.024,"VBM_PBE0":-1.626,"CBM_PBE0":-0.196,"Eg_PBE0":1.43,"IsGap":1,"e":-32.075,"e_rel":1.652},{"full_name":"Ti2CBr2_ABA_HX","name":"Ti2CBr2","n":1,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.251,"d":6.242,"VBM_PBE":-1.127,"CBM_PBE":-1.127,"Eg_PBE":0.0,"VBM_PBE0":-1.534,"CBM_PBE0":-0.642,"Eg_PBE0":0.892,"IsGap":1,"e":-31.865,"e_rel":1.861},{"full_name":"V2CBr2_ABC_HM","name":"V2CBr2","n":1,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.283,"d":5.439,"VBM_PBE":-1.168,"CBM_PBE":-1.122,"Eg_PBE":0.046,"VBM_PBE0":-2.14,"CBM_PBE0":-0.818,"Eg_PBE0":1.322,"IsGap":1,"e":-33.737,"e_rel":0.0},{"full_name":"V2CBr2_ABC_HMX","name":"V2CBr2","n":1,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.229,"d":5.67,"VBM_PBE":-1.093,"CBM_PBE":-1.093,"Eg_PBE":0.0,"VBM_PBE0":-2.466,"CBM_PBE0":-1.05,"Eg_PBE0":1.416,"IsGap":1,"e":-33.24,"e_rel":0.497},{"full_name":"V2CBr2_ABC_HX","name":"V2CBr2","n":1,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.14,"d":5.925,"VBM_PBE":-0.91,"CBM_PBE":-0.91,"Eg_PBE":0.0,"VBM_PBE0":-1.035,"CBM_PBE0":-1.035,"Eg_PBE0":0.0,"IsGap":0,"e":-32.742,"e_rel":0.996},{"full_name":"V2CBr2_ABA_H","name":"V2CBr2","n":1,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.266,"d":5.807,"VBM_PBE":-0.886,"CBM_PBE":-0.886,"Eg_PBE":0.0,"VBM_PBE0":-1.415,"CBM_PBE0":-1.415,"Eg_PBE0":0.0,"IsGap":0,"e":-32.331,"e_rel":1.406},{"full_name":"V2CBr2_ABA_HMX","name":"V2CBr2","n":1,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.173,"d":5.968,"VBM_PBE":-0.495,"CBM_PBE":-0.495,"Eg_PBE":0.0,"VBM_PBE0":-1.844,"CBM_PBE0":-0.114,"Eg_PBE0":1.73,"IsGap":1,"e":-32.063,"e_rel":1.674},{"full_name":"V2CBr2_ABA_HX","name":"V2CBr2","n":1,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.101,"d":6.062,"VBM_PBE":-0.143,"CBM_PBE":-0.143,"Eg_PBE":0.0,"VBM_PBE0":-0.702,"CBM_PBE0":-0.078,"Eg_PBE0":0.624,"IsGap":1,"e":-32.209,"e_rel":1.528},{"full_name":"W2CBr2_ABC_HM","name":"W2CBr2","n":1,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.44,"d":5.757,"VBM_PBE":-1.337,"CBM_PBE":-1.337,"Eg_PBE":0.0,"VBM_PBE0":-1.676,"CBM_PBE0":-0.908,"Eg_PBE0":0.768,"IsGap":1,"e":-38.344,"e_rel":0.0},{"full_name":"W2CBr2_ABC_HMX","name":"W2CBr2","n":1,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.254,"d":6.278,"VBM_PBE":-1.591,"CBM_PBE":-1.591,"Eg_PBE":0.0,"VBM_PBE0":-1.578,"CBM_PBE0":-1.578,"Eg_PBE0":0.0,"IsGap":0,"e":-37.676,"e_rel":0.667},{"full_name":"W2CBr2_ABC_HX","name":"W2CBr2","n":1,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.401,"d":6.047,"VBM_PBE":-0.95,"CBM_PBE":-0.946,"Eg_PBE":0.004,"VBM_PBE0":-0.986,"CBM_PBE0":-0.548,"Eg_PBE0":0.438,"IsGap":1,"e":-37.38,"e_rel":0.964},{"full_name":"W2CBr2_ABA_H","name":"W2CBr2","n":1,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.145,"d":6.6,"VBM_PBE":-0.198,"CBM_PBE":-0.198,"Eg_PBE":0.0,"VBM_PBE0":-0.361,"CBM_PBE0":-0.361,"Eg_PBE0":0.0,"IsGap":0,"e":-37.544,"e_rel":0.799},{"full_name":"W2CBr2_ABA_HMX","name":"W2CBr2","n":1,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.143,"d":6.609,"VBM_PBE":-0.542,"CBM_PBE":-0.542,"Eg_PBE":0.0,"VBM_PBE0":-0.613,"CBM_PBE0":-0.613,"Eg_PBE0":0.0,"IsGap":0,"e":-37.626,"e_rel":0.718},{"full_name":"W2CBr2_ABA_HX","name":"W2CBr2","n":1,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.165,"d":6.562,"VBM_PBE":1.599,"CBM_PBE":1.599,"Eg_PBE":0.0,"VBM_PBE0":1.507,"CBM_PBE0":1.507,"Eg_PBE0":0.0,"IsGap":0,"e":-37.635,"e_rel":0.709},{"full_name":"Y2CBr2_ABC_HM","name":"Y2CBr2","n":1,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.772,"d":6.548,"VBM_PBE":-3.169,"CBM_PBE":-2.228,"Eg_PBE":0.941,"VBM_PBE0":-4.035,"CBM_PBE0":-1.68,"Eg_PBE0":2.355,"IsGap":1,"e":-31.989,"e_rel":0.0},{"full_name":"Y2CBr2_ABC_HMX","name":"Y2CBr2","n":1,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.744,"d":6.655,"VBM_PBE":-3.373,"CBM_PBE":-2.344,"Eg_PBE":1.029,"VBM_PBE0":-4.289,"CBM_PBE0":-1.838,"Eg_PBE0":2.451,"IsGap":1,"e":-31.736,"e_rel":0.253},{"full_name":"Y2CBr2_ABC_HX","name":"Y2CBr2","n":1,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.705,"d":6.773,"VBM_PBE":-3.333,"CBM_PBE":-2.468,"Eg_PBE":0.865,"VBM_PBE0":-4.249,"CBM_PBE0":-2.004,"Eg_PBE0":2.245,"IsGap":1,"e":-31.457,"e_rel":0.531},{"full_name":"Y2CBr2_ABA_H","name":"Y2CBr2","n":1,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.721,"d":6.851,"VBM_PBE":-2.589,"CBM_PBE":-1.602,"Eg_PBE":0.987,"VBM_PBE0":-3.365,"CBM_PBE0":-0.918,"Eg_PBE0":2.447,"IsGap":1,"e":-30.786,"e_rel":1.202},{"full_name":"Y2CBr2_ABA_HMX","name":"Y2CBr2","n":1,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.696,"d":6.928,"VBM_PBE":-2.847,"CBM_PBE":-1.766,"Eg_PBE":1.081,"VBM_PBE0":-3.637,"CBM_PBE0":-0.99,"Eg_PBE0":2.647,"IsGap":1,"e":-30.587,"e_rel":1.401},{"full_name":"Y2CBr2_ABA_HX","name":"Y2CBr2","n":1,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.664,"d":7.015,"VBM_PBE":-3.063,"CBM_PBE":-1.95,"Eg_PBE":1.113,"VBM_PBE0":-3.895,"CBM_PBE0":-1.194,"Eg_PBE0":2.701,"IsGap":1,"e":-30.367,"e_rel":1.622},{"full_name":"Zr2CBr2_ABC_HM","name":"Zr2CBr2","n":1,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.513,"d":6.269,"VBM_PBE":-1.039,"CBM_PBE":-1.039,"Eg_PBE":0.0,"VBM_PBE0":-1.306,"CBM_PBE0":-0.872,"Eg_PBE0":0.434,"IsGap":1,"e":-35.781,"e_rel":0.0},{"full_name":"Zr2CBr2_ABC_HMX","name":"Zr2CBr2","n":1,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.497,"d":6.319,"VBM_PBE":-0.906,"CBM_PBE":-0.906,"Eg_PBE":0.0,"VBM_PBE0":-1.042,"CBM_PBE0":-0.498,"Eg_PBE0":0.544,"IsGap":1,"e":-35.738,"e_rel":0.043},{"full_name":"Zr2CBr2_ABC_HX","name":"Zr2CBr2","n":1,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.458,"d":6.451,"VBM_PBE":-1.026,"CBM_PBE":-0.818,"Eg_PBE":0.208,"VBM_PBE0":-0.954,"CBM_PBE0":-0.472,"Eg_PBE0":0.482,"IsGap":1,"e":-35.543,"e_rel":0.238},{"full_name":"Zr2CBr2_ABA_H","name":"Zr2CBr2","n":1,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.471,"d":6.636,"VBM_PBE":-0.694,"CBM_PBE":-0.65,"Eg_PBE":0.044,"VBM_PBE0":-0.864,"CBM_PBE0":0.008,"Eg_PBE0":0.872,"IsGap":1,"e":-33.985,"e_rel":1.796},{"full_name":"Zr2CBr2_ABA_HMX","name":"Zr2CBr2","n":1,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.443,"d":6.7,"VBM_PBE":-1.008,"CBM_PBE":-1.008,"Eg_PBE":0.0,"VBM_PBE0":-1.098,"CBM_PBE0":-0.546,"Eg_PBE0":0.552,"IsGap":1,"e":-33.973,"e_rel":1.808},{"full_name":"Zr2CBr2_ABA_HX","name":"Zr2CBr2","n":1,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.419,"d":6.757,"VBM_PBE":-1.398,"CBM_PBE":-1.398,"Eg_PBE":0.0,"VBM_PBE0":-1.586,"CBM_PBE0":-0.98,"Eg_PBE0":0.606,"IsGap":1,"e":-33.915,"e_rel":1.866},{"full_name":"Cr2NBr2_ABC_HM","name":"Cr2NBr2","n":1,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.232,"d":5.307,"VBM_PBE":-1.041,"CBM_PBE":-1.041,"Eg_PBE":0.0,"VBM_PBE0":-1.876,"CBM_PBE0":-0.92,"Eg_PBE0":0.956,"IsGap":1,"e":-31.993,"e_rel":0.0},{"full_name":"Cr2NBr2_ABC_HMX","name":"Cr2NBr2","n":1,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.258,"d":5.444,"VBM_PBE":-1.67,"CBM_PBE":-1.504,"Eg_PBE":0.166,"VBM_PBE0":-2.06,"CBM_PBE0":-2.06,"Eg_PBE0":0.0,"IsGap":0,"e":-32.159,"e_rel":-0.166},{"full_name":"Cr2NBr2_ABC_HX","name":"Cr2NBr2","n":1,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.18,"d":5.707,"VBM_PBE":-1.319,"CBM_PBE":-1.319,"Eg_PBE":0.0,"VBM_PBE0":-1.026,"CBM_PBE0":-1.026,"Eg_PBE0":0.0,"IsGap":0,"e":-31.593,"e_rel":0.4},{"full_name":"Cr2NBr2_ABA_H","name":"Cr2NBr2","n":1,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.238,"d":5.573,"VBM_PBE":-0.367,"CBM_PBE":-0.367,"Eg_PBE":0.0,"VBM_PBE0":-0.3,"CBM_PBE0":-0.3,"Eg_PBE0":0.0,"IsGap":0,"e":-31.842,"e_rel":0.152},{"full_name":"Cr2NBr2_ABA_HMX","name":"Cr2NBr2","n":1,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.17,"d":5.791,"VBM_PBE":-1.876,"CBM_PBE":-1.876,"Eg_PBE":0.0,"VBM_PBE0":-2.13,"CBM_PBE0":-1.524,"Eg_PBE0":0.606,"IsGap":1,"e":-31.308,"e_rel":0.685},{"full_name":"Cr2NBr2_ABA_HX","name":"Cr2NBr2","n":1,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.082,"d":5.93,"VBM_PBE":-0.302,"CBM_PBE":-0.302,"Eg_PBE":0.0,"VBM_PBE0":0.239,"CBM_PBE0":0.239,"Eg_PBE0":0.0,"IsGap":0,"e":-30.934,"e_rel":1.06},{"full_name":"Hf2NBr2_ABC_HM","name":"Hf2NBr2","n":1,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.452,"d":6.045,"VBM_PBE":-0.261,"CBM_PBE":-0.261,"Eg_PBE":0.0,"VBM_PBE0":-0.212,"CBM_PBE0":-0.212,"Eg_PBE0":0.0,"IsGap":0,"e":-38.234,"e_rel":0.0},{"full_name":"Hf2NBr2_ABC_HMX","name":"Hf2NBr2","n":1,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.424,"d":6.189,"VBM_PBE":-0.273,"CBM_PBE":-0.273,"Eg_PBE":0.0,"VBM_PBE0":-0.11,"CBM_PBE0":-0.11,"Eg_PBE0":0.0,"IsGap":0,"e":-37.953,"e_rel":0.281},{"full_name":"Hf2NBr2_ABC_HX","name":"Hf2NBr2","n":1,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.318,"d":6.509,"VBM_PBE":-0.367,"CBM_PBE":-0.367,"Eg_PBE":0.0,"VBM_PBE0":-0.155,"CBM_PBE0":-0.155,"Eg_PBE0":0.0,"IsGap":0,"e":-37.916,"e_rel":0.317},{"full_name":"Hf2NBr2_ABA_H","name":"Hf2NBr2","n":1,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.26,"d":6.817,"VBM_PBE":-0.383,"CBM_PBE":-0.383,"Eg_PBE":0.0,"VBM_PBE0":-0.311,"CBM_PBE0":-0.311,"Eg_PBE0":0.0,"IsGap":0,"e":-36.67,"e_rel":1.564},{"full_name":"Hf2NBr2_ABA_HMX","name":"Hf2NBr2","n":1,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.277,"d":6.759,"VBM_PBE":-0.517,"CBM_PBE":-0.517,"Eg_PBE":0.0,"VBM_PBE0":-0.326,"CBM_PBE0":-0.326,"Eg_PBE0":0.0,"IsGap":0,"e":-36.872,"e_rel":1.361},{"full_name":"Hf2NBr2_ABA_HX","name":"Hf2NBr2","n":1,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.286,"d":6.73,"VBM_PBE":-0.505,"CBM_PBE":-0.505,"Eg_PBE":0.0,"VBM_PBE0":-0.243,"CBM_PBE0":-0.243,"Eg_PBE0":0.0,"IsGap":0,"e":-37.165,"e_rel":1.068},{"full_name":"Mo2NBr2_ABC_HM","name":"Mo2NBr2","n":1,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.405,"d":5.746,"VBM_PBE":-1.488,"CBM_PBE":-1.488,"Eg_PBE":0.0,"VBM_PBE0":-1.408,"CBM_PBE0":-1.172,"Eg_PBE0":0.236,"IsGap":1,"e":-34.371,"e_rel":0.0},{"full_name":"Mo2NBr2_ABC_HMX","name":"Mo2NBr2","n":1,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.446,"d":6.205,"VBM_PBE":-1.283,"CBM_PBE":-1.283,"Eg_PBE":0.0,"VBM_PBE0":-1.554,"CBM_PBE0":-1.554,"Eg_PBE0":0.0,"IsGap":0,"e":-33.613,"e_rel":0.758},{"full_name":"Mo2NBr2_ABC_HX","name":"Mo2NBr2","n":1,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.329,"d":6.064,"VBM_PBE":-0.906,"CBM_PBE":-0.906,"Eg_PBE":0.0,"VBM_PBE0":-1.239,"CBM_PBE0":-1.239,"Eg_PBE0":0.0,"IsGap":0,"e":-33.514,"e_rel":0.857},{"full_name":"Mo2NBr2_ABA_H","name":"Mo2NBr2","n":1,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.177,"d":6.395,"VBM_PBE":-0.108,"CBM_PBE":-0.108,"Eg_PBE":0.0,"VBM_PBE0":-0.304,"CBM_PBE0":-0.304,"Eg_PBE0":0.0,"IsGap":0,"e":-33.626,"e_rel":0.745},{"full_name":"Mo2NBr2_ABA_HMX","name":"Mo2NBr2","n":1,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.191,"d":6.419,"VBM_PBE":-0.198,"CBM_PBE":-0.198,"Eg_PBE":0.0,"VBM_PBE0":-0.321,"CBM_PBE0":-0.321,"Eg_PBE0":0.0,"IsGap":0,"e":-33.495,"e_rel":0.877},{"full_name":"Mo2NBr2_ABA_HX","name":"Mo2NBr2","n":1,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.198,"d":6.416,"VBM_PBE":-0.085,"CBM_PBE":-0.085,"Eg_PBE":0.0,"VBM_PBE0":-0.183,"CBM_PBE0":-0.183,"Eg_PBE0":0.0,"IsGap":0,"e":-33.51,"e_rel":0.861},{"full_name":"Nb2NBr2_ABC_HM","name":"Nb2NBr2","n":1,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.472,"d":5.824,"VBM_PBE":-0.984,"CBM_PBE":-0.984,"Eg_PBE":0.0,"VBM_PBE0":-0.959,"CBM_PBE0":-0.959,"Eg_PBE0":0.0,"IsGap":0,"e":-35.837,"e_rel":0.0},{"full_name":"Nb2NBr2_ABC_HMX","name":"Nb2NBr2","n":1,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.457,"d":5.97,"VBM_PBE":-1.397,"CBM_PBE":-1.397,"Eg_PBE":0.0,"VBM_PBE0":-1.395,"CBM_PBE0":-1.395,"Eg_PBE0":0.0,"IsGap":0,"e":-35.361,"e_rel":0.475},{"full_name":"Nb2NBr2_ABC_HX","name":"Nb2NBr2","n":1,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.252,"d":6.44,"VBM_PBE":-0.925,"CBM_PBE":-0.925,"Eg_PBE":0.0,"VBM_PBE0":-0.984,"CBM_PBE0":-0.984,"Eg_PBE0":0.0,"IsGap":0,"e":-35.076,"e_rel":0.76},{"full_name":"Nb2NBr2_ABA_H","name":"Nb2NBr2","n":1,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.201,"d":6.663,"VBM_PBE":-0.666,"CBM_PBE":-0.666,"Eg_PBE":0.0,"VBM_PBE0":-0.737,"CBM_PBE0":-0.737,"Eg_PBE0":0.0,"IsGap":0,"e":-34.738,"e_rel":1.099},{"full_name":"Nb2NBr2_ABA_HMX","name":"Nb2NBr2","n":1,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.199,"d":6.651,"VBM_PBE":-0.343,"CBM_PBE":-0.343,"Eg_PBE":0.0,"VBM_PBE0":-0.334,"CBM_PBE0":-0.334,"Eg_PBE0":0.0,"IsGap":0,"e":-34.872,"e_rel":0.965},{"full_name":"Nb2NBr2_ABA_HX","name":"Nb2NBr2","n":1,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.199,"d":6.656,"VBM_PBE":-0.269,"CBM_PBE":-0.269,"Eg_PBE":0.0,"VBM_PBE0":-0.094,"CBM_PBE0":-0.094,"Eg_PBE0":0.0,"IsGap":0,"e":-34.917,"e_rel":0.92},{"full_name":"Sc2NBr2_ABC_HM","name":"Sc2NBr2","n":1,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.438,"d":6.051,"VBM_PBE":-1.438,"CBM_PBE":-1.438,"Eg_PBE":0.0,"VBM_PBE0":-1.198,"CBM_PBE0":-1.198,"Eg_PBE0":0.0,"IsGap":0,"e":-32.825,"e_rel":0.0},{"full_name":"Sc2NBr2_ABC_HMX","name":"Sc2NBr2","n":1,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.425,"d":6.132,"VBM_PBE":-1.689,"CBM_PBE":-1.689,"Eg_PBE":0.0,"VBM_PBE0":-1.353,"CBM_PBE0":-1.353,"Eg_PBE0":0.0,"IsGap":0,"e":-32.604,"e_rel":0.221},{"full_name":"Sc2NBr2_ABC_HX","name":"Sc2NBr2","n":1,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.404,"d":6.235,"VBM_PBE":-1.898,"CBM_PBE":-1.898,"Eg_PBE":0.0,"VBM_PBE0":-1.575,"CBM_PBE0":-1.575,"Eg_PBE0":0.0,"IsGap":0,"e":-32.295,"e_rel":0.53},{"full_name":"Sc2NBr2_ABA_H","name":"Sc2NBr2","n":1,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.416,"d":6.315,"VBM_PBE":-0.964,"CBM_PBE":-0.964,"Eg_PBE":0.0,"VBM_PBE0":-1.0,"CBM_PBE0":-0.146,"Eg_PBE0":0.854,"IsGap":1,"e":-31.559,"e_rel":1.266},{"full_name":"Sc2NBr2_ABA_HMX","name":"Sc2NBr2","n":1,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.403,"d":6.397,"VBM_PBE":-1.03,"CBM_PBE":-1.03,"Eg_PBE":0.0,"VBM_PBE0":-1.138,"CBM_PBE0":-0.228,"Eg_PBE0":0.91,"IsGap":1,"e":-31.423,"e_rel":1.402},{"full_name":"Sc2NBr2_ABA_HX","name":"Sc2NBr2","n":1,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.371,"d":6.488,"VBM_PBE":-1.169,"CBM_PBE":-1.169,"Eg_PBE":0.0,"VBM_PBE0":-1.342,"CBM_PBE0":-0.55,"Eg_PBE0":0.792,"IsGap":1,"e":-31.075,"e_rel":1.75},{"full_name":"Ta2NBr2_ABC_HM","name":"Ta2NBr2","n":1,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.464,"d":5.815,"VBM_PBE":-0.456,"CBM_PBE":-0.456,"Eg_PBE":0.0,"VBM_PBE0":-0.531,"CBM_PBE0":-0.531,"Eg_PBE0":0.0,"IsGap":0,"e":-38.62,"e_rel":0.0},{"full_name":"Ta2NBr2_ABC_HMX","name":"Ta2NBr2","n":1,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.447,"d":5.958,"VBM_PBE":-0.883,"CBM_PBE":-0.883,"Eg_PBE":0.0,"VBM_PBE0":-1.054,"CBM_PBE0":-1.054,"Eg_PBE0":0.0,"IsGap":0,"e":-38.214,"e_rel":0.406},{"full_name":"Ta2NBr2_ABC_HX","name":"Ta2NBr2","n":1,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.192,"d":6.506,"VBM_PBE":-0.222,"CBM_PBE":-0.222,"Eg_PBE":0.0,"VBM_PBE0":-0.181,"CBM_PBE0":-0.181,"Eg_PBE0":0.0,"IsGap":0,"e":-38.015,"e_rel":0.605},{"full_name":"Ta2NBr2_ABA_H","name":"Ta2NBr2","n":1,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.135,"d":6.786,"VBM_PBE":-0.092,"CBM_PBE":-0.092,"Eg_PBE":0.0,"VBM_PBE0":-0.237,"CBM_PBE0":-0.237,"Eg_PBE0":0.0,"IsGap":0,"e":-37.566,"e_rel":1.054},{"full_name":"Ta2NBr2_ABA_HMX","name":"Ta2NBr2","n":1,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.164,"d":6.711,"VBM_PBE":-0.718,"CBM_PBE":-0.718,"Eg_PBE":0.0,"VBM_PBE0":-0.656,"CBM_PBE0":-0.656,"Eg_PBE0":0.0,"IsGap":0,"e":-37.831,"e_rel":0.789},{"full_name":"Ta2NBr2_ABA_HX","name":"Ta2NBr2","n":1,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.165,"d":6.685,"VBM_PBE":0.209,"CBM_PBE":0.209,"Eg_PBE":0.0,"VBM_PBE0":0.251,"CBM_PBE0":0.251,"Eg_PBE0":0.0,"IsGap":0,"e":-37.972,"e_rel":0.648},{"full_name":"Ti2NBr2_ABC_HM","name":"Ti2NBr2","n":1,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.308,"d":5.68,"VBM_PBE":-0.86,"CBM_PBE":-0.86,"Eg_PBE":0.0,"VBM_PBE0":-0.851,"CBM_PBE0":-0.851,"Eg_PBE0":0.0,"IsGap":0,"e":-34.215,"e_rel":0.0},{"full_name":"Ti2NBr2_ABC_HMX","name":"Ti2NBr2","n":1,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.29,"d":5.791,"VBM_PBE":-0.799,"CBM_PBE":-0.799,"Eg_PBE":0.0,"VBM_PBE0":-0.822,"CBM_PBE0":-0.388,"Eg_PBE0":0.434,"IsGap":1,"e":-33.822,"e_rel":0.393},{"full_name":"Ti2NBr2_ABC_HX","name":"Ti2NBr2","n":1,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.24,"d":5.973,"VBM_PBE":-0.72,"CBM_PBE":-0.72,"Eg_PBE":0.0,"VBM_PBE0":-0.69,"CBM_PBE0":-0.69,"Eg_PBE0":0.0,"IsGap":0,"e":-33.445,"e_rel":0.77},{"full_name":"Ti2NBr2_ABA_H","name":"Ti2NBr2","n":1,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.285,"d":5.981,"VBM_PBE":-0.297,"CBM_PBE":-0.297,"Eg_PBE":0.0,"VBM_PBE0":-0.195,"CBM_PBE0":-0.195,"Eg_PBE0":0.0,"IsGap":0,"e":-32.494,"e_rel":1.721},{"full_name":"Ti2NBr2_ABA_HMX","name":"Ti2NBr2","n":1,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.208,"d":6.176,"VBM_PBE":-0.294,"CBM_PBE":-0.294,"Eg_PBE":0.0,"VBM_PBE0":-0.688,"CBM_PBE0":-0.054,"Eg_PBE0":0.634,"IsGap":1,"e":-32.64,"e_rel":1.575},{"full_name":"Ti2NBr2_ABA_HX","name":"Ti2NBr2","n":1,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.19,"d":6.232,"VBM_PBE":-0.431,"CBM_PBE":-0.431,"Eg_PBE":0.0,"VBM_PBE0":-0.386,"CBM_PBE0":0.156,"Eg_PBE0":0.542,"IsGap":1,"e":-32.701,"e_rel":1.514},{"full_name":"V2NBr2_ABC_HM","name":"V2NBr2","n":1,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.264,"d":5.413,"VBM_PBE":-0.862,"CBM_PBE":-0.862,"Eg_PBE":0.0,"VBM_PBE0":-2.254,"CBM_PBE0":-0.794,"Eg_PBE0":1.46,"IsGap":1,"e":-33.696,"e_rel":0.0},{"full_name":"V2NBr2_ABC_HMX","name":"V2NBr2","n":1,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.251,"d":5.574,"VBM_PBE":-1.329,"CBM_PBE":-1.329,"Eg_PBE":0.0,"VBM_PBE0":-2.256,"CBM_PBE0":-2.256,"Eg_PBE0":0.0,"IsGap":0,"e":-33.292,"e_rel":0.404},{"full_name":"V2NBr2_ABC_HX","name":"V2NBr2","n":1,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.169,"d":5.87,"VBM_PBE":-1.149,"CBM_PBE":-1.149,"Eg_PBE":0.0,"VBM_PBE0":-1.701,"CBM_PBE0":-1.701,"Eg_PBE0":0.0,"IsGap":0,"e":-32.678,"e_rel":1.018},{"full_name":"V2NBr2_ABA_H","name":"V2NBr2","n":1,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.224,"d":5.858,"VBM_PBE":-0.667,"CBM_PBE":-0.667,"Eg_PBE":0.0,"VBM_PBE0":-2.308,"CBM_PBE0":0.128,"Eg_PBE0":2.436,"IsGap":1,"e":-32.654,"e_rel":1.042},{"full_name":"V2NBr2_ABA_HMX","name":"V2NBr2","n":1,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.098,"d":6.044,"VBM_PBE":-0.166,"CBM_PBE":-0.166,"Eg_PBE":0.0,"VBM_PBE0":-0.528,"CBM_PBE0":-0.178,"Eg_PBE0":0.35,"IsGap":1,"e":-32.423,"e_rel":1.273},{"full_name":"V2NBr2_ABA_HX","name":"V2NBr2","n":1,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.075,"d":6.085,"VBM_PBE":-0.541,"CBM_PBE":-0.541,"Eg_PBE":0.0,"VBM_PBE0":-0.536,"CBM_PBE0":-0.338,"Eg_PBE0":0.198,"IsGap":1,"e":-32.395,"e_rel":1.301},{"full_name":"W2NBr2_ABC_HM","name":"W2NBr2","n":1,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.038,"d":6.829,"VBM_PBE":-0.697,"CBM_PBE":-0.697,"Eg_PBE":0.0,"VBM_PBE0":-0.833,"CBM_PBE0":-0.833,"Eg_PBE0":0.0,"IsGap":0,"e":-35.722,"e_rel":0.0},{"full_name":"W2NBr2_ABC_HMX","name":"W2NBr2","n":1,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.056,"d":6.814,"VBM_PBE":-0.634,"CBM_PBE":-0.634,"Eg_PBE":0.0,"VBM_PBE0":-0.655,"CBM_PBE0":-0.655,"Eg_PBE0":0.0,"IsGap":0,"e":-35.584,"e_rel":0.137},{"full_name":"W2NBr2_ABC_HX","name":"W2NBr2","n":1,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.417,"d":5.983,"VBM_PBE":-0.774,"CBM_PBE":-0.774,"Eg_PBE":0.0,"VBM_PBE0":-0.878,"CBM_PBE0":-0.878,"Eg_PBE0":0.0,"IsGap":0,"e":-36.336,"e_rel":-0.614},{"full_name":"W2NBr2_ABA_H","name":"W2NBr2","n":1,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.119,"d":6.588,"VBM_PBE":-0.751,"CBM_PBE":-0.751,"Eg_PBE":0.0,"VBM_PBE0":-0.813,"CBM_PBE0":-0.813,"Eg_PBE0":0.0,"IsGap":0,"e":-36.407,"e_rel":-0.685},{"full_name":"W2NBr2_ABA_HMX","name":"W2NBr2","n":1,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.167,"d":6.537,"VBM_PBE":-0.982,"CBM_PBE":-0.982,"Eg_PBE":0.0,"VBM_PBE0":-1.017,"CBM_PBE0":-1.017,"Eg_PBE0":0.0,"IsGap":0,"e":-36.346,"e_rel":-0.624},{"full_name":"W2NBr2_ABA_HX","name":"W2NBr2","n":1,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.186,"d":6.501,"VBM_PBE":-0.195,"CBM_PBE":-0.195,"Eg_PBE":0.0,"VBM_PBE0":-0.246,"CBM_PBE0":-0.246,"Eg_PBE0":0.0,"IsGap":0,"e":-36.457,"e_rel":-0.735},{"full_name":"Y2NBr2_ABC_HM","name":"Y2NBr2","n":1,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.664,"d":6.501,"VBM_PBE":-1.614,"CBM_PBE":-1.614,"Eg_PBE":0.0,"VBM_PBE0":-1.467,"CBM_PBE0":-1.467,"Eg_PBE0":0.0,"IsGap":0,"e":-33.19,"e_rel":0.0},{"full_name":"Y2NBr2_ABC_HMX","name":"Y2NBr2","n":1,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.653,"d":6.563,"VBM_PBE":-1.809,"CBM_PBE":-1.809,"Eg_PBE":0.0,"VBM_PBE0":-1.503,"CBM_PBE0":-1.503,"Eg_PBE0":0.0,"IsGap":0,"e":-33.036,"e_rel":0.155},{"full_name":"Y2NBr2_ABC_HX","name":"Y2NBr2","n":1,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.629,"d":6.661,"VBM_PBE":-1.985,"CBM_PBE":-1.985,"Eg_PBE":0.0,"VBM_PBE0":-1.652,"CBM_PBE0":-1.652,"Eg_PBE0":0.0,"IsGap":0,"e":-32.841,"e_rel":0.35},{"full_name":"Y2NBr2_ABA_H","name":"Y2NBr2","n":1,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.614,"d":6.835,"VBM_PBE":-1.12,"CBM_PBE":-1.12,"Eg_PBE":0.0,"VBM_PBE0":-0.649,"CBM_PBE0":-0.649,"Eg_PBE0":0.0,"IsGap":0,"e":-31.819,"e_rel":1.372},{"full_name":"Y2NBr2_ABA_HMX","name":"Y2NBr2","n":1,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.611,"d":6.908,"VBM_PBE":1.835,"CBM_PBE":1.835,"Eg_PBE":0.0,"VBM_PBE0":1.592,"CBM_PBE0":2.468,"Eg_PBE0":0.876,"IsGap":1,"e":-31.801,"e_rel":1.389},{"full_name":"Y2NBr2_ABA_HX","name":"Y2NBr2","n":1,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.571,"d":6.96,"VBM_PBE":-1.292,"CBM_PBE":-1.292,"Eg_PBE":0.0,"VBM_PBE0":-1.472,"CBM_PBE0":-0.848,"Eg_PBE0":0.624,"IsGap":1,"e":-31.588,"e_rel":1.602},{"full_name":"Zr2NBr2_ABC_HM","name":"Zr2NBr2","n":1,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.5,"d":6.14,"VBM_PBE":-0.843,"CBM_PBE":-0.843,"Eg_PBE":0.0,"VBM_PBE0":-0.831,"CBM_PBE0":-0.831,"Eg_PBE0":0.0,"IsGap":0,"e":-35.982,"e_rel":0.0},{"full_name":"Zr2NBr2_ABC_HMX","name":"Zr2NBr2","n":1,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.488,"d":6.226,"VBM_PBE":-0.815,"CBM_PBE":-0.815,"Eg_PBE":0.0,"VBM_PBE0":-0.608,"CBM_PBE0":-0.608,"Eg_PBE0":0.0,"IsGap":0,"e":-35.614,"e_rel":0.368},{"full_name":"Zr2NBr2_ABC_HX","name":"Zr2NBr2","n":1,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.375,"d":6.548,"VBM_PBE":-0.724,"CBM_PBE":-0.724,"Eg_PBE":0.0,"VBM_PBE0":-0.562,"CBM_PBE0":-0.504,"Eg_PBE0":0.058,"IsGap":1,"e":-35.515,"e_rel":0.467},{"full_name":"Zr2NBr2_ABA_H","name":"Zr2NBr2","n":1,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.319,"d":6.866,"VBM_PBE":-0.721,"CBM_PBE":-0.721,"Eg_PBE":0.0,"VBM_PBE0":-0.686,"CBM_PBE0":-0.686,"Eg_PBE0":0.0,"IsGap":0,"e":-34.377,"e_rel":1.604},{"full_name":"Zr2NBr2_ABA_HMX","name":"Zr2NBr2","n":1,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.335,"d":6.801,"VBM_PBE":-0.748,"CBM_PBE":-0.748,"Eg_PBE":0.0,"VBM_PBE0":-0.448,"CBM_PBE0":-0.448,"Eg_PBE0":0.0,"IsGap":0,"e":-34.535,"e_rel":1.446},{"full_name":"Zr2NBr2_ABA_HX","name":"Zr2NBr2","n":1,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.353,"d":6.766,"VBM_PBE":-1.423,"CBM_PBE":-1.423,"Eg_PBE":0.0,"VBM_PBE0":-1.0,"CBM_PBE0":-1.0,"Eg_PBE0":0.0,"IsGap":0,"e":-34.706,"e_rel":1.275},{"full_name":"Cr2CCl2_ABC_HM","name":"Cr2CCl2","n":1,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.171,"d":5.113,"VBM_PBE":-1.901,"CBM_PBE":-1.901,"Eg_PBE":0.0,"VBM_PBE0":-2.34,"CBM_PBE0":-2.34,"Eg_PBE0":0.0,"IsGap":0,"e":-34.26,"e_rel":0.0},{"full_name":"Cr2CCl2_ABC_HMX","name":"Cr2CCl2","n":1,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.101,"d":5.328,"VBM_PBE":-2.103,"CBM_PBE":-2.103,"Eg_PBE":0.0,"VBM_PBE0":-2.052,"CBM_PBE0":-1.422,"Eg_PBE0":0.63,"IsGap":1,"e":-33.435,"e_rel":0.825},{"full_name":"Cr2CCl2_ABC_HX","name":"Cr2CCl2","n":1,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.105,"d":5.463,"VBM_PBE":-1.82,"CBM_PBE":-1.82,"Eg_PBE":0.0,"VBM_PBE0":-1.482,"CBM_PBE0":-1.324,"Eg_PBE0":0.158,"IsGap":1,"e":-33.719,"e_rel":0.54},{"full_name":"Cr2CCl2_ABA_H","name":"Cr2CCl2","n":1,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.229,"d":5.168,"VBM_PBE":-1.612,"CBM_PBE":-1.612,"Eg_PBE":0.0,"VBM_PBE0":-2.238,"CBM_PBE0":-0.662,"Eg_PBE0":1.576,"IsGap":1,"e":-33.088,"e_rel":1.172},{"full_name":"Cr2CCl2_ABA_HMX","name":"Cr2CCl2","n":1,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.105,"d":5.596,"VBM_PBE":-0.986,"CBM_PBE":-0.986,"Eg_PBE":0.0,"VBM_PBE0":-2.623,"CBM_PBE0":-0.376,"Eg_PBE0":2.247,"IsGap":1,"e":-33.243,"e_rel":1.017},{"full_name":"Cr2CCl2_ABA_HX","name":"Cr2CCl2","n":1,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.957,"d":5.74,"VBM_PBE":-0.84,"CBM_PBE":-0.84,"Eg_PBE":0.0,"VBM_PBE0":-2.032,"CBM_PBE0":-0.35,"Eg_PBE0":1.682,"IsGap":1,"e":-32.988,"e_rel":1.272},{"full_name":"Hf2CCl2_ABC_HM","name":"Hf2CCl2","n":1,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.398,"d":5.898,"VBM_PBE":-0.758,"CBM_PBE":-0.758,"Eg_PBE":0.0,"VBM_PBE0":-1.004,"CBM_PBE0":-0.452,"Eg_PBE0":0.552,"IsGap":1,"e":-40.112,"e_rel":0.0},{"full_name":"Hf2CCl2_ABC_HMX","name":"Hf2CCl2","n":1,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.382,"d":5.962,"VBM_PBE":-0.599,"CBM_PBE":-0.599,"Eg_PBE":0.0,"VBM_PBE0":-0.678,"CBM_PBE0":-0.114,"Eg_PBE0":0.564,"IsGap":1,"e":-40.084,"e_rel":0.028},{"full_name":"Hf2CCl2_ABC_HX","name":"Hf2CCl2","n":1,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.336,"d":6.117,"VBM_PBE":-0.926,"CBM_PBE":-0.66,"Eg_PBE":0.266,"VBM_PBE0":-0.816,"CBM_PBE0":-0.266,"Eg_PBE0":0.55,"IsGap":1,"e":-39.861,"e_rel":0.251},{"full_name":"Hf2CCl2_ABA_H","name":"Hf2CCl2","n":1,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.337,"d":6.284,"VBM_PBE":-0.546,"CBM_PBE":-0.546,"Eg_PBE":0.0,"VBM_PBE0":-0.59,"CBM_PBE0":0.058,"Eg_PBE0":0.648,"IsGap":1,"e":-38.307,"e_rel":1.804},{"full_name":"Hf2CCl2_ABA_HMX","name":"Hf2CCl2","n":1,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.32,"d":6.333,"VBM_PBE":-0.963,"CBM_PBE":-0.963,"Eg_PBE":0.0,"VBM_PBE0":-0.703,"CBM_PBE0":-0.703,"Eg_PBE0":0.0,"IsGap":0,"e":-38.304,"e_rel":1.808},{"full_name":"Hf2CCl2_ABA_HX","name":"Hf2CCl2","n":1,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.296,"d":6.408,"VBM_PBE":-1.517,"CBM_PBE":-1.517,"Eg_PBE":0.0,"VBM_PBE0":-1.608,"CBM_PBE0":-1.608,"Eg_PBE0":0.0,"IsGap":0,"e":-38.191,"e_rel":1.921},{"full_name":"Mo2CCl2_ABC_HM","name":"Mo2CCl2","n":1,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.36,"d":5.431,"VBM_PBE":-1.056,"CBM_PBE":-0.888,"Eg_PBE":0.168,"VBM_PBE0":-1.796,"CBM_PBE0":-0.404,"Eg_PBE0":1.392,"IsGap":1,"e":-36.5,"e_rel":0.0},{"full_name":"Mo2CCl2_ABC_HMX","name":"Mo2CCl2","n":1,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.166,"d":6.02,"VBM_PBE":-1.384,"CBM_PBE":-1.384,"Eg_PBE":0.0,"VBM_PBE0":-1.453,"CBM_PBE0":-1.453,"Eg_PBE0":0.0,"IsGap":0,"e":-36.036,"e_rel":0.464},{"full_name":"Mo2CCl2_ABC_HX","name":"Mo2CCl2","n":1,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.14,"d":6.055,"VBM_PBE":-1.275,"CBM_PBE":-1.275,"Eg_PBE":0.0,"VBM_PBE0":-1.487,"CBM_PBE0":-1.487,"Eg_PBE0":0.0,"IsGap":0,"e":-36.133,"e_rel":0.366},{"full_name":"Mo2CCl2_ABA_H","name":"Mo2CCl2","n":1,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.078,"d":6.274,"VBM_PBE":-0.911,"CBM_PBE":-0.911,"Eg_PBE":0.0,"VBM_PBE0":-1.1,"CBM_PBE0":-1.1,"Eg_PBE0":0.0,"IsGap":0,"e":-36.048,"e_rel":0.452},{"full_name":"Mo2CCl2_ABA_HMX","name":"Mo2CCl2","n":1,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.074,"d":6.292,"VBM_PBE":-0.749,"CBM_PBE":-0.749,"Eg_PBE":0.0,"VBM_PBE0":-0.9,"CBM_PBE0":-0.9,"Eg_PBE0":0.0,"IsGap":0,"e":-36.01,"e_rel":0.489},{"full_name":"Mo2CCl2_ABA_HX","name":"Mo2CCl2","n":1,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.091,"d":6.263,"VBM_PBE":-0.733,"CBM_PBE":-0.733,"Eg_PBE":0.0,"VBM_PBE0":-0.886,"CBM_PBE0":-0.886,"Eg_PBE0":0.0,"IsGap":0,"e":-35.894,"e_rel":0.606},{"full_name":"Nb2CCl2_ABC_HM","name":"Nb2CCl2","n":1,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.334,"d":5.795,"VBM_PBE":-1.279,"CBM_PBE":-1.279,"Eg_PBE":0.0,"VBM_PBE0":-1.267,"CBM_PBE0":-1.267,"Eg_PBE0":0.0,"IsGap":0,"e":-37.913,"e_rel":0.0},{"full_name":"Nb2CCl2_ABC_HMX","name":"Nb2CCl2","n":1,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.253,"d":6.056,"VBM_PBE":-1.391,"CBM_PBE":-1.391,"Eg_PBE":0.0,"VBM_PBE0":-1.43,"CBM_PBE0":-1.43,"Eg_PBE0":0.0,"IsGap":0,"e":-37.47,"e_rel":0.442},{"full_name":"Nb2CCl2_ABC_HX","name":"Nb2CCl2","n":1,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.186,"d":6.198,"VBM_PBE":-1.102,"CBM_PBE":-1.102,"Eg_PBE":0.0,"VBM_PBE0":-1.182,"CBM_PBE0":-1.182,"Eg_PBE0":0.0,"IsGap":0,"e":-37.394,"e_rel":0.519},{"full_name":"Nb2CCl2_ABA_H","name":"Nb2CCl2","n":1,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.139,"d":6.481,"VBM_PBE":-1.154,"CBM_PBE":-1.154,"Eg_PBE":0.0,"VBM_PBE0":-1.332,"CBM_PBE0":-0.852,"Eg_PBE0":0.48,"IsGap":1,"e":-36.517,"e_rel":1.395},{"full_name":"Nb2CCl2_ABA_HMX","name":"Nb2CCl2","n":1,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.15,"d":6.411,"VBM_PBE":-1.359,"CBM_PBE":-1.359,"Eg_PBE":0.0,"VBM_PBE0":-1.444,"CBM_PBE0":-0.818,"Eg_PBE0":0.626,"IsGap":1,"e":-36.797,"e_rel":1.116},{"full_name":"Nb2CCl2_ABA_HX","name":"Nb2CCl2","n":1,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.161,"d":6.328,"VBM_PBE":-0.734,"CBM_PBE":-0.734,"Eg_PBE":0.0,"VBM_PBE0":-1.06,"CBM_PBE0":-0.472,"Eg_PBE0":0.588,"IsGap":1,"e":-37.131,"e_rel":0.782},{"full_name":"Sc2CCl2_ABC_HM","name":"Sc2CCl2","n":1,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.448,"d":5.814,"VBM_PBE":-3.387,"CBM_PBE":-2.44,"Eg_PBE":0.947,"VBM_PBE0":-4.203,"CBM_PBE0":-1.724,"Eg_PBE0":2.479,"IsGap":1,"e":-33.305,"e_rel":0.0},{"full_name":"Sc2CCl2_ABC_HMX","name":"Sc2CCl2","n":1,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.421,"d":5.936,"VBM_PBE":-3.659,"CBM_PBE":-2.611,"Eg_PBE":1.048,"VBM_PBE0":-4.501,"CBM_PBE0":-1.962,"Eg_PBE0":2.539,"IsGap":1,"e":-32.935,"e_rel":0.371},{"full_name":"Sc2CCl2_ABC_HX","name":"Sc2CCl2","n":1,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.389,"d":6.077,"VBM_PBE":-3.715,"CBM_PBE":-2.799,"Eg_PBE":0.916,"VBM_PBE0":-4.653,"CBM_PBE0":-2.224,"Eg_PBE0":2.429,"IsGap":1,"e":-32.525,"e_rel":0.781},{"full_name":"Sc2CCl2_ABA_H","name":"Sc2CCl2","n":1,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.42,"d":6.054,"VBM_PBE":-2.645,"CBM_PBE":-1.866,"Eg_PBE":0.779,"VBM_PBE0":-3.333,"CBM_PBE0":-1.018,"Eg_PBE0":2.315,"IsGap":1,"e":-32.198,"e_rel":1.107},{"full_name":"Sc2CCl2_ABA_HMX","name":"Sc2CCl2","n":1,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.392,"d":6.152,"VBM_PBE":-2.937,"CBM_PBE":-1.966,"Eg_PBE":0.971,"VBM_PBE0":-3.657,"CBM_PBE0":-1.128,"Eg_PBE0":2.529,"IsGap":1,"e":-31.873,"e_rel":1.433},{"full_name":"Sc2CCl2_ABA_HX","name":"Sc2CCl2","n":1,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.367,"d":6.277,"VBM_PBE":-3.217,"CBM_PBE":-2.1,"Eg_PBE":1.117,"VBM_PBE0":-3.953,"CBM_PBE0":-1.276,"Eg_PBE0":2.677,"IsGap":1,"e":-31.516,"e_rel":1.789},{"full_name":"Ta2CCl2_ABC_HM","name":"Ta2CCl2","n":1,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.316,"d":5.766,"VBM_PBE":-0.587,"CBM_PBE":-0.587,"Eg_PBE":0.0,"VBM_PBE0":-0.519,"CBM_PBE0":-0.519,"Eg_PBE0":0.0,"IsGap":0,"e":-41.124,"e_rel":0.0},{"full_name":"Ta2CCl2_ABC_HMX","name":"Ta2CCl2","n":1,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.229,"d":6.06,"VBM_PBE":-0.836,"CBM_PBE":-0.836,"Eg_PBE":0.0,"VBM_PBE0":-0.852,"CBM_PBE0":-0.852,"Eg_PBE0":0.0,"IsGap":0,"e":-40.673,"e_rel":0.451},{"full_name":"Ta2CCl2_ABC_HX","name":"Ta2CCl2","n":1,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.15,"d":6.23,"VBM_PBE":-0.471,"CBM_PBE":-0.471,"Eg_PBE":0.0,"VBM_PBE0":-0.93,"CBM_PBE0":-0.504,"Eg_PBE0":0.426,"IsGap":1,"e":-40.66,"e_rel":0.464},{"full_name":"Ta2CCl2_ABA_H","name":"Ta2CCl2","n":1,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.108,"d":6.494,"VBM_PBE":-0.674,"CBM_PBE":-0.674,"Eg_PBE":0.0,"VBM_PBE0":-0.566,"CBM_PBE0":-0.4,"Eg_PBE0":0.166,"IsGap":1,"e":-39.856,"e_rel":1.268},{"full_name":"Ta2CCl2_ABA_HMX","name":"Ta2CCl2","n":1,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.118,"d":6.432,"VBM_PBE":-0.501,"CBM_PBE":-0.501,"Eg_PBE":0.0,"VBM_PBE0":-0.734,"CBM_PBE0":-0.166,"Eg_PBE0":0.568,"IsGap":1,"e":-40.206,"e_rel":0.918},{"full_name":"Ta2CCl2_ABA_HX","name":"Ta2CCl2","n":1,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.136,"d":6.335,"VBM_PBE":-0.087,"CBM_PBE":-0.087,"Eg_PBE":0.0,"VBM_PBE0":-0.342,"CBM_PBE0":0.25,"Eg_PBE0":0.592,"IsGap":1,"e":-40.649,"e_rel":0.475},{"full_name":"Ti2CCl2_ABC_HM","name":"Ti2CCl2","n":1,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.227,"d":5.546,"VBM_PBE":-1.571,"CBM_PBE":-1.571,"Eg_PBE":0.0,"VBM_PBE0":-1.457,"CBM_PBE0":-1.457,"Eg_PBE0":0.0,"IsGap":0,"e":-35.547,"e_rel":0.0},{"full_name":"Ti2CCl2_ABC_HMX","name":"Ti2CCl2","n":1,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.208,"d":5.612,"VBM_PBE":-1.495,"CBM_PBE":-1.495,"Eg_PBE":0.0,"VBM_PBE0":-1.674,"CBM_PBE0":-1.074,"Eg_PBE0":0.6,"IsGap":1,"e":-35.354,"e_rel":0.193},{"full_name":"Ti2CCl2_ABC_HX","name":"Ti2CCl2","n":1,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.171,"d":5.754,"VBM_PBE":-1.592,"CBM_PBE":-1.348,"Eg_PBE":0.244,"VBM_PBE0":-1.536,"CBM_PBE0":-0.876,"Eg_PBE0":0.66,"IsGap":1,"e":-35.06,"e_rel":0.487},{"full_name":"Ti2CCl2_ABA_H","name":"Ti2CCl2","n":1,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.235,"d":5.745,"VBM_PBE":-1.083,"CBM_PBE":-1.083,"Eg_PBE":0.0,"VBM_PBE0":-1.596,"CBM_PBE0":-0.158,"Eg_PBE0":1.438,"IsGap":1,"e":-34.183,"e_rel":1.364},{"full_name":"Ti2CCl2_ABA_HMX","name":"Ti2CCl2","n":1,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.181,"d":5.892,"VBM_PBE":-1.319,"CBM_PBE":-1.319,"Eg_PBE":0.0,"VBM_PBE0":-1.794,"CBM_PBE0":-0.656,"Eg_PBE0":1.138,"IsGap":1,"e":-33.984,"e_rel":1.563},{"full_name":"Ti2CCl2_ABA_HX","name":"Ti2CCl2","n":1,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.154,"d":5.988,"VBM_PBE":-1.723,"CBM_PBE":-1.723,"Eg_PBE":0.0,"VBM_PBE0":-1.992,"CBM_PBE0":-1.21,"Eg_PBE0":0.782,"IsGap":1,"e":-33.778,"e_rel":1.769},{"full_name":"V2CCl2_ABC_HM","name":"V2CCl2","n":1,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.149,"d":5.324,"VBM_PBE":-1.458,"CBM_PBE":-1.458,"Eg_PBE":0.0,"VBM_PBE0":-1.604,"CBM_PBE0":-1.604,"Eg_PBE0":0.0,"IsGap":0,"e":-35.501,"e_rel":0.0},{"full_name":"V2CCl2_ABC_HMX","name":"V2CCl2","n":1,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.114,"d":5.488,"VBM_PBE":-1.522,"CBM_PBE":-1.522,"Eg_PBE":0.0,"VBM_PBE0":-2.16,"CBM_PBE0":-1.536,"Eg_PBE0":0.624,"IsGap":1,"e":-34.963,"e_rel":0.537},{"full_name":"V2CCl2_ABC_HX","name":"V2CCl2","n":1,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.023,"d":5.699,"VBM_PBE":-1.08,"CBM_PBE":-1.08,"Eg_PBE":0.0,"VBM_PBE0":-1.318,"CBM_PBE0":-1.318,"Eg_PBE0":0.0,"IsGap":0,"e":-34.684,"e_rel":0.816},{"full_name":"V2CCl2_ABA_H","name":"V2CCl2","n":1,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.092,"d":5.734,"VBM_PBE":-0.957,"CBM_PBE":-0.957,"Eg_PBE":0.0,"VBM_PBE0":-1.396,"CBM_PBE0":-1.396,"Eg_PBE0":0.0,"IsGap":0,"e":-34.285,"e_rel":1.216},{"full_name":"V2CCl2_ABA_HMX","name":"V2CCl2","n":1,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.013,"d":5.806,"VBM_PBE":-0.88,"CBM_PBE":-0.88,"Eg_PBE":0.0,"VBM_PBE0":-1.832,"CBM_PBE0":-0.066,"Eg_PBE0":1.766,"IsGap":1,"e":-34.287,"e_rel":1.214},{"full_name":"V2CCl2_ABA_HX","name":"V2CCl2","n":1,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.993,"d":5.823,"VBM_PBE":-0.777,"CBM_PBE":-0.777,"Eg_PBE":0.0,"VBM_PBE0":-1.35,"CBM_PBE0":-0.72,"Eg_PBE0":0.63,"IsGap":1,"e":-34.463,"e_rel":1.037},{"full_name":"W2CCl2_ABC_HM","name":"W2CCl2","n":1,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.377,"d":5.471,"VBM_PBE":-0.65,"CBM_PBE":-0.534,"Eg_PBE":0.116,"VBM_PBE0":-1.2,"CBM_PBE0":-0.016,"Eg_PBE0":1.184,"IsGap":1,"e":-39.593,"e_rel":0.0},{"full_name":"W2CCl2_ABC_HMX","name":"W2CCl2","n":1,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.151,"d":6.113,"VBM_PBE":-1.092,"CBM_PBE":-1.092,"Eg_PBE":0.0,"VBM_PBE0":-1.354,"CBM_PBE0":-1.354,"Eg_PBE0":0.0,"IsGap":0,"e":-39.182,"e_rel":0.411},{"full_name":"W2CCl2_ABC_HX","name":"W2CCl2","n":1,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.129,"d":6.13,"VBM_PBE":-0.989,"CBM_PBE":-0.989,"Eg_PBE":0.0,"VBM_PBE0":-1.16,"CBM_PBE0":-1.16,"Eg_PBE0":0.0,"IsGap":0,"e":-39.313,"e_rel":0.28},{"full_name":"W2CCl2_ABA_H","name":"W2CCl2","n":1,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.062,"d":6.362,"VBM_PBE":-0.625,"CBM_PBE":-0.625,"Eg_PBE":0.0,"VBM_PBE0":-0.764,"CBM_PBE0":-0.764,"Eg_PBE0":0.0,"IsGap":0,"e":-39.523,"e_rel":0.071},{"full_name":"W2CCl2_ABA_HMX","name":"W2CCl2","n":1,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.062,"d":6.371,"VBM_PBE":-0.482,"CBM_PBE":-0.482,"Eg_PBE":0.0,"VBM_PBE0":-0.586,"CBM_PBE0":-0.586,"Eg_PBE0":0.0,"IsGap":0,"e":-39.542,"e_rel":0.051},{"full_name":"W2CCl2_ABA_HX","name":"W2CCl2","n":1,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.08,"d":6.342,"VBM_PBE":-0.501,"CBM_PBE":-0.501,"Eg_PBE":0.0,"VBM_PBE0":-0.611,"CBM_PBE0":-0.611,"Eg_PBE0":0.0,"IsGap":0,"e":-39.47,"e_rel":0.123},{"full_name":"Y2CCl2_ABC_HM","name":"Y2CCl2","n":1,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.72,"d":6.197,"VBM_PBE":-3.383,"CBM_PBE":-2.37,"Eg_PBE":1.013,"VBM_PBE0":-4.209,"CBM_PBE0":-1.774,"Eg_PBE0":2.435,"IsGap":1,"e":-33.502,"e_rel":0.0},{"full_name":"Y2CCl2_ABC_HMX","name":"Y2CCl2","n":1,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.685,"d":6.331,"VBM_PBE":-3.591,"CBM_PBE":-2.545,"Eg_PBE":1.046,"VBM_PBE0":-4.467,"CBM_PBE0":-1.992,"Eg_PBE0":2.475,"IsGap":1,"e":-33.206,"e_rel":0.296},{"full_name":"Y2CCl2_ABC_HX","name":"Y2CCl2","n":1,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.646,"d":6.471,"VBM_PBE":-3.683,"CBM_PBE":-2.725,"Eg_PBE":0.958,"VBM_PBE0":-4.595,"CBM_PBE0":-2.214,"Eg_PBE0":2.381,"IsGap":1,"e":-32.886,"e_rel":0.616},{"full_name":"Y2CCl2_ABA_H","name":"Y2CCl2","n":1,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.675,"d":6.478,"VBM_PBE":-2.773,"CBM_PBE":-1.76,"Eg_PBE":1.013,"VBM_PBE0":-3.511,"CBM_PBE0":-1.048,"Eg_PBE0":2.463,"IsGap":1,"e":-32.341,"e_rel":1.161},{"full_name":"Y2CCl2_ABA_HMX","name":"Y2CCl2","n":1,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.643,"d":6.573,"VBM_PBE":-3.067,"CBM_PBE":-1.888,"Eg_PBE":1.179,"VBM_PBE0":-3.821,"CBM_PBE0":-1.162,"Eg_PBE0":2.659,"IsGap":1,"e":-32.104,"e_rel":1.398},{"full_name":"Y2CCl2_ABA_HX","name":"Y2CCl2","n":1,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.606,"d":6.685,"VBM_PBE":-3.319,"CBM_PBE":-2.148,"Eg_PBE":1.171,"VBM_PBE0":-4.105,"CBM_PBE0":-1.352,"Eg_PBE0":2.753,"IsGap":1,"e":-31.846,"e_rel":1.656},{"full_name":"Zr2CCl2_ABC_HM","name":"Zr2CCl2","n":1,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.445,"d":5.996,"VBM_PBE":-1.372,"CBM_PBE":-1.372,"Eg_PBE":0.0,"VBM_PBE0":-1.482,"CBM_PBE0":-1.104,"Eg_PBE0":0.378,"IsGap":1,"e":-37.36,"e_rel":0.0},{"full_name":"Zr2CCl2_ABC_HMX","name":"Zr2CCl2","n":1,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.43,"d":6.053,"VBM_PBE":-1.231,"CBM_PBE":-1.231,"Eg_PBE":0.0,"VBM_PBE0":-1.33,"CBM_PBE0":-0.774,"Eg_PBE0":0.556,"IsGap":1,"e":-37.299,"e_rel":0.061},{"full_name":"Zr2CCl2_ABC_HX","name":"Zr2CCl2","n":1,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.386,"d":6.196,"VBM_PBE":-1.546,"CBM_PBE":-1.254,"Eg_PBE":0.292,"VBM_PBE0":-1.46,"CBM_PBE0":-0.786,"Eg_PBE0":0.674,"IsGap":1,"e":-37.106,"e_rel":0.254},{"full_name":"Zr2CCl2_ABA_H","name":"Zr2CCl2","n":1,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.395,"d":6.354,"VBM_PBE":-1.027,"CBM_PBE":-1.027,"Eg_PBE":0.0,"VBM_PBE0":-1.15,"CBM_PBE0":-0.386,"Eg_PBE0":0.764,"IsGap":1,"e":-35.653,"e_rel":1.707},{"full_name":"Zr2CCl2_ABA_HMX","name":"Zr2CCl2","n":1,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.374,"d":6.405,"VBM_PBE":-1.403,"CBM_PBE":-1.403,"Eg_PBE":0.0,"VBM_PBE0":-1.158,"CBM_PBE0":-1.15,"Eg_PBE0":0.008,"IsGap":1,"e":-35.639,"e_rel":1.721},{"full_name":"Zr2CCl2_ABA_HX","name":"Zr2CCl2","n":1,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.345,"d":6.473,"VBM_PBE":-1.873,"CBM_PBE":-1.873,"Eg_PBE":0.0,"VBM_PBE0":-1.676,"CBM_PBE0":-1.676,"Eg_PBE0":0.0,"IsGap":0,"e":-35.586,"e_rel":1.774},{"full_name":"Cr2NCl2_ABC_HM","name":"Cr2NCl2","n":1,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.163,"d":5.105,"VBM_PBE":-1.81,"CBM_PBE":-1.748,"Eg_PBE":0.062,"VBM_PBE0":-2.226,"CBM_PBE0":-1.786,"Eg_PBE0":0.44,"IsGap":1,"e":-34.187,"e_rel":0.0},{"full_name":"Cr2NCl2_ABC_HMX","name":"Cr2NCl2","n":1,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.129,"d":5.43,"VBM_PBE":-1.516,"CBM_PBE":-1.516,"Eg_PBE":0.0,"VBM_PBE0":-1.458,"CBM_PBE0":-1.458,"Eg_PBE0":0.0,"IsGap":0,"e":-33.785,"e_rel":0.402},{"full_name":"Cr2NCl2_ABC_HX","name":"Cr2NCl2","n":1,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.083,"d":5.445,"VBM_PBE":-1.992,"CBM_PBE":-1.992,"Eg_PBE":0.0,"VBM_PBE0":-2.733,"CBM_PBE0":-2.733,"Eg_PBE0":0.0,"IsGap":0,"e":-33.248,"e_rel":0.938},{"full_name":"Cr2NCl2_ABA_H","name":"Cr2NCl2","n":1,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.106,"d":5.565,"VBM_PBE":-1.053,"CBM_PBE":-1.053,"Eg_PBE":0.0,"VBM_PBE0":-1.254,"CBM_PBE0":0.136,"Eg_PBE0":1.39,"IsGap":1,"e":-33.664,"e_rel":0.522},{"full_name":"Cr2NCl2_ABA_HMX","name":"Cr2NCl2","n":1,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.05,"d":5.597,"VBM_PBE":-0.871,"CBM_PBE":-0.871,"Eg_PBE":0.0,"VBM_PBE0":-0.384,"CBM_PBE0":0.138,"Eg_PBE0":0.522,"IsGap":1,"e":-33.339,"e_rel":0.848},{"full_name":"Cr2NCl2_ABA_HX","name":"Cr2NCl2","n":1,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.961,"d":5.681,"VBM_PBE":-0.808,"CBM_PBE":-0.808,"Eg_PBE":0.0,"VBM_PBE0":-0.424,"CBM_PBE0":-0.328,"Eg_PBE0":0.096,"IsGap":1,"e":-32.918,"e_rel":1.269},{"full_name":"Hf2NCl2_ABC_HM","name":"Hf2NCl2","n":1,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.388,"d":5.759,"VBM_PBE":-0.514,"CBM_PBE":-0.514,"Eg_PBE":0.0,"VBM_PBE0":-0.44,"CBM_PBE0":-0.44,"Eg_PBE0":0.0,"IsGap":0,"e":-39.952,"e_rel":0.0},{"full_name":"Hf2NCl2_ABC_HMX","name":"Hf2NCl2","n":1,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.279,"d":6.131,"VBM_PBE":-0.644,"CBM_PBE":-0.644,"Eg_PBE":0.0,"VBM_PBE0":-0.926,"CBM_PBE0":-0.452,"Eg_PBE0":0.474,"IsGap":1,"e":-39.59,"e_rel":0.362},{"full_name":"Hf2NCl2_ABC_HX","name":"Hf2NCl2","n":1,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.232,"d":6.276,"VBM_PBE":-0.771,"CBM_PBE":-0.771,"Eg_PBE":0.0,"VBM_PBE0":-0.652,"CBM_PBE0":-0.652,"Eg_PBE0":0.0,"IsGap":0,"e":-39.734,"e_rel":0.218},{"full_name":"Hf2NCl2_ABA_H","name":"Hf2NCl2","n":1,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.177,"d":6.544,"VBM_PBE":-0.839,"CBM_PBE":-0.839,"Eg_PBE":0.0,"VBM_PBE0":-0.763,"CBM_PBE0":-0.763,"Eg_PBE0":0.0,"IsGap":0,"e":-38.669,"e_rel":1.283},{"full_name":"Hf2NCl2_ABA_HMX","name":"Hf2NCl2","n":1,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.197,"d":6.488,"VBM_PBE":-0.957,"CBM_PBE":-0.957,"Eg_PBE":0.0,"VBM_PBE0":-0.79,"CBM_PBE0":-0.79,"Eg_PBE0":0.0,"IsGap":0,"e":-38.837,"e_rel":1.115},{"full_name":"Hf2NCl2_ABA_HX","name":"Hf2NCl2","n":1,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.207,"d":6.452,"VBM_PBE":-0.966,"CBM_PBE":-0.966,"Eg_PBE":0.0,"VBM_PBE0":-0.697,"CBM_PBE0":-0.697,"Eg_PBE0":0.0,"IsGap":0,"e":-39.098,"e_rel":0.854},{"full_name":"Mo2NCl2_ABC_HM","name":"Mo2NCl2","n":1,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":2.976,"d":6.477,"VBM_PBE":-0.631,"CBM_PBE":-0.631,"Eg_PBE":0.0,"VBM_PBE0":-0.797,"CBM_PBE0":-0.797,"Eg_PBE0":0.0,"IsGap":0,"e":-34.844,"e_rel":0.0},{"full_name":"Mo2NCl2_ABC_HMX","name":"Mo2NCl2","n":1,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.312,"d":5.632,"VBM_PBE":-1.127,"CBM_PBE":-1.127,"Eg_PBE":0.0,"VBM_PBE0":-1.121,"CBM_PBE0":-1.121,"Eg_PBE0":0.0,"IsGap":0,"e":-35.311,"e_rel":-0.467},{"full_name":"Mo2NCl2_ABC_HX","name":"Mo2NCl2","n":1,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.142,"d":6.014,"VBM_PBE":-0.94,"CBM_PBE":-0.94,"Eg_PBE":0.0,"VBM_PBE0":-1.186,"CBM_PBE0":-1.186,"Eg_PBE0":0.0,"IsGap":0,"e":-34.989,"e_rel":-0.145},{"full_name":"Mo2NCl2_ABA_H","name":"Mo2NCl2","n":1,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.052,"d":6.252,"VBM_PBE":-0.399,"CBM_PBE":-0.399,"Eg_PBE":0.0,"VBM_PBE0":-0.576,"CBM_PBE0":-0.576,"Eg_PBE0":0.0,"IsGap":0,"e":-35.507,"e_rel":-0.663},{"full_name":"Mo2NCl2_ABA_HMX","name":"Mo2NCl2","n":1,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.09,"d":6.19,"VBM_PBE":-0.451,"CBM_PBE":-0.451,"Eg_PBE":0.0,"VBM_PBE0":-0.653,"CBM_PBE0":-0.653,"Eg_PBE0":0.0,"IsGap":0,"e":-35.277,"e_rel":-0.433},{"full_name":"Mo2NCl2_ABA_HX","name":"Mo2NCl2","n":1,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.114,"d":6.176,"VBM_PBE":-0.68,"CBM_PBE":-0.68,"Eg_PBE":0.0,"VBM_PBE0":-0.794,"CBM_PBE0":-0.794,"Eg_PBE0":0.0,"IsGap":0,"e":-35.218,"e_rel":-0.374},{"full_name":"Nb2NCl2_ABC_HM","name":"Nb2NCl2","n":1,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.425,"d":5.518,"VBM_PBE":-1.312,"CBM_PBE":-1.312,"Eg_PBE":0.0,"VBM_PBE0":-1.418,"CBM_PBE0":-1.418,"Eg_PBE0":0.0,"IsGap":0,"e":-37.265,"e_rel":0.0},{"full_name":"Nb2NCl2_ABC_HMX","name":"Nb2NCl2","n":1,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.156,"d":6.227,"VBM_PBE":-1.036,"CBM_PBE":-1.036,"Eg_PBE":0.0,"VBM_PBE0":-1.071,"CBM_PBE0":-1.071,"Eg_PBE0":0.0,"IsGap":0,"e":-36.763,"e_rel":0.502},{"full_name":"Nb2NCl2_ABC_HX","name":"Nb2NCl2","n":1,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.143,"d":6.255,"VBM_PBE":-0.93,"CBM_PBE":-0.93,"Eg_PBE":0.0,"VBM_PBE0":-0.831,"CBM_PBE0":-0.831,"Eg_PBE0":0.0,"IsGap":0,"e":-36.839,"e_rel":0.426},{"full_name":"Nb2NCl2_ABA_H","name":"Nb2NCl2","n":1,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.1,"d":6.464,"VBM_PBE":-0.961,"CBM_PBE":-0.961,"Eg_PBE":0.0,"VBM_PBE0":-0.951,"CBM_PBE0":-0.951,"Eg_PBE0":0.0,"IsGap":0,"e":-36.669,"e_rel":0.597},{"full_name":"Nb2NCl2_ABA_HMX","name":"Nb2NCl2","n":1,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.112,"d":6.418,"VBM_PBE":-0.638,"CBM_PBE":-0.638,"Eg_PBE":0.0,"VBM_PBE0":-0.597,"CBM_PBE0":-0.597,"Eg_PBE0":0.0,"IsGap":0,"e":-36.791,"e_rel":0.475},{"full_name":"Nb2NCl2_ABA_HX","name":"Nb2NCl2","n":1,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.126,"d":6.382,"VBM_PBE":-0.41,"CBM_PBE":-0.41,"Eg_PBE":0.0,"VBM_PBE0":-0.258,"CBM_PBE0":-0.258,"Eg_PBE0":0.0,"IsGap":0,"e":-36.777,"e_rel":0.488},{"full_name":"Sc2NCl2_ABC_HM","name":"Sc2NCl2","n":1,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.358,"d":5.767,"VBM_PBE":-1.748,"CBM_PBE":-1.748,"Eg_PBE":0.0,"VBM_PBE0":-1.476,"CBM_PBE0":-1.476,"Eg_PBE0":0.0,"IsGap":0,"e":-34.591,"e_rel":0.0},{"full_name":"Sc2NCl2_ABC_HMX","name":"Sc2NCl2","n":1,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.345,"d":5.855,"VBM_PBE":-2.053,"CBM_PBE":-2.053,"Eg_PBE":0.0,"VBM_PBE0":-1.686,"CBM_PBE0":-1.686,"Eg_PBE0":0.0,"IsGap":0,"e":-34.345,"e_rel":0.246},{"full_name":"Sc2NCl2_ABC_HX","name":"Sc2NCl2","n":1,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.315,"d":5.972,"VBM_PBE":-2.302,"CBM_PBE":-2.302,"Eg_PBE":0.0,"VBM_PBE0":-1.933,"CBM_PBE0":-1.933,"Eg_PBE0":0.0,"IsGap":0,"e":-34.041,"e_rel":0.55},{"full_name":"Sc2NCl2_ABA_H","name":"Sc2NCl2","n":1,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.34,"d":5.992,"VBM_PBE":-1.304,"CBM_PBE":-1.304,"Eg_PBE":0.0,"VBM_PBE0":-1.216,"CBM_PBE0":-0.486,"Eg_PBE0":0.73,"IsGap":1,"e":-33.449,"e_rel":1.143},{"full_name":"Sc2NCl2_ABA_HMX","name":"Sc2NCl2","n":1,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.321,"d":6.088,"VBM_PBE":-1.381,"CBM_PBE":-1.381,"Eg_PBE":0.0,"VBM_PBE0":-1.434,"CBM_PBE0":-0.594,"Eg_PBE0":0.84,"IsGap":1,"e":-33.242,"e_rel":1.349},{"full_name":"Sc2NCl2_ABA_HX","name":"Sc2NCl2","n":1,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.289,"d":6.184,"VBM_PBE":-1.577,"CBM_PBE":-1.577,"Eg_PBE":0.0,"VBM_PBE0":-1.716,"CBM_PBE0":-0.98,"Eg_PBE0":0.736,"IsGap":1,"e":-32.941,"e_rel":1.651},{"full_name":"Ta2NCl2_ABC_HM","name":"Ta2NCl2","n":1,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.108,"d":6.294,"VBM_PBE":-0.557,"CBM_PBE":-0.557,"Eg_PBE":0.0,"VBM_PBE0":-0.642,"CBM_PBE0":-0.642,"Eg_PBE0":0.0,"IsGap":0,"e":-39.463,"e_rel":0.0},{"full_name":"Ta2NCl2_ABC_HMX","name":"Ta2NCl2","n":1,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.112,"d":6.283,"VBM_PBE":-0.454,"CBM_PBE":-0.454,"Eg_PBE":0.0,"VBM_PBE0":-0.457,"CBM_PBE0":-0.457,"Eg_PBE0":0.0,"IsGap":0,"e":-39.71,"e_rel":-0.246},{"full_name":"Ta2NCl2_ABC_HX","name":"Ta2NCl2","n":1,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.109,"d":6.287,"VBM_PBE":-0.327,"CBM_PBE":-0.327,"Eg_PBE":0.0,"VBM_PBE0":-0.218,"CBM_PBE0":-0.218,"Eg_PBE0":0.0,"IsGap":0,"e":-39.867,"e_rel":-0.404},{"full_name":"Ta2NCl2_ABA_H","name":"Ta2NCl2","n":1,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.055,"d":6.534,"VBM_PBE":-0.666,"CBM_PBE":-0.666,"Eg_PBE":0.0,"VBM_PBE0":-0.506,"CBM_PBE0":-0.506,"Eg_PBE0":0.0,"IsGap":0,"e":-39.647,"e_rel":-0.183},{"full_name":"Ta2NCl2_ABA_HMX","name":"Ta2NCl2","n":1,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.075,"d":6.464,"VBM_PBE":-0.117,"CBM_PBE":-0.117,"Eg_PBE":0.0,"VBM_PBE0":-0.055,"CBM_PBE0":-0.055,"Eg_PBE0":0.0,"IsGap":0,"e":-39.861,"e_rel":-0.398},{"full_name":"Ta2NCl2_ABA_HX","name":"Ta2NCl2","n":1,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.091,"d":6.43,"VBM_PBE":-0.013,"CBM_PBE":-0.013,"Eg_PBE":0.0,"VBM_PBE0":0.06,"CBM_PBE0":0.06,"Eg_PBE0":0.0,"IsGap":0,"e":-39.902,"e_rel":-0.439},{"full_name":"Ti2NCl2_ABC_HM","name":"Ti2NCl2","n":1,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.22,"d":5.423,"VBM_PBE":-1.224,"CBM_PBE":-1.224,"Eg_PBE":0.0,"VBM_PBE0":-1.122,"CBM_PBE0":-1.122,"Eg_PBE0":0.0,"IsGap":0,"e":-35.977,"e_rel":0.0},{"full_name":"Ti2NCl2_ABC_HMX","name":"Ti2NCl2","n":1,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.199,"d":5.549,"VBM_PBE":-1.144,"CBM_PBE":-1.144,"Eg_PBE":0.0,"VBM_PBE0":-0.969,"CBM_PBE0":-0.969,"Eg_PBE0":0.0,"IsGap":0,"e":-35.606,"e_rel":0.371},{"full_name":"Ti2NCl2_ABC_HX","name":"Ti2NCl2","n":1,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.102,"d":5.819,"VBM_PBE":-0.996,"CBM_PBE":-0.996,"Eg_PBE":0.0,"VBM_PBE0":-1.162,"CBM_PBE0":-0.542,"Eg_PBE0":0.62,"IsGap":1,"e":-35.369,"e_rel":0.609},{"full_name":"Ti2NCl2_ABA_H","name":"Ti2NCl2","n":1,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.22,"d":5.65,"VBM_PBE":-0.674,"CBM_PBE":-0.674,"Eg_PBE":0.0,"VBM_PBE0":-0.534,"CBM_PBE0":-0.534,"Eg_PBE0":0.0,"IsGap":0,"e":-34.606,"e_rel":1.371},{"full_name":"Ti2NCl2_ABA_HMX","name":"Ti2NCl2","n":1,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.093,"d":5.952,"VBM_PBE":-0.842,"CBM_PBE":-0.842,"Eg_PBE":0.0,"VBM_PBE0":-1.004,"CBM_PBE0":-0.738,"Eg_PBE0":0.266,"IsGap":1,"e":-34.725,"e_rel":1.252},{"full_name":"Ti2NCl2_ABA_HX","name":"Ti2NCl2","n":1,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.083,"d":5.979,"VBM_PBE":-1.025,"CBM_PBE":-1.025,"Eg_PBE":0.0,"VBM_PBE0":-0.944,"CBM_PBE0":-0.43,"Eg_PBE0":0.514,"IsGap":1,"e":-34.81,"e_rel":1.167},{"full_name":"V2NCl2_ABC_HM","name":"V2NCl2","n":1,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.199,"d":5.134,"VBM_PBE":-1.442,"CBM_PBE":-1.402,"Eg_PBE":0.04,"VBM_PBE0":-2.535,"CBM_PBE0":-1.086,"Eg_PBE0":1.449,"IsGap":1,"e":-35.561,"e_rel":0.0},{"full_name":"V2NCl2_ABC_HMX","name":"V2NCl2","n":1,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.173,"d":5.331,"VBM_PBE":-1.693,"CBM_PBE":-1.693,"Eg_PBE":0.0,"VBM_PBE0":-3.191,"CBM_PBE0":-1.82,"Eg_PBE0":1.371,"IsGap":1,"e":-34.912,"e_rel":0.649},{"full_name":"V2NCl2_ABC_HX","name":"V2NCl2","n":1,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.985,"d":5.743,"VBM_PBE":-0.944,"CBM_PBE":-0.944,"Eg_PBE":0.0,"VBM_PBE0":-1.057,"CBM_PBE0":-1.057,"Eg_PBE0":0.0,"IsGap":0,"e":-34.561,"e_rel":1.0},{"full_name":"V2NCl2_ABA_H","name":"V2NCl2","n":1,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.125,"d":5.596,"VBM_PBE":-0.712,"CBM_PBE":-0.712,"Eg_PBE":0.0,"VBM_PBE0":-1.746,"CBM_PBE0":-1.746,"Eg_PBE0":0.0,"IsGap":0,"e":-34.643,"e_rel":0.918},{"full_name":"V2NCl2_ABA_HMX","name":"V2NCl2","n":1,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.985,"d":5.8,"VBM_PBE":-0.586,"CBM_PBE":-0.586,"Eg_PBE":0.0,"VBM_PBE0":-1.052,"CBM_PBE0":-0.41,"Eg_PBE0":0.642,"IsGap":1,"e":-34.581,"e_rel":0.98},{"full_name":"V2NCl2_ABA_HX","name":"V2NCl2","n":1,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.973,"d":5.825,"VBM_PBE":-0.346,"CBM_PBE":-0.346,"Eg_PBE":0.0,"VBM_PBE0":-0.596,"CBM_PBE0":-0.596,"Eg_PBE0":0.0,"IsGap":0,"e":-34.571,"e_rel":0.99},{"full_name":"W2NCl2_ABC_HM","name":"W2NCl2","n":1,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":2.941,"d":6.647,"VBM_PBE":-0.349,"CBM_PBE":-0.349,"Eg_PBE":0.0,"VBM_PBE0":-0.586,"CBM_PBE0":-0.586,"Eg_PBE0":0.0,"IsGap":0,"e":-37.873,"e_rel":0.0},{"full_name":"W2NCl2_ABC_HMX","name":"W2NCl2","n":1,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":2.942,"d":6.701,"VBM_PBE":-0.256,"CBM_PBE":-0.256,"Eg_PBE":0.0,"VBM_PBE0":-0.366,"CBM_PBE0":-0.366,"Eg_PBE0":0.0,"IsGap":0,"e":-37.537,"e_rel":0.336},{"full_name":"W2NCl2_ABC_HX","name":"W2NCl2","n":1,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.137,"d":6.084,"VBM_PBE":-0.601,"CBM_PBE":-0.601,"Eg_PBE":0.0,"VBM_PBE0":-0.789,"CBM_PBE0":-0.789,"Eg_PBE0":0.0,"IsGap":0,"e":-37.762,"e_rel":0.111},{"full_name":"W2NCl2_ABA_H","name":"W2NCl2","n":1,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.969,"d":6.537,"VBM_PBE":-0.288,"CBM_PBE":-0.288,"Eg_PBE":0.0,"VBM_PBE0":-0.443,"CBM_PBE0":-0.443,"Eg_PBE0":0.0,"IsGap":0,"e":-38.539,"e_rel":-0.666},{"full_name":"W2NCl2_ABA_HMX","name":"W2NCl2","n":1,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.052,"d":6.349,"VBM_PBE":-0.13,"CBM_PBE":-0.13,"Eg_PBE":0.0,"VBM_PBE0":-0.099,"CBM_PBE0":-0.099,"Eg_PBE0":0.0,"IsGap":0,"e":-38.142,"e_rel":-0.269},{"full_name":"W2NCl2_ABA_HX","name":"W2NCl2","n":1,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.108,"d":6.255,"VBM_PBE":-0.206,"CBM_PBE":-0.206,"Eg_PBE":0.0,"VBM_PBE0":-0.228,"CBM_PBE0":-0.228,"Eg_PBE0":0.0,"IsGap":0,"e":-38.203,"e_rel":-0.33},{"full_name":"Y2NCl2_ABC_HM","name":"Y2NCl2","n":1,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.606,"d":6.185,"VBM_PBE":-1.82,"CBM_PBE":-1.82,"Eg_PBE":0.0,"VBM_PBE0":-1.65,"CBM_PBE0":-1.65,"Eg_PBE0":0.0,"IsGap":0,"e":-34.764,"e_rel":0.0},{"full_name":"Y2NCl2_ABC_HMX","name":"Y2NCl2","n":1,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.595,"d":6.258,"VBM_PBE":-2.062,"CBM_PBE":-2.062,"Eg_PBE":0.0,"VBM_PBE0":-1.729,"CBM_PBE0":-1.729,"Eg_PBE0":0.0,"IsGap":0,"e":-34.578,"e_rel":0.186},{"full_name":"Y2NCl2_ABC_HX","name":"Y2NCl2","n":1,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.564,"d":6.37,"VBM_PBE":-2.267,"CBM_PBE":-2.267,"Eg_PBE":0.0,"VBM_PBE0":-1.868,"CBM_PBE0":-1.868,"Eg_PBE0":0.0,"IsGap":0,"e":-34.365,"e_rel":0.399},{"full_name":"Y2NCl2_ABA_H","name":"Y2NCl2","n":1,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.561,"d":6.48,"VBM_PBE":-1.312,"CBM_PBE":-1.312,"Eg_PBE":0.0,"VBM_PBE0":-0.889,"CBM_PBE0":-0.889,"Eg_PBE0":0.0,"IsGap":0,"e":-33.448,"e_rel":1.316},{"full_name":"Y2NCl2_ABA_HMX","name":"Y2NCl2","n":1,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.549,"d":6.574,"VBM_PBE":-1.354,"CBM_PBE":-1.354,"Eg_PBE":0.0,"VBM_PBE0":-1.588,"CBM_PBE0":-0.776,"Eg_PBE0":0.812,"IsGap":1,"e":-33.388,"e_rel":1.376},{"full_name":"Y2NCl2_ABA_HX","name":"Y2NCl2","n":1,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.515,"d":6.64,"VBM_PBE":-1.602,"CBM_PBE":-1.602,"Eg_PBE":0.0,"VBM_PBE0":-1.776,"CBM_PBE0":-1.154,"Eg_PBE0":0.622,"IsGap":1,"e":-33.164,"e_rel":1.599},{"full_name":"Zr2NCl2_ABC_HM","name":"Zr2NCl2","n":1,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.441,"d":5.846,"VBM_PBE":-1.14,"CBM_PBE":-1.14,"Eg_PBE":0.0,"VBM_PBE0":-1.09,"CBM_PBE0":-1.09,"Eg_PBE0":0.0,"IsGap":0,"e":-37.549,"e_rel":0.0},{"full_name":"Zr2NCl2_ABC_HMX","name":"Zr2NCl2","n":1,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.349,"d":6.16,"VBM_PBE":-1.144,"CBM_PBE":-1.144,"Eg_PBE":0.0,"VBM_PBE0":-1.093,"CBM_PBE0":-1.093,"Eg_PBE0":0.0,"IsGap":0,"e":-37.158,"e_rel":0.392},{"full_name":"Zr2NCl2_ABC_HX","name":"Zr2NCl2","n":1,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.295,"d":6.31,"VBM_PBE":-1.159,"CBM_PBE":-1.159,"Eg_PBE":0.0,"VBM_PBE0":-1.002,"CBM_PBE0":-1.002,"Eg_PBE0":0.0,"IsGap":0,"e":-37.199,"e_rel":0.35},{"full_name":"Zr2NCl2_ABA_H","name":"Zr2NCl2","n":1,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.24,"d":6.593,"VBM_PBE":-1.225,"CBM_PBE":-1.225,"Eg_PBE":0.0,"VBM_PBE0":-1.142,"CBM_PBE0":-1.142,"Eg_PBE0":0.0,"IsGap":0,"e":-36.206,"e_rel":1.344},{"full_name":"Zr2NCl2_ABA_HMX","name":"Zr2NCl2","n":1,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.258,"d":6.537,"VBM_PBE":-1.23,"CBM_PBE":-1.23,"Eg_PBE":0.0,"VBM_PBE0":-0.88,"CBM_PBE0":-0.88,"Eg_PBE0":0.0,"IsGap":0,"e":-36.329,"e_rel":1.221},{"full_name":"Zr2NCl2_ABA_HX","name":"Zr2NCl2","n":1,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.271,"d":6.496,"VBM_PBE":-1.259,"CBM_PBE":-1.259,"Eg_PBE":0.0,"VBM_PBE0":-0.824,"CBM_PBE0":-0.824,"Eg_PBE0":0.0,"IsGap":0,"e":-36.52,"e_rel":1.029},{"full_name":"Cr2CF2_ABC_HM","name":"Cr2CF2","n":1,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.929,"d":4.723,"VBM_PBE":-3.628,"CBM_PBE":-3.628,"Eg_PBE":0.0,"VBM_PBE0":-3.973,"CBM_PBE0":-3.329,"Eg_PBE0":0.644,"IsGap":1,"e":-37.888,"e_rel":0.0},{"full_name":"Cr2CF2_ABC_HMX","name":"Cr2CF2","n":1,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.874,"d":4.827,"VBM_PBE":-3.724,"CBM_PBE":-3.724,"Eg_PBE":0.0,"VBM_PBE0":-4.053,"CBM_PBE0":-2.885,"Eg_PBE0":1.168,"IsGap":1,"e":-37.711,"e_rel":0.177},{"full_name":"Cr2CF2_ABC_HX","name":"Cr2CF2","n":1,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.728,"d":5.115,"VBM_PBE":-3.48,"CBM_PBE":-3.48,"Eg_PBE":0.0,"VBM_PBE0":-4.135,"CBM_PBE0":-3.513,"Eg_PBE0":0.622,"IsGap":1,"e":-37.272,"e_rel":0.615},{"full_name":"Cr2CF2_ABA_H","name":"Cr2CF2","n":1,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.697,"d":5.174,"VBM_PBE":-3.339,"CBM_PBE":-3.339,"Eg_PBE":0.0,"VBM_PBE0":-3.436,"CBM_PBE0":-3.436,"Eg_PBE0":0.0,"IsGap":0,"e":-37.694,"e_rel":0.194},{"full_name":"Cr2CF2_ABA_HMX","name":"Cr2CF2","n":1,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.675,"d":5.234,"VBM_PBE":-3.226,"CBM_PBE":-3.226,"Eg_PBE":0.0,"VBM_PBE0":-3.986,"CBM_PBE0":-3.986,"Eg_PBE0":0.0,"IsGap":0,"e":-37.622,"e_rel":0.266},{"full_name":"Cr2CF2_ABA_HX","name":"Cr2CF2","n":1,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.677,"d":5.277,"VBM_PBE":-3.157,"CBM_PBE":-3.157,"Eg_PBE":0.0,"VBM_PBE0":-3.848,"CBM_PBE0":-3.848,"Eg_PBE0":0.0,"IsGap":0,"e":-37.499,"e_rel":0.388},{"full_name":"Hf2CF2_ABC_HM","name":"Hf2CF2","n":1,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.205,"d":5.171,"VBM_PBE":-1.413,"CBM_PBE":-1.413,"Eg_PBE":0.0,"VBM_PBE0":-1.28,"CBM_PBE0":-1.28,"Eg_PBE0":0.0,"IsGap":0,"e":-43.975,"e_rel":0.0},{"full_name":"Hf2CF2_ABC_HMX","name":"Hf2CF2","n":1,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.184,"d":5.252,"VBM_PBE":-1.568,"CBM_PBE":-0.94,"Eg_PBE":0.628,"VBM_PBE0":-1.7,"CBM_PBE0":-0.36,"Eg_PBE0":1.34,"IsGap":1,"e":-43.941,"e_rel":0.035},{"full_name":"Hf2CF2_ABC_HX","name":"Hf2CF2","n":1,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.141,"d":5.409,"VBM_PBE":-2.162,"CBM_PBE":-1.72,"Eg_PBE":0.442,"VBM_PBE0":-2.146,"CBM_PBE0":-1.222,"Eg_PBE0":0.924,"IsGap":1,"e":-43.665,"e_rel":0.31},{"full_name":"Hf2CF2_ABA_H","name":"Hf2CF2","n":1,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.157,"d":5.482,"VBM_PBE":-1.219,"CBM_PBE":-1.219,"Eg_PBE":0.0,"VBM_PBE0":-1.352,"CBM_PBE0":-0.6,"Eg_PBE0":0.752,"IsGap":1,"e":-42.346,"e_rel":1.629},{"full_name":"Hf2CF2_ABA_HMX","name":"Hf2CF2","n":1,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.145,"d":5.527,"VBM_PBE":-1.748,"CBM_PBE":-1.748,"Eg_PBE":0.0,"VBM_PBE0":-1.444,"CBM_PBE0":-1.444,"Eg_PBE0":0.0,"IsGap":0,"e":-42.351,"e_rel":1.624},{"full_name":"Hf2CF2_ABA_HX","name":"Hf2CF2","n":1,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.107,"d":5.653,"VBM_PBE":-2.546,"CBM_PBE":-2.546,"Eg_PBE":0.0,"VBM_PBE0":-2.19,"CBM_PBE0":-2.19,"Eg_PBE0":0.0,"IsGap":0,"e":-42.213,"e_rel":1.762},{"full_name":"Mo2CF2_ABC_HM","name":"Mo2CF2","n":1,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.236,"d":4.598,"VBM_PBE":-2.428,"CBM_PBE":-2.23,"Eg_PBE":0.198,"VBM_PBE0":-3.257,"CBM_PBE0":-1.758,"Eg_PBE0":1.499,"IsGap":1,"e":-39.789,"e_rel":0.0},{"full_name":"Mo2CF2_ABC_HMX","name":"Mo2CF2","n":1,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.912,"d":5.595,"VBM_PBE":-2.987,"CBM_PBE":-2.987,"Eg_PBE":0.0,"VBM_PBE0":-3.272,"CBM_PBE0":-3.272,"Eg_PBE0":0.0,"IsGap":0,"e":-39.232,"e_rel":0.556},{"full_name":"Mo2CF2_ABC_HX","name":"Mo2CF2","n":1,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.957,"d":5.46,"VBM_PBE":-3.252,"CBM_PBE":-3.252,"Eg_PBE":0.0,"VBM_PBE0":-3.52,"CBM_PBE0":-3.52,"Eg_PBE0":0.0,"IsGap":0,"e":-39.495,"e_rel":0.294},{"full_name":"Mo2CF2_ABA_H","name":"Mo2CF2","n":1,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.885,"d":5.68,"VBM_PBE":-2.895,"CBM_PBE":-2.895,"Eg_PBE":0.0,"VBM_PBE0":-3.204,"CBM_PBE0":-3.204,"Eg_PBE0":0.0,"IsGap":0,"e":-39.908,"e_rel":-0.119},{"full_name":"Mo2CF2_ABA_HMX","name":"Mo2CF2","n":1,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.877,"d":5.704,"VBM_PBE":-2.654,"CBM_PBE":-2.654,"Eg_PBE":0.0,"VBM_PBE0":-2.93,"CBM_PBE0":-2.93,"Eg_PBE0":0.0,"IsGap":0,"e":-39.869,"e_rel":-0.08},{"full_name":"Mo2CF2_ABA_HX","name":"Mo2CF2","n":1,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.908,"d":5.663,"VBM_PBE":-2.681,"CBM_PBE":-2.681,"Eg_PBE":0.0,"VBM_PBE0":-2.939,"CBM_PBE0":-2.939,"Eg_PBE0":0.0,"IsGap":0,"e":-39.649,"e_rel":0.14},{"full_name":"Nb2CF2_ABC_HM","name":"Nb2CF2","n":1,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.174,"d":5.062,"VBM_PBE":-2.36,"CBM_PBE":-2.36,"Eg_PBE":0.0,"VBM_PBE0":-2.472,"CBM_PBE0":-2.472,"Eg_PBE0":0.0,"IsGap":0,"e":-41.389,"e_rel":0.0},{"full_name":"Nb2CF2_ABC_HMX","name":"Nb2CF2","n":1,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.045,"d":5.466,"VBM_PBE":-2.598,"CBM_PBE":-2.598,"Eg_PBE":0.0,"VBM_PBE0":-2.779,"CBM_PBE0":-2.779,"Eg_PBE0":0.0,"IsGap":0,"e":-40.939,"e_rel":0.45},{"full_name":"Nb2CF2_ABC_HX","name":"Nb2CF2","n":1,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.993,"d":5.57,"VBM_PBE":-2.296,"CBM_PBE":-2.296,"Eg_PBE":0.0,"VBM_PBE0":-2.716,"CBM_PBE0":-2.716,"Eg_PBE0":0.0,"IsGap":0,"e":-41.172,"e_rel":0.218},{"full_name":"Nb2CF2_ABA_H","name":"Nb2CF2","n":1,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.939,"d":5.852,"VBM_PBE":-2.861,"CBM_PBE":-2.861,"Eg_PBE":0.0,"VBM_PBE0":-3.291,"CBM_PBE0":-2.657,"Eg_PBE0":0.634,"IsGap":1,"e":-40.511,"e_rel":0.878},{"full_name":"Nb2CF2_ABA_HMX","name":"Nb2CF2","n":1,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.955,"d":5.792,"VBM_PBE":-2.743,"CBM_PBE":-2.743,"Eg_PBE":0.0,"VBM_PBE0":-3.223,"CBM_PBE0":-2.563,"Eg_PBE0":0.66,"IsGap":1,"e":-40.77,"e_rel":0.619},{"full_name":"Nb2CF2_ABA_HX","name":"Nb2CF2","n":1,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.975,"d":5.693,"VBM_PBE":-2.348,"CBM_PBE":-2.348,"Eg_PBE":0.0,"VBM_PBE0":-2.779,"CBM_PBE0":-2.15,"Eg_PBE0":0.629,"IsGap":1,"e":-41.191,"e_rel":0.198},{"full_name":"Sc2CF2_ABC_HM","name":"Sc2CF2","n":1,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.225,"d":4.885,"VBM_PBE":-3.271,"CBM_PBE":-2.302,"Eg_PBE":0.969,"VBM_PBE0":-3.953,"CBM_PBE0":-1.418,"Eg_PBE0":2.535,"IsGap":1,"e":-37.86,"e_rel":0.0},{"full_name":"Sc2CF2_ABC_HMX","name":"Sc2CF2","n":1,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.192,"d":5.06,"VBM_PBE":-3.723,"CBM_PBE":-2.779,"Eg_PBE":0.944,"VBM_PBE0":-4.433,"CBM_PBE0":-1.986,"Eg_PBE0":2.447,"IsGap":1,"e":-37.277,"e_rel":0.583},{"full_name":"Sc2CF2_ABC_HX","name":"Sc2CF2","n":1,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.151,"d":5.249,"VBM_PBE":-4.181,"CBM_PBE":-3.291,"Eg_PBE":0.89,"VBM_PBE0":-4.911,"CBM_PBE0":-2.589,"Eg_PBE0":2.322,"IsGap":1,"e":-36.644,"e_rel":1.216},{"full_name":"Sc2CF2_ABA_H","name":"Sc2CF2","n":1,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.216,"d":5.02,"VBM_PBE":-2.549,"CBM_PBE":-1.716,"Eg_PBE":0.833,"VBM_PBE0":-3.109,"CBM_PBE0":-0.698,"Eg_PBE0":2.411,"IsGap":1,"e":-36.984,"e_rel":0.876},{"full_name":"Sc2CF2_ABA_HMX","name":"Sc2CF2","n":1,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.181,"d":5.19,"VBM_PBE":-3.083,"CBM_PBE":-2.142,"Eg_PBE":0.941,"VBM_PBE0":-3.693,"CBM_PBE0":-1.168,"Eg_PBE0":2.525,"IsGap":1,"e":-36.416,"e_rel":1.444},{"full_name":"Sc2CF2_ABA_HX","name":"Sc2CF2","n":1,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.142,"d":5.366,"VBM_PBE":-3.549,"CBM_PBE":-2.555,"Eg_PBE":0.994,"VBM_PBE0":-4.181,"CBM_PBE0":-1.612,"Eg_PBE0":2.569,"IsGap":1,"e":-35.834,"e_rel":2.026},{"full_name":"Ta2CF2_ABC_HM","name":"Ta2CF2","n":1,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.155,"d":5.072,"VBM_PBE":-1.643,"CBM_PBE":-1.643,"Eg_PBE":0.0,"VBM_PBE0":-1.701,"CBM_PBE0":-1.701,"Eg_PBE0":0.0,"IsGap":0,"e":-44.55,"e_rel":0.0},{"full_name":"Ta2CF2_ABC_HMX","name":"Ta2CF2","n":1,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.021,"d":5.501,"VBM_PBE":-2.097,"CBM_PBE":-2.097,"Eg_PBE":0.0,"VBM_PBE0":-2.267,"CBM_PBE0":-2.267,"Eg_PBE0":0.0,"IsGap":0,"e":-44.121,"e_rel":0.429},{"full_name":"Ta2CF2_ABC_HX","name":"Ta2CF2","n":1,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.961,"d":5.64,"VBM_PBE":-1.681,"CBM_PBE":-1.681,"Eg_PBE":0.0,"VBM_PBE0":-2.374,"CBM_PBE0":-1.742,"Eg_PBE0":0.632,"IsGap":1,"e":-44.469,"e_rel":0.082},{"full_name":"Ta2CF2_ABA_H","name":"Ta2CF2","n":1,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.917,"d":5.886,"VBM_PBE":-2.254,"CBM_PBE":-2.254,"Eg_PBE":0.0,"VBM_PBE0":-2.468,"CBM_PBE0":-2.056,"Eg_PBE0":0.412,"IsGap":1,"e":-43.811,"e_rel":0.739},{"full_name":"Ta2CF2_ABA_HMX","name":"Ta2CF2","n":1,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.937,"d":5.813,"VBM_PBE":-2.138,"CBM_PBE":-2.138,"Eg_PBE":0.0,"VBM_PBE0":-2.398,"CBM_PBE0":-1.966,"Eg_PBE0":0.432,"IsGap":1,"e":-44.178,"e_rel":0.372},{"full_name":"Ta2CF2_ABA_HX","name":"Ta2CF2","n":1,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.959,"d":5.704,"VBM_PBE":-1.533,"CBM_PBE":-1.533,"Eg_PBE":0.0,"VBM_PBE0":-1.886,"CBM_PBE0":-1.256,"Eg_PBE0":0.63,"IsGap":1,"e":-44.717,"e_rel":-0.167},{"full_name":"Ti2CF2_ABC_HM","name":"Ti2CF2","n":1,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.998,"d":4.862,"VBM_PBE":-2.583,"CBM_PBE":-2.583,"Eg_PBE":0.0,"VBM_PBE0":-2.242,"CBM_PBE0":-2.126,"Eg_PBE0":0.116,"IsGap":1,"e":-39.763,"e_rel":0.0},{"full_name":"Ti2CF2_ABC_HMX","name":"Ti2CF2","n":1,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.971,"d":4.959,"VBM_PBE":-2.867,"CBM_PBE":-2.565,"Eg_PBE":0.302,"VBM_PBE0":-2.975,"CBM_PBE0":-2.106,"Eg_PBE0":0.869,"IsGap":1,"e":-39.523,"e_rel":0.24},{"full_name":"Ti2CF2_ABC_HX","name":"Ti2CF2","n":1,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.934,"d":5.098,"VBM_PBE":-3.243,"CBM_PBE":-2.945,"Eg_PBE":0.298,"VBM_PBE0":-3.243,"CBM_PBE0":-2.426,"Eg_PBE0":0.817,"IsGap":1,"e":-39.191,"e_rel":0.573},{"full_name":"Ti2CF2_ABA_H","name":"Ti2CF2","n":1,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.015,"d":4.946,"VBM_PBE":-2.096,"CBM_PBE":-1.942,"Eg_PBE":0.154,"VBM_PBE0":-2.312,"CBM_PBE0":-1.108,"Eg_PBE0":1.204,"IsGap":1,"e":-38.673,"e_rel":1.09},{"full_name":"Ti2CF2_ABA_HMX","name":"Ti2CF2","n":1,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.954,"d":5.15,"VBM_PBE":-2.636,"CBM_PBE":-2.636,"Eg_PBE":0.0,"VBM_PBE0":-2.633,"CBM_PBE0":-1.916,"Eg_PBE0":0.717,"IsGap":1,"e":-38.407,"e_rel":1.356},{"full_name":"Ti2CF2_ABA_HX","name":"Ti2CF2","n":1,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.906,"d":5.311,"VBM_PBE":-3.247,"CBM_PBE":-3.247,"Eg_PBE":0.0,"VBM_PBE0":-3.245,"CBM_PBE0":-2.583,"Eg_PBE0":0.662,"IsGap":1,"e":-38.127,"e_rel":1.636},{"full_name":"V2CF2_ABC_HM","name":"V2CF2","n":1,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.927,"d":4.693,"VBM_PBE":-3.008,"CBM_PBE":-3.008,"Eg_PBE":0.0,"VBM_PBE0":-3.296,"CBM_PBE0":-3.296,"Eg_PBE0":0.0,"IsGap":0,"e":-39.434,"e_rel":0.0},{"full_name":"V2CF2_ABC_HMX","name":"V2CF2","n":1,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.813,"d":5.049,"VBM_PBE":-3.132,"CBM_PBE":-3.132,"Eg_PBE":0.0,"VBM_PBE0":-4.033,"CBM_PBE0":-2.749,"Eg_PBE0":1.284,"IsGap":1,"e":-38.94,"e_rel":0.495},{"full_name":"V2CF2_ABC_HX","name":"V2CF2","n":1,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.757,"d":5.165,"VBM_PBE":-2.986,"CBM_PBE":-2.986,"Eg_PBE":0.0,"VBM_PBE0":-3.673,"CBM_PBE0":-3.673,"Eg_PBE0":0.0,"IsGap":0,"e":-39.1,"e_rel":0.335},{"full_name":"V2CF2_ABA_H","name":"V2CF2","n":1,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.733,"d":5.32,"VBM_PBE":-3.077,"CBM_PBE":-3.077,"Eg_PBE":0.0,"VBM_PBE0":-3.707,"CBM_PBE0":-3.015,"Eg_PBE0":0.692,"IsGap":1,"e":-38.747,"e_rel":0.688},{"full_name":"V2CF2_ABA_HMX","name":"V2CF2","n":1,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.735,"d":5.298,"VBM_PBE":-2.992,"CBM_PBE":-2.992,"Eg_PBE":0.0,"VBM_PBE0":-3.507,"CBM_PBE0":-3.075,"Eg_PBE0":0.432,"IsGap":1,"e":-38.925,"e_rel":0.509},{"full_name":"V2CF2_ABA_HX","name":"V2CF2","n":1,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.73,"d":5.274,"VBM_PBE":-2.943,"CBM_PBE":-2.943,"Eg_PBE":0.0,"VBM_PBE0":-3.729,"CBM_PBE0":-3.041,"Eg_PBE0":0.688,"IsGap":1,"e":-39.235,"e_rel":0.199},{"full_name":"W2CF2_ABC_HM","name":"W2CF2","n":1,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.843,"d":5.933,"VBM_PBE":-2.983,"CBM_PBE":-2.983,"Eg_PBE":0.0,"VBM_PBE0":-3.357,"CBM_PBE0":-3.357,"Eg_PBE0":0.0,"IsGap":0,"e":-42.233,"e_rel":0.0},{"full_name":"W2CF2_ABC_HMX","name":"W2CF2","n":1,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.901,"d":5.744,"VBM_PBE":-2.611,"CBM_PBE":-2.611,"Eg_PBE":0.0,"VBM_PBE0":-2.712,"CBM_PBE0":-2.712,"Eg_PBE0":0.0,"IsGap":0,"e":-42.418,"e_rel":-0.185},{"full_name":"W2CF2_ABC_HX","name":"W2CF2","n":1,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.926,"d":5.641,"VBM_PBE":-2.585,"CBM_PBE":-2.585,"Eg_PBE":0.0,"VBM_PBE0":-2.798,"CBM_PBE0":-2.798,"Eg_PBE0":0.0,"IsGap":0,"e":-42.66,"e_rel":-0.427},{"full_name":"W2CF2_ABA_H","name":"W2CF2","n":1,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.881,"d":5.799,"VBM_PBE":-2.601,"CBM_PBE":-2.601,"Eg_PBE":0.0,"VBM_PBE0":-2.812,"CBM_PBE0":-2.812,"Eg_PBE0":0.0,"IsGap":0,"e":-43.285,"e_rel":-1.052},{"full_name":"W2CF2_ABA_HMX","name":"W2CF2","n":1,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.882,"d":5.803,"VBM_PBE":-2.375,"CBM_PBE":-2.375,"Eg_PBE":0.0,"VBM_PBE0":-2.585,"CBM_PBE0":-2.585,"Eg_PBE0":0.0,"IsGap":0,"e":-43.308,"e_rel":-1.075},{"full_name":"W2CF2_ABA_HX","name":"W2CF2","n":1,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.91,"d":5.756,"VBM_PBE":-2.364,"CBM_PBE":-2.364,"Eg_PBE":0.0,"VBM_PBE0":-2.586,"CBM_PBE0":-2.586,"Eg_PBE0":0.0,"IsGap":0,"e":-43.146,"e_rel":-0.913},{"full_name":"Y2CF2_ABC_HM","name":"Y2CF2","n":1,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.521,"d":5.185,"VBM_PBE":-2.773,"CBM_PBE":-1.722,"Eg_PBE":1.051,"VBM_PBE0":-3.501,"CBM_PBE0":-0.98,"Eg_PBE0":2.521,"IsGap":1,"e":-37.804,"e_rel":0.0},{"full_name":"Y2CF2_ABC_HMX","name":"Y2CF2","n":1,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.481,"d":5.368,"VBM_PBE":-3.251,"CBM_PBE":-2.21,"Eg_PBE":1.041,"VBM_PBE0":-3.997,"CBM_PBE0":-1.534,"Eg_PBE0":2.463,"IsGap":1,"e":-37.309,"e_rel":0.495},{"full_name":"Y2CF2_ABC_HX","name":"Y2CF2","n":1,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.433,"d":5.562,"VBM_PBE":-3.665,"CBM_PBE":-2.689,"Eg_PBE":0.976,"VBM_PBE0":-4.463,"CBM_PBE0":-2.068,"Eg_PBE0":2.395,"IsGap":1,"e":-36.774,"e_rel":1.031},{"full_name":"Y2CF2_ABA_H","name":"Y2CF2","n":1,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.502,"d":5.346,"VBM_PBE":-2.182,"CBM_PBE":-1.112,"Eg_PBE":1.07,"VBM_PBE0":-2.797,"CBM_PBE0":-0.242,"Eg_PBE0":2.555,"IsGap":1,"e":-36.836,"e_rel":0.968},{"full_name":"Y2CF2_ABA_HMX","name":"Y2CF2","n":1,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.458,"d":5.52,"VBM_PBE":-2.729,"CBM_PBE":-1.532,"Eg_PBE":1.197,"VBM_PBE0":-3.385,"CBM_PBE0":-0.69,"Eg_PBE0":2.695,"IsGap":1,"e":-36.376,"e_rel":1.429},{"full_name":"Y2CF2_ABA_HX","name":"Y2CF2","n":1,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.409,"d":5.702,"VBM_PBE":-3.227,"CBM_PBE":-2.056,"Eg_PBE":1.171,"VBM_PBE0":-3.899,"CBM_PBE0":-1.196,"Eg_PBE0":2.703,"IsGap":1,"e":-35.903,"e_rel":1.901},{"full_name":"Zr2CF2_ABC_HM","name":"Zr2CF2","n":1,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.251,"d":5.257,"VBM_PBE":-2.01,"CBM_PBE":-2.01,"Eg_PBE":0.0,"VBM_PBE0":-1.986,"CBM_PBE0":-1.902,"Eg_PBE0":0.084,"IsGap":1,"e":-41.183,"e_rel":0.0},{"full_name":"Zr2CF2_ABC_HMX","name":"Zr2CF2","n":1,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.239,"d":5.309,"VBM_PBE":-2.142,"CBM_PBE":-1.674,"Eg_PBE":0.468,"VBM_PBE0":-2.228,"CBM_PBE0":-1.152,"Eg_PBE0":1.076,"IsGap":1,"e":-41.114,"e_rel":0.069},{"full_name":"Zr2CF2_ABC_HX","name":"Zr2CF2","n":1,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.195,"d":5.455,"VBM_PBE":-2.611,"CBM_PBE":-2.248,"Eg_PBE":0.363,"VBM_PBE0":-2.579,"CBM_PBE0":-1.728,"Eg_PBE0":0.851,"IsGap":1,"e":-40.853,"e_rel":0.33},{"full_name":"Zr2CF2_ABA_H","name":"Zr2CF2","n":1,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.257,"d":5.396,"VBM_PBE":-1.678,"CBM_PBE":-1.534,"Eg_PBE":0.144,"VBM_PBE0":-1.894,"CBM_PBE0":-0.818,"Eg_PBE0":1.076,"IsGap":1,"e":-39.707,"e_rel":1.476},{"full_name":"Zr2CF2_ABA_HMX","name":"Zr2CF2","n":1,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.201,"d":5.566,"VBM_PBE":-2.193,"CBM_PBE":-2.193,"Eg_PBE":0.0,"VBM_PBE0":-2.07,"CBM_PBE0":-1.714,"Eg_PBE0":0.356,"IsGap":1,"e":-39.609,"e_rel":1.574},{"full_name":"Zr2CF2_ABA_HX","name":"Zr2CF2","n":1,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.159,"d":5.679,"VBM_PBE":-2.943,"CBM_PBE":-2.943,"Eg_PBE":0.0,"VBM_PBE0":-2.914,"CBM_PBE0":-2.914,"Eg_PBE0":0.0,"IsGap":0,"e":-39.488,"e_rel":1.695},{"full_name":"Cr2NF2_ABC_HM","name":"Cr2NF2","n":1,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.916,"d":4.754,"VBM_PBE":-3.165,"CBM_PBE":-3.165,"Eg_PBE":0.0,"VBM_PBE0":-3.016,"CBM_PBE0":-3.016,"Eg_PBE0":0.0,"IsGap":0,"e":-38.247,"e_rel":0.0},{"full_name":"Cr2NF2_ABC_HMX","name":"Cr2NF2","n":1,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.862,"d":4.884,"VBM_PBE":-3.479,"CBM_PBE":-3.479,"Eg_PBE":0.0,"VBM_PBE0":-3.315,"CBM_PBE0":-3.071,"Eg_PBE0":0.244,"IsGap":1,"e":-37.751,"e_rel":0.496},{"full_name":"Cr2NF2_ABC_HX","name":"Cr2NF2","n":1,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.84,"d":5.009,"VBM_PBE":-3.964,"CBM_PBE":-3.964,"Eg_PBE":0.0,"VBM_PBE0":-4.363,"CBM_PBE0":-4.363,"Eg_PBE0":0.0,"IsGap":0,"e":-37.207,"e_rel":1.04},{"full_name":"Cr2NF2_ABA_H","name":"Cr2NF2","n":1,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.679,"d":5.15,"VBM_PBE":-3.062,"CBM_PBE":-3.062,"Eg_PBE":0.0,"VBM_PBE0":-3.545,"CBM_PBE0":-2.781,"Eg_PBE0":0.764,"IsGap":1,"e":-37.741,"e_rel":0.506},{"full_name":"Cr2NF2_ABA_HMX","name":"Cr2NF2","n":1,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.68,"d":5.216,"VBM_PBE":-3.208,"CBM_PBE":-3.208,"Eg_PBE":0.0,"VBM_PBE0":-3.937,"CBM_PBE0":-3.177,"Eg_PBE0":0.76,"IsGap":1,"e":-37.503,"e_rel":0.744},{"full_name":"Cr2NF2_ABA_HX","name":"Cr2NF2","n":1,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.664,"d":5.329,"VBM_PBE":-3.3,"CBM_PBE":-3.3,"Eg_PBE":0.0,"VBM_PBE0":-4.391,"CBM_PBE0":-4.391,"Eg_PBE0":0.0,"IsGap":0,"e":-37.284,"e_rel":0.962},{"full_name":"Hf2NF2_ABC_HM","name":"Hf2NF2","n":1,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.188,"d":5.065,"VBM_PBE":-1.089,"CBM_PBE":-1.089,"Eg_PBE":0.0,"VBM_PBE0":-1.126,"CBM_PBE0":-1.126,"Eg_PBE0":0.0,"IsGap":0,"e":-43.701,"e_rel":0.0},{"full_name":"Hf2NF2_ABC_HMX","name":"Hf2NF2","n":1,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.052,"d":5.561,"VBM_PBE":-1.689,"CBM_PBE":-1.689,"Eg_PBE":0.0,"VBM_PBE0":-1.998,"CBM_PBE0":-1.998,"Eg_PBE0":0.0,"IsGap":0,"e":-43.469,"e_rel":0.232},{"full_name":"Hf2NF2_ABC_HX","name":"Hf2NF2","n":1,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.048,"d":5.565,"VBM_PBE":-1.812,"CBM_PBE":-1.812,"Eg_PBE":0.0,"VBM_PBE0":-1.956,"CBM_PBE0":-1.956,"Eg_PBE0":0.0,"IsGap":0,"e":-43.829,"e_rel":-0.128},{"full_name":"Hf2NF2_ABA_H","name":"Hf2NF2","n":1,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.976,"d":5.869,"VBM_PBE":-2.271,"CBM_PBE":-2.271,"Eg_PBE":0.0,"VBM_PBE0":-2.398,"CBM_PBE0":-2.398,"Eg_PBE0":0.0,"IsGap":0,"e":-42.795,"e_rel":0.906},{"full_name":"Hf2NF2_ABA_HMX","name":"Hf2NF2","n":1,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.0,"d":5.81,"VBM_PBE":-2.215,"CBM_PBE":-2.215,"Eg_PBE":0.0,"VBM_PBE0":-2.17,"CBM_PBE0":-2.17,"Eg_PBE0":0.0,"IsGap":0,"e":-42.975,"e_rel":0.726},{"full_name":"Hf2NF2_ABA_HX","name":"Hf2NF2","n":1,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.019,"d":5.742,"VBM_PBE":-2.21,"CBM_PBE":-2.21,"Eg_PBE":0.0,"VBM_PBE0":-2.066,"CBM_PBE0":-2.066,"Eg_PBE0":0.0,"IsGap":0,"e":-43.297,"e_rel":0.405},{"full_name":"Mo2NF2_ABC_HM","name":"Mo2NF2","n":1,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.759,"d":6.005,"VBM_PBE":-2.76,"CBM_PBE":-2.76,"Eg_PBE":0.0,"VBM_PBE0":-3.285,"CBM_PBE0":-3.285,"Eg_PBE0":0.0,"IsGap":0,"e":-38.852,"e_rel":0.0},{"full_name":"Mo2NF2_ABC_HMX","name":"Mo2NF2","n":1,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.768,"d":6.063,"VBM_PBE":-2.699,"CBM_PBE":-2.699,"Eg_PBE":0.0,"VBM_PBE0":-3.054,"CBM_PBE0":-3.054,"Eg_PBE0":0.0,"IsGap":0,"e":-38.337,"e_rel":0.515},{"full_name":"Mo2NF2_ABC_HX","name":"Mo2NF2","n":1,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.951,"d":5.441,"VBM_PBE":-2.658,"CBM_PBE":-2.658,"Eg_PBE":0.0,"VBM_PBE0":-3.01,"CBM_PBE0":-3.01,"Eg_PBE0":0.0,"IsGap":0,"e":-38.314,"e_rel":0.538},{"full_name":"Mo2NF2_ABA_H","name":"Mo2NF2","n":1,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.783,"d":5.9,"VBM_PBE":-2.845,"CBM_PBE":-2.845,"Eg_PBE":0.0,"VBM_PBE0":-3.336,"CBM_PBE0":-3.336,"Eg_PBE0":0.0,"IsGap":0,"e":-39.507,"e_rel":-0.655},{"full_name":"Mo2NF2_ABA_HMX","name":"Mo2NF2","n":1,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.783,"d":5.977,"VBM_PBE":-2.656,"CBM_PBE":-2.656,"Eg_PBE":0.0,"VBM_PBE0":-2.996,"CBM_PBE0":-2.996,"Eg_PBE0":0.0,"IsGap":0,"e":-39.028,"e_rel":-0.176},{"full_name":"Mo2NF2_ABA_HX","name":"Mo2NF2","n":1,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.8,"d":5.993,"VBM_PBE":-2.957,"CBM_PBE":-2.957,"Eg_PBE":0.0,"VBM_PBE0":-3.211,"CBM_PBE0":-3.211,"Eg_PBE0":0.0,"IsGap":0,"e":-38.562,"e_rel":0.29},{"full_name":"Nb2NF2_ABC_HM","name":"Nb2NF2","n":1,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.244,"d":4.771,"VBM_PBE":-2.002,"CBM_PBE":-2.002,"Eg_PBE":0.0,"VBM_PBE0":-2.146,"CBM_PBE0":-2.146,"Eg_PBE0":0.0,"IsGap":0,"e":-40.747,"e_rel":0.0},{"full_name":"Nb2NF2_ABC_HMX","name":"Nb2NF2","n":1,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.909,"d":5.82,"VBM_PBE":-2.043,"CBM_PBE":-2.043,"Eg_PBE":0.0,"VBM_PBE0":-2.241,"CBM_PBE0":-2.241,"Eg_PBE0":0.0,"IsGap":0,"e":-40.514,"e_rel":0.233},{"full_name":"Nb2NF2_ABC_HX","name":"Nb2NF2","n":1,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.942,"d":5.718,"VBM_PBE":-1.99,"CBM_PBE":-1.99,"Eg_PBE":0.0,"VBM_PBE0":-1.929,"CBM_PBE0":-1.929,"Eg_PBE0":0.0,"IsGap":0,"e":-40.547,"e_rel":0.2},{"full_name":"Nb2NF2_ABA_H","name":"Nb2NF2","n":1,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.85,"d":6.022,"VBM_PBE":-2.588,"CBM_PBE":-2.588,"Eg_PBE":0.0,"VBM_PBE0":-2.628,"CBM_PBE0":-2.628,"Eg_PBE0":0.0,"IsGap":0,"e":-40.65,"e_rel":0.097},{"full_name":"Nb2NF2_ABA_HMX","name":"Nb2NF2","n":1,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.9,"d":5.866,"VBM_PBE":-2.102,"CBM_PBE":-2.102,"Eg_PBE":0.0,"VBM_PBE0":-2.209,"CBM_PBE0":-2.209,"Eg_PBE0":0.0,"IsGap":0,"e":-40.797,"e_rel":-0.05},{"full_name":"Nb2NF2_ABA_HX","name":"Nb2NF2","n":1,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.928,"d":5.81,"VBM_PBE":-1.788,"CBM_PBE":-1.788,"Eg_PBE":0.0,"VBM_PBE0":-1.739,"CBM_PBE0":-1.739,"Eg_PBE0":0.0,"IsGap":0,"e":-40.664,"e_rel":0.082},{"full_name":"Sc2NF2_ABC_HM","name":"Sc2NF2","n":1,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.134,"d":4.918,"VBM_PBE":-1.957,"CBM_PBE":-1.957,"Eg_PBE":0.0,"VBM_PBE0":-1.616,"CBM_PBE0":-1.616,"Eg_PBE0":0.0,"IsGap":0,"e":-39.125,"e_rel":0.0},{"full_name":"Sc2NF2_ABC_HMX","name":"Sc2NF2","n":1,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.111,"d":5.035,"VBM_PBE":-2.458,"CBM_PBE":-2.458,"Eg_PBE":0.0,"VBM_PBE0":-2.064,"CBM_PBE0":-2.064,"Eg_PBE0":0.0,"IsGap":0,"e":-38.792,"e_rel":0.334},{"full_name":"Sc2NF2_ABC_HX","name":"Sc2NF2","n":1,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.076,"d":5.181,"VBM_PBE":-2.891,"CBM_PBE":-2.891,"Eg_PBE":0.0,"VBM_PBE0":-2.418,"CBM_PBE0":-2.418,"Eg_PBE0":0.0,"IsGap":0,"e":-38.367,"e_rel":0.758},{"full_name":"Sc2NF2_ABA_H","name":"Sc2NF2","n":1,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.133,"d":5.039,"VBM_PBE":-1.459,"CBM_PBE":-1.459,"Eg_PBE":0.0,"VBM_PBE0":-1.202,"CBM_PBE0":-0.54,"Eg_PBE0":0.662,"IsGap":1,"e":-38.174,"e_rel":0.952},{"full_name":"Sc2NF2_ABA_HMX","name":"Sc2NF2","n":1,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.096,"d":5.198,"VBM_PBE":-1.93,"CBM_PBE":-1.93,"Eg_PBE":0.0,"VBM_PBE0":-2.124,"CBM_PBE0":-1.116,"Eg_PBE0":1.008,"IsGap":1,"e":-37.883,"e_rel":1.242},{"full_name":"Sc2NF2_ABA_HX","name":"Sc2NF2","n":1,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.058,"d":5.333,"VBM_PBE":-2.479,"CBM_PBE":-2.479,"Eg_PBE":0.0,"VBM_PBE0":-2.591,"CBM_PBE0":-1.896,"Eg_PBE0":0.695,"IsGap":1,"e":-37.425,"e_rel":1.701},{"full_name":"Ta2NF2_ABC_HM","name":"Ta2NF2","n":1,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.246,"d":4.729,"VBM_PBE":-1.375,"CBM_PBE":-1.375,"Eg_PBE":0.0,"VBM_PBE0":-1.434,"CBM_PBE0":-1.434,"Eg_PBE0":0.0,"IsGap":0,"e":-43.41,"e_rel":0.0},{"full_name":"Ta2NF2_ABC_HMX","name":"Ta2NF2","n":1,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.883,"d":5.878,"VBM_PBE":-1.534,"CBM_PBE":-1.534,"Eg_PBE":0.0,"VBM_PBE0":-1.691,"CBM_PBE0":-1.691,"Eg_PBE0":0.0,"IsGap":0,"e":-43.497,"e_rel":-0.087},{"full_name":"Ta2NF2_ABC_HX","name":"Ta2NF2","n":1,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.919,"d":5.763,"VBM_PBE":-1.363,"CBM_PBE":-1.363,"Eg_PBE":0.0,"VBM_PBE0":-1.279,"CBM_PBE0":-1.279,"Eg_PBE0":0.0,"IsGap":0,"e":-43.585,"e_rel":-0.175},{"full_name":"Ta2NF2_ABA_H","name":"Ta2NF2","n":1,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.827,"d":6.077,"VBM_PBE":-2.13,"CBM_PBE":-2.13,"Eg_PBE":0.0,"VBM_PBE0":-2.209,"CBM_PBE0":-2.209,"Eg_PBE0":0.0,"IsGap":0,"e":-43.715,"e_rel":-0.304},{"full_name":"Ta2NF2_ABA_HMX","name":"Ta2NF2","n":1,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.876,"d":5.922,"VBM_PBE":-1.519,"CBM_PBE":-1.519,"Eg_PBE":0.0,"VBM_PBE0":-1.575,"CBM_PBE0":-1.575,"Eg_PBE0":0.0,"IsGap":0,"e":-43.902,"e_rel":-0.492},{"full_name":"Ta2NF2_ABA_HX","name":"Ta2NF2","n":1,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.908,"d":5.85,"VBM_PBE":-1.217,"CBM_PBE":-1.217,"Eg_PBE":0.0,"VBM_PBE0":-1.146,"CBM_PBE0":-1.146,"Eg_PBE0":0.0,"IsGap":0,"e":-43.803,"e_rel":-0.393},{"full_name":"Ti2NF2_ABC_HM","name":"Ti2NF2","n":1,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.991,"d":4.749,"VBM_PBE":-2.141,"CBM_PBE":-2.141,"Eg_PBE":0.0,"VBM_PBE0":-2.032,"CBM_PBE0":-2.032,"Eg_PBE0":0.0,"IsGap":0,"e":-40.23,"e_rel":0.0},{"full_name":"Ti2NF2_ABC_HMX","name":"Ti2NF2","n":1,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.909,"d":5.038,"VBM_PBE":-2.143,"CBM_PBE":-2.143,"Eg_PBE":0.0,"VBM_PBE0":-2.322,"CBM_PBE0":-2.322,"Eg_PBE0":0.0,"IsGap":0,"e":-39.812,"e_rel":0.419},{"full_name":"Ti2NF2_ABC_HX","name":"Ti2NF2","n":1,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.855,"d":5.184,"VBM_PBE":-2.687,"CBM_PBE":-2.687,"Eg_PBE":0.0,"VBM_PBE0":-2.871,"CBM_PBE0":-2.232,"Eg_PBE0":0.639,"IsGap":1,"e":-39.87,"e_rel":0.361},{"full_name":"Ti2NF2_ABA_H","name":"Ti2NF2","n":1,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.832,"d":5.33,"VBM_PBE":-2.61,"CBM_PBE":-2.61,"Eg_PBE":0.0,"VBM_PBE0":-2.283,"CBM_PBE0":-2.283,"Eg_PBE0":0.0,"IsGap":0,"e":-39.274,"e_rel":0.957},{"full_name":"Ti2NF2_ABA_HMX","name":"Ti2NF2","n":1,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.84,"d":5.308,"VBM_PBE":-2.628,"CBM_PBE":-2.628,"Eg_PBE":0.0,"VBM_PBE0":-2.795,"CBM_PBE0":-2.535,"Eg_PBE0":0.26,"IsGap":1,"e":-39.369,"e_rel":0.861},{"full_name":"Ti2NF2_ABA_HX","name":"Ti2NF2","n":1,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.84,"d":5.294,"VBM_PBE":-2.809,"CBM_PBE":-2.809,"Eg_PBE":0.0,"VBM_PBE0":-2.659,"CBM_PBE0":-2.3,"Eg_PBE0":0.359,"IsGap":1,"e":-39.527,"e_rel":0.704},{"full_name":"V2NF2_ABC_HM","name":"V2NF2","n":1,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.978,"d":4.459,"VBM_PBE":-2.722,"CBM_PBE":-2.722,"Eg_PBE":0.0,"VBM_PBE0":-3.491,"CBM_PBE0":-2.41,"Eg_PBE0":1.081,"IsGap":1,"e":-39.503,"e_rel":0.0},{"full_name":"V2NF2_ABC_HMX","name":"V2NF2","n":1,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.714,"d":5.269,"VBM_PBE":-2.601,"CBM_PBE":-2.601,"Eg_PBE":0.0,"VBM_PBE0":-2.849,"CBM_PBE0":-2.849,"Eg_PBE0":0.0,"IsGap":0,"e":-38.929,"e_rel":0.574},{"full_name":"V2NF2_ABC_HX","name":"V2NF2","n":1,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.721,"d":5.228,"VBM_PBE":-2.397,"CBM_PBE":-2.397,"Eg_PBE":0.0,"VBM_PBE0":-2.611,"CBM_PBE0":-2.611,"Eg_PBE0":0.0,"IsGap":0,"e":-39.059,"e_rel":0.444},{"full_name":"V2NF2_ABA_H","name":"V2NF2","n":1,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.705,"d":5.288,"VBM_PBE":-2.647,"CBM_PBE":-2.647,"Eg_PBE":0.0,"VBM_PBE0":-2.993,"CBM_PBE0":-2.993,"Eg_PBE0":0.0,"IsGap":0,"e":-39.21,"e_rel":0.294},{"full_name":"V2NF2_ABA_HMX","name":"V2NF2","n":1,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.698,"d":5.308,"VBM_PBE":-2.532,"CBM_PBE":-2.532,"Eg_PBE":0.0,"VBM_PBE0":-2.813,"CBM_PBE0":-2.813,"Eg_PBE0":0.0,"IsGap":0,"e":-39.297,"e_rel":0.206},{"full_name":"V2NF2_ABA_HX","name":"V2NF2","n":1,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.708,"d":5.276,"VBM_PBE":-2.227,"CBM_PBE":-2.227,"Eg_PBE":0.0,"VBM_PBE0":-2.548,"CBM_PBE0":-2.548,"Eg_PBE0":0.0,"IsGap":0,"e":-39.303,"e_rel":0.2},{"full_name":"W2NF2_ABC_HM","name":"W2NF2","n":1,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.756,"d":6.16,"VBM_PBE":-2.491,"CBM_PBE":-2.491,"Eg_PBE":0.0,"VBM_PBE0":-2.963,"CBM_PBE0":-2.963,"Eg_PBE0":0.0,"IsGap":0,"e":-41.908,"e_rel":0.0},{"full_name":"W2NF2_ABC_HMX","name":"W2NF2","n":1,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.759,"d":6.245,"VBM_PBE":-2.484,"CBM_PBE":-2.484,"Eg_PBE":0.0,"VBM_PBE0":-2.82,"CBM_PBE0":-2.82,"Eg_PBE0":0.0,"IsGap":0,"e":-41.367,"e_rel":0.541},{"full_name":"W2NF2_ABC_HX","name":"W2NF2","n":1,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.963,"d":5.513,"VBM_PBE":-2.411,"CBM_PBE":-2.411,"Eg_PBE":0.0,"VBM_PBE0":-2.693,"CBM_PBE0":-2.693,"Eg_PBE0":0.0,"IsGap":0,"e":-41.017,"e_rel":0.891},{"full_name":"W2NF2_ABA_H","name":"W2NF2","n":1,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.768,"d":6.097,"VBM_PBE":-2.622,"CBM_PBE":-2.622,"Eg_PBE":0.0,"VBM_PBE0":-3.095,"CBM_PBE0":-3.095,"Eg_PBE0":0.0,"IsGap":0,"e":-42.531,"e_rel":-0.623},{"full_name":"W2NF2_ABA_HMX","name":"W2NF2","n":1,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.777,"d":6.137,"VBM_PBE":-2.555,"CBM_PBE":-2.555,"Eg_PBE":0.0,"VBM_PBE0":-2.844,"CBM_PBE0":-2.844,"Eg_PBE0":0.0,"IsGap":0,"e":-42.057,"e_rel":-0.149},{"full_name":"W2NF2_ABA_HX","name":"W2NF2","n":1,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.772,"d":6.237,"VBM_PBE":-2.963,"CBM_PBE":-2.963,"Eg_PBE":0.0,"VBM_PBE0":-3.191,"CBM_PBE0":-3.191,"Eg_PBE0":0.0,"IsGap":0,"e":-41.574,"e_rel":0.334},{"full_name":"Y2NF2_ABC_HM","name":"Y2NF2","n":1,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.403,"d":5.276,"VBM_PBE":-1.539,"CBM_PBE":-1.539,"Eg_PBE":0.0,"VBM_PBE0":-1.344,"CBM_PBE0":-1.344,"Eg_PBE0":0.0,"IsGap":0,"e":-38.947,"e_rel":0.0},{"full_name":"Y2NF2_ABC_HMX","name":"Y2NF2","n":1,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.386,"d":5.373,"VBM_PBE":-1.933,"CBM_PBE":-1.933,"Eg_PBE":0.0,"VBM_PBE0":-1.72,"CBM_PBE0":-1.484,"Eg_PBE0":0.236,"IsGap":1,"e":-38.712,"e_rel":0.235},{"full_name":"Y2NF2_ABC_HX","name":"Y2NF2","n":1,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.35,"d":5.507,"VBM_PBE":-2.341,"CBM_PBE":-2.341,"Eg_PBE":0.0,"VBM_PBE0":-1.898,"CBM_PBE0":-1.898,"Eg_PBE0":0.0,"IsGap":0,"e":-38.393,"e_rel":0.554},{"full_name":"Y2NF2_ABA_H","name":"Y2NF2","n":1,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.387,"d":5.461,"VBM_PBE":-1.143,"CBM_PBE":-1.143,"Eg_PBE":0.0,"VBM_PBE0":-0.681,"CBM_PBE0":-0.681,"Eg_PBE0":0.0,"IsGap":0,"e":-37.78,"e_rel":1.166},{"full_name":"Y2NF2_ABA_HMX","name":"Y2NF2","n":1,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.364,"d":5.591,"VBM_PBE":-1.386,"CBM_PBE":-1.386,"Eg_PBE":0.0,"VBM_PBE0":-1.714,"CBM_PBE0":-0.742,"Eg_PBE0":0.972,"IsGap":1,"e":-37.69,"e_rel":1.257},{"full_name":"Y2NF2_ABA_HX","name":"Y2NF2","n":1,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.316,"d":5.708,"VBM_PBE":-2.021,"CBM_PBE":-2.021,"Eg_PBE":0.0,"VBM_PBE0":-2.18,"CBM_PBE0":-1.558,"Eg_PBE0":0.622,"IsGap":1,"e":-37.335,"e_rel":1.612},{"full_name":"Zr2NF2_ABC_HM","name":"Zr2NF2","n":1,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.259,"d":5.077,"VBM_PBE":-1.688,"CBM_PBE":-1.688,"Eg_PBE":0.0,"VBM_PBE0":-1.639,"CBM_PBE0":-1.639,"Eg_PBE0":0.0,"IsGap":0,"e":-41.301,"e_rel":0.0},{"full_name":"Zr2NF2_ABC_HMX","name":"Zr2NF2","n":1,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.126,"d":5.542,"VBM_PBE":-2.056,"CBM_PBE":-2.056,"Eg_PBE":0.0,"VBM_PBE0":-2.45,"CBM_PBE0":-1.824,"Eg_PBE0":0.626,"IsGap":1,"e":-40.932,"e_rel":0.369},{"full_name":"Zr2NF2_ABC_HX","name":"Zr2NF2","n":1,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.108,"d":5.583,"VBM_PBE":-2.176,"CBM_PBE":-2.176,"Eg_PBE":0.0,"VBM_PBE0":-2.121,"CBM_PBE0":-2.121,"Eg_PBE0":0.0,"IsGap":0,"e":-41.153,"e_rel":0.148},{"full_name":"Zr2NF2_ABA_H","name":"Zr2NF2","n":1,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.042,"d":5.873,"VBM_PBE":-2.644,"CBM_PBE":-2.644,"Eg_PBE":0.0,"VBM_PBE0":-2.698,"CBM_PBE0":-2.698,"Eg_PBE0":0.0,"IsGap":0,"e":-40.255,"e_rel":1.045},{"full_name":"Zr2NF2_ABA_HMX","name":"Zr2NF2","n":1,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.062,"d":5.827,"VBM_PBE":-2.447,"CBM_PBE":-2.447,"Eg_PBE":0.0,"VBM_PBE0":-2.315,"CBM_PBE0":-2.315,"Eg_PBE0":0.0,"IsGap":0,"e":-40.354,"e_rel":0.947},{"full_name":"Zr2NF2_ABA_HX","name":"Zr2NF2","n":1,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.091,"d":5.725,"VBM_PBE":-2.416,"CBM_PBE":-2.416,"Eg_PBE":0.0,"VBM_PBE0":-2.04,"CBM_PBE0":-2.04,"Eg_PBE0":0.0,"IsGap":0,"e":-40.622,"e_rel":0.679},{"full_name":"Cr2CH2_ABC_HM","name":"Cr2CH2","n":1,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.826,"d":4.142,"VBM_PBE":-3.138,"CBM_PBE":-3.138,"Eg_PBE":0.0,"VBM_PBE0":-2.968,"CBM_PBE0":-2.968,"Eg_PBE0":0.0,"IsGap":0,"e":-34.652,"e_rel":0.0},{"full_name":"Cr2CH2_ABC_HMX","name":"Cr2CH2","n":1,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.743,"d":4.391,"VBM_PBE":-3.124,"CBM_PBE":-3.124,"Eg_PBE":0.0,"VBM_PBE0":-2.803,"CBM_PBE0":-2.122,"Eg_PBE0":0.681,"IsGap":1,"e":-34.374,"e_rel":0.279},{"full_name":"Cr2CH2_ABC_HX","name":"Cr2CH2","n":1,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.712,"d":4.523,"VBM_PBE":-2.86,"CBM_PBE":-2.86,"Eg_PBE":0.0,"VBM_PBE0":-2.666,"CBM_PBE0":-2.666,"Eg_PBE0":0.0,"IsGap":0,"e":-34.19,"e_rel":0.463},{"full_name":"Cr2CH2_ABA_H","name":"Cr2CH2","n":1,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.691,"d":4.468,"VBM_PBE":-2.793,"CBM_PBE":-2.793,"Eg_PBE":0.0,"VBM_PBE0":-2.707,"CBM_PBE0":-2.707,"Eg_PBE0":0.0,"IsGap":0,"e":-34.546,"e_rel":0.106},{"full_name":"Cr2CH2_ABA_HMX","name":"Cr2CH2","n":1,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.656,"d":4.598,"VBM_PBE":-2.655,"CBM_PBE":-2.655,"Eg_PBE":0.0,"VBM_PBE0":-2.762,"CBM_PBE0":-2.762,"Eg_PBE0":0.0,"IsGap":0,"e":-34.343,"e_rel":0.309},{"full_name":"Cr2CH2_ABA_HX","name":"Cr2CH2","n":1,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.633,"d":4.736,"VBM_PBE":-2.523,"CBM_PBE":-2.523,"Eg_PBE":0.0,"VBM_PBE0":-2.841,"CBM_PBE0":-2.841,"Eg_PBE0":0.0,"IsGap":0,"e":-34.142,"e_rel":0.511},{"full_name":"Hf2CH2_ABC_HM","name":"Hf2CH2","n":1,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.246,"d":4.532,"VBM_PBE":-1.748,"CBM_PBE":-1.512,"Eg_PBE":0.236,"VBM_PBE0":-1.59,"CBM_PBE0":-1.032,"Eg_PBE0":0.558,"IsGap":1,"e":-38.776,"e_rel":0.0},{"full_name":"Hf2CH2_ABC_HMX","name":"Hf2CH2","n":1,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.228,"d":4.709,"VBM_PBE":-1.95,"CBM_PBE":-1.918,"Eg_PBE":0.032,"VBM_PBE0":-1.764,"CBM_PBE0":-1.404,"Eg_PBE0":0.36,"IsGap":1,"e":-38.431,"e_rel":0.345},{"full_name":"Hf2CH2_ABC_HX","name":"Hf2CH2","n":1,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.187,"d":4.95,"VBM_PBE":-2.314,"CBM_PBE":-2.314,"Eg_PBE":0.0,"VBM_PBE0":-2.139,"CBM_PBE0":-2.139,"Eg_PBE0":0.0,"IsGap":0,"e":-38.154,"e_rel":0.622},{"full_name":"Hf2CH2_ABA_H","name":"Hf2CH2","n":1,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.243,"d":4.668,"VBM_PBE":-2.384,"CBM_PBE":-1.736,"Eg_PBE":0.648,"VBM_PBE0":-2.675,"CBM_PBE0":-1.11,"Eg_PBE0":1.565,"IsGap":1,"e":-37.171,"e_rel":1.605},{"full_name":"Hf2CH2_ABA_HMX","name":"Hf2CH2","n":1,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.178,"d":4.978,"VBM_PBE":-2.539,"CBM_PBE":-2.17,"Eg_PBE":0.369,"VBM_PBE0":-2.941,"CBM_PBE0":-1.492,"Eg_PBE0":1.449,"IsGap":1,"e":-36.91,"e_rel":1.865},{"full_name":"Hf2CH2_ABA_HX","name":"Hf2CH2","n":1,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.136,"d":5.216,"VBM_PBE":-2.508,"CBM_PBE":-2.508,"Eg_PBE":0.0,"VBM_PBE0":-2.242,"CBM_PBE0":-2.242,"Eg_PBE0":0.0,"IsGap":0,"e":-36.752,"e_rel":2.024},{"full_name":"Mo2CH2_ABC_HM","name":"Mo2CH2","n":1,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.948,"d":4.669,"VBM_PBE":-2.516,"CBM_PBE":-2.516,"Eg_PBE":0.0,"VBM_PBE0":-3.029,"CBM_PBE0":-3.029,"Eg_PBE0":0.0,"IsGap":0,"e":-36.519,"e_rel":0.0},{"full_name":"Mo2CH2_ABC_HMX","name":"Mo2CH2","n":1,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.981,"d":4.664,"VBM_PBE":-2.477,"CBM_PBE":-2.477,"Eg_PBE":0.0,"VBM_PBE0":-2.568,"CBM_PBE0":-2.568,"Eg_PBE0":0.0,"IsGap":0,"e":-36.469,"e_rel":0.05},{"full_name":"Mo2CH2_ABC_HX","name":"Mo2CH2","n":1,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.971,"d":4.758,"VBM_PBE":-2.389,"CBM_PBE":-2.389,"Eg_PBE":0.0,"VBM_PBE0":-2.549,"CBM_PBE0":-2.549,"Eg_PBE0":0.0,"IsGap":0,"e":-36.401,"e_rel":0.118},{"full_name":"Mo2CH2_ABA_H","name":"Mo2CH2","n":1,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.917,"d":4.805,"VBM_PBE":-2.223,"CBM_PBE":-2.223,"Eg_PBE":0.0,"VBM_PBE0":-2.193,"CBM_PBE0":-2.193,"Eg_PBE0":0.0,"IsGap":0,"e":-36.877,"e_rel":-0.358},{"full_name":"Mo2CH2_ABA_HMX","name":"Mo2CH2","n":1,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.91,"d":4.889,"VBM_PBE":-2.141,"CBM_PBE":-2.141,"Eg_PBE":0.0,"VBM_PBE0":-2.164,"CBM_PBE0":-2.164,"Eg_PBE0":0.0,"IsGap":0,"e":-36.616,"e_rel":-0.097},{"full_name":"Mo2CH2_ABA_HX","name":"Mo2CH2","n":1,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.903,"d":4.942,"VBM_PBE":-2.015,"CBM_PBE":-2.015,"Eg_PBE":0.0,"VBM_PBE0":-2.006,"CBM_PBE0":-2.006,"Eg_PBE0":0.0,"IsGap":0,"e":-36.276,"e_rel":0.243},{"full_name":"Nb2CH2_ABC_HM","name":"Nb2CH2","n":1,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.115,"d":4.55,"VBM_PBE":-2.597,"CBM_PBE":-2.597,"Eg_PBE":0.0,"VBM_PBE0":-2.544,"CBM_PBE0":-2.544,"Eg_PBE0":0.0,"IsGap":0,"e":-37.147,"e_rel":0.0},{"full_name":"Nb2CH2_ABC_HMX","name":"Nb2CH2","n":1,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.082,"d":4.716,"VBM_PBE":-2.608,"CBM_PBE":-2.608,"Eg_PBE":0.0,"VBM_PBE0":-2.595,"CBM_PBE0":-2.595,"Eg_PBE0":0.0,"IsGap":0,"e":-37.039,"e_rel":0.108},{"full_name":"Nb2CH2_ABC_HX","name":"Nb2CH2","n":1,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.042,"d":4.902,"VBM_PBE":-2.528,"CBM_PBE":-2.528,"Eg_PBE":0.0,"VBM_PBE0":-2.396,"CBM_PBE0":-2.396,"Eg_PBE0":0.0,"IsGap":0,"e":-36.913,"e_rel":0.233},{"full_name":"Nb2CH2_ABA_H","name":"Nb2CH2","n":1,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.995,"d":4.967,"VBM_PBE":-2.831,"CBM_PBE":-2.831,"Eg_PBE":0.0,"VBM_PBE0":-2.891,"CBM_PBE0":-2.655,"Eg_PBE0":0.236,"IsGap":1,"e":-36.732,"e_rel":0.415},{"full_name":"Nb2CH2_ABA_HMX","name":"Nb2CH2","n":1,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.003,"d":5.022,"VBM_PBE":-2.421,"CBM_PBE":-2.421,"Eg_PBE":0.0,"VBM_PBE0":-2.615,"CBM_PBE0":-1.986,"Eg_PBE0":0.629,"IsGap":1,"e":-36.614,"e_rel":0.532},{"full_name":"Nb2CH2_ABA_HX","name":"Nb2CH2","n":1,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.006,"d":5.083,"VBM_PBE":-2.119,"CBM_PBE":-2.119,"Eg_PBE":0.0,"VBM_PBE0":-2.378,"CBM_PBE0":-1.734,"Eg_PBE0":0.644,"IsGap":1,"e":-36.447,"e_rel":0.7},{"full_name":"Sc2CH2_ABC_HM","name":"Sc2CH2","n":1,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.289,"d":4.559,"VBM_PBE":-3.721,"CBM_PBE":-2.617,"Eg_PBE":1.104,"VBM_PBE0":-4.363,"CBM_PBE0":-1.734,"Eg_PBE0":2.629,"IsGap":1,"e":-31.159,"e_rel":0.0},{"full_name":"Sc2CH2_ABC_HMX","name":"Sc2CH2","n":1,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.255,"d":4.738,"VBM_PBE":-3.891,"CBM_PBE":-2.945,"Eg_PBE":0.946,"VBM_PBE0":-4.595,"CBM_PBE0":-2.164,"Eg_PBE0":2.431,"IsGap":1,"e":-30.752,"e_rel":0.407},{"full_name":"Sc2CH2_ABC_HX","name":"Sc2CH2","n":1,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.208,"d":4.969,"VBM_PBE":-4.111,"CBM_PBE":-3.301,"Eg_PBE":0.81,"VBM_PBE0":-4.849,"CBM_PBE0":-2.615,"Eg_PBE0":2.234,"IsGap":1,"e":-30.279,"e_rel":0.88},{"full_name":"Sc2CH2_ABA_H","name":"Sc2CH2","n":1,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.264,"d":4.722,"VBM_PBE":-2.979,"CBM_PBE":-2.09,"Eg_PBE":0.889,"VBM_PBE0":-3.529,"CBM_PBE0":-1.032,"Eg_PBE0":2.497,"IsGap":1,"e":-30.239,"e_rel":0.92},{"full_name":"Sc2CH2_ABA_HMX","name":"Sc2CH2","n":1,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.23,"d":4.89,"VBM_PBE":-3.411,"CBM_PBE":-2.454,"Eg_PBE":0.957,"VBM_PBE0":-3.963,"CBM_PBE0":-1.418,"Eg_PBE0":2.545,"IsGap":1,"e":-29.867,"e_rel":1.292},{"full_name":"Sc2CH2_ABA_HX","name":"Sc2CH2","n":1,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.182,"d":5.094,"VBM_PBE":-3.719,"CBM_PBE":-2.873,"Eg_PBE":0.846,"VBM_PBE0":-4.295,"CBM_PBE0":-1.872,"Eg_PBE0":2.423,"IsGap":1,"e":-29.463,"e_rel":1.696},{"full_name":"Ta2CH2_ABC_HM","name":"Ta2CH2","n":1,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.09,"d":4.513,"VBM_PBE":-2.257,"CBM_PBE":-2.257,"Eg_PBE":0.0,"VBM_PBE0":-2.15,"CBM_PBE0":-2.15,"Eg_PBE0":0.0,"IsGap":0,"e":-40.568,"e_rel":0.0},{"full_name":"Ta2CH2_ABC_HMX","name":"Ta2CH2","n":1,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.026,"d":4.82,"VBM_PBE":-2.262,"CBM_PBE":-2.262,"Eg_PBE":0.0,"VBM_PBE0":-2.236,"CBM_PBE0":-2.236,"Eg_PBE0":0.0,"IsGap":0,"e":-40.506,"e_rel":0.062},{"full_name":"Ta2CH2_ABC_HX","name":"Ta2CH2","n":1,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.009,"d":4.959,"VBM_PBE":-2.121,"CBM_PBE":-2.121,"Eg_PBE":0.0,"VBM_PBE0":-1.889,"CBM_PBE0":-1.889,"Eg_PBE0":0.0,"IsGap":0,"e":-40.425,"e_rel":0.143},{"full_name":"Ta2CH2_ABA_H","name":"Ta2CH2","n":1,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.974,"d":4.954,"VBM_PBE":-2.469,"CBM_PBE":-2.469,"Eg_PBE":0.0,"VBM_PBE0":-2.329,"CBM_PBE0":-2.329,"Eg_PBE0":0.0,"IsGap":0,"e":-40.333,"e_rel":0.234},{"full_name":"Ta2CH2_ABA_HMX","name":"Ta2CH2","n":1,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.98,"d":5.024,"VBM_PBE":-2.01,"CBM_PBE":-2.01,"Eg_PBE":0.0,"VBM_PBE0":-1.952,"CBM_PBE0":-1.63,"Eg_PBE0":0.322,"IsGap":1,"e":-40.295,"e_rel":0.272},{"full_name":"Ta2CH2_ABA_HX","name":"Ta2CH2","n":1,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.987,"d":5.088,"VBM_PBE":-1.6,"CBM_PBE":-1.6,"Eg_PBE":0.0,"VBM_PBE0":-1.67,"CBM_PBE0":-1.026,"Eg_PBE0":0.644,"IsGap":1,"e":-40.23,"e_rel":0.338},{"full_name":"Ti2CH2_ABC_HM","name":"Ti2CH2","n":1,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.031,"d":4.283,"VBM_PBE":-2.49,"CBM_PBE":-2.308,"Eg_PBE":0.182,"VBM_PBE0":-2.226,"CBM_PBE0":-1.774,"Eg_PBE0":0.452,"IsGap":1,"e":-34.53,"e_rel":0.0},{"full_name":"Ti2CH2_ABC_HMX","name":"Ti2CH2","n":1,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.007,"d":4.451,"VBM_PBE":-2.735,"CBM_PBE":-2.535,"Eg_PBE":0.2,"VBM_PBE0":-2.488,"CBM_PBE0":-1.966,"Eg_PBE0":0.522,"IsGap":1,"e":-34.154,"e_rel":0.376},{"full_name":"Ti2CH2_ABC_HX","name":"Ti2CH2","n":1,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.972,"d":4.656,"VBM_PBE":-3.0,"CBM_PBE":-3.0,"Eg_PBE":0.0,"VBM_PBE0":-2.813,"CBM_PBE0":-2.813,"Eg_PBE0":0.0,"IsGap":0,"e":-33.808,"e_rel":0.722},{"full_name":"Ti2CH2_ABA_H","name":"Ti2CH2","n":1,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.028,"d":4.438,"VBM_PBE":-2.809,"CBM_PBE":-2.222,"Eg_PBE":0.587,"VBM_PBE0":-3.073,"CBM_PBE0":-1.578,"Eg_PBE0":1.495,"IsGap":1,"e":-33.302,"e_rel":1.228},{"full_name":"Ti2CH2_ABA_HMX","name":"Ti2CH2","n":1,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.976,"d":4.688,"VBM_PBE":-2.811,"CBM_PBE":-2.521,"Eg_PBE":0.29,"VBM_PBE0":-2.275,"CBM_PBE0":-2.275,"Eg_PBE0":0.0,"IsGap":0,"e":-32.958,"e_rel":1.572},{"full_name":"Ti2CH2_ABA_HX","name":"Ti2CH2","n":1,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.927,"d":4.909,"VBM_PBE":-2.984,"CBM_PBE":-2.984,"Eg_PBE":0.0,"VBM_PBE0":-2.745,"CBM_PBE0":-2.384,"Eg_PBE0":0.361,"IsGap":1,"e":-32.684,"e_rel":1.846},{"full_name":"V2CH2_ABC_HM","name":"V2CH2","n":1,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.863,"d":4.256,"VBM_PBE":-2.885,"CBM_PBE":-2.885,"Eg_PBE":0.0,"VBM_PBE0":-2.728,"CBM_PBE0":-2.728,"Eg_PBE0":0.0,"IsGap":0,"e":-35.238,"e_rel":0.0},{"full_name":"V2CH2_ABC_HMX","name":"V2CH2","n":1,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.83,"d":4.405,"VBM_PBE":-2.917,"CBM_PBE":-2.917,"Eg_PBE":0.0,"VBM_PBE0":-2.815,"CBM_PBE0":-2.815,"Eg_PBE0":0.0,"IsGap":0,"e":-35.046,"e_rel":0.191},{"full_name":"V2CH2_ABC_HX","name":"V2CH2","n":1,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.795,"d":4.573,"VBM_PBE":-2.902,"CBM_PBE":-2.902,"Eg_PBE":0.0,"VBM_PBE0":-2.79,"CBM_PBE0":-2.79,"Eg_PBE0":0.0,"IsGap":0,"e":-34.858,"e_rel":0.38},{"full_name":"V2CH2_ABA_H","name":"V2CH2","n":1,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.749,"d":4.596,"VBM_PBE":-2.917,"CBM_PBE":-2.917,"Eg_PBE":0.0,"VBM_PBE0":-3.163,"CBM_PBE0":-2.589,"Eg_PBE0":0.574,"IsGap":1,"e":-34.875,"e_rel":0.363},{"full_name":"V2CH2_ABA_HMX","name":"V2CH2","n":1,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.745,"d":4.681,"VBM_PBE":-2.707,"CBM_PBE":-2.707,"Eg_PBE":0.0,"VBM_PBE0":-3.089,"CBM_PBE0":-2.39,"Eg_PBE0":0.699,"IsGap":1,"e":-34.724,"e_rel":0.514},{"full_name":"V2CH2_ABA_HX","name":"V2CH2","n":1,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.739,"d":4.774,"VBM_PBE":-2.571,"CBM_PBE":-2.571,"Eg_PBE":0.0,"VBM_PBE0":-3.019,"CBM_PBE0":-2.322,"Eg_PBE0":0.697,"IsGap":1,"e":-34.54,"e_rel":0.698},{"full_name":"W2CH2_ABC_HM","name":"W2CH2","n":1,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.896,"d":4.932,"VBM_PBE":-2.395,"CBM_PBE":-2.395,"Eg_PBE":0.0,"VBM_PBE0":-2.573,"CBM_PBE0":-2.573,"Eg_PBE0":0.0,"IsGap":0,"e":-39.952,"e_rel":0.0},{"full_name":"W2CH2_ABC_HMX","name":"W2CH2","n":1,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.908,"d":4.934,"VBM_PBE":-2.258,"CBM_PBE":-2.258,"Eg_PBE":0.0,"VBM_PBE0":-2.498,"CBM_PBE0":-2.498,"Eg_PBE0":0.0,"IsGap":0,"e":-39.851,"e_rel":0.101},{"full_name":"W2CH2_ABC_HX","name":"W2CH2","n":1,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.916,"d":4.979,"VBM_PBE":-2.24,"CBM_PBE":-2.24,"Eg_PBE":0.0,"VBM_PBE0":-2.617,"CBM_PBE0":-2.617,"Eg_PBE0":0.0,"IsGap":0,"e":-39.767,"e_rel":0.185},{"full_name":"W2CH2_ABA_H","name":"W2CH2","n":1,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.911,"d":4.877,"VBM_PBE":-2.0,"CBM_PBE":-2.0,"Eg_PBE":0.0,"VBM_PBE0":-1.988,"CBM_PBE0":-1.988,"Eg_PBE0":0.0,"IsGap":0,"e":-40.609,"e_rel":-0.657},{"full_name":"W2CH2_ABA_HMX","name":"W2CH2","n":1,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.91,"d":4.945,"VBM_PBE":-2.043,"CBM_PBE":-2.043,"Eg_PBE":0.0,"VBM_PBE0":-2.01,"CBM_PBE0":-2.01,"Eg_PBE0":0.0,"IsGap":0,"e":-40.397,"e_rel":-0.445},{"full_name":"W2CH2_ABA_HX","name":"W2CH2","n":1,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.92,"d":4.953,"VBM_PBE":-2.017,"CBM_PBE":-2.017,"Eg_PBE":0.0,"VBM_PBE0":-2.028,"CBM_PBE0":-2.028,"Eg_PBE0":0.0,"IsGap":0,"e":-40.105,"e_rel":-0.153},{"full_name":"Y2CH2_ABC_HM","name":"Y2CH2","n":1,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.596,"d":4.885,"VBM_PBE":-3.203,"CBM_PBE":-2.214,"Eg_PBE":0.989,"VBM_PBE0":-3.869,"CBM_PBE0":-1.468,"Eg_PBE0":2.401,"IsGap":1,"e":-30.932,"e_rel":0.0},{"full_name":"Y2CH2_ABC_HMX","name":"Y2CH2","n":1,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.551,"d":5.061,"VBM_PBE":-3.423,"CBM_PBE":-2.501,"Eg_PBE":0.922,"VBM_PBE0":-4.119,"CBM_PBE0":-1.814,"Eg_PBE0":2.305,"IsGap":1,"e":-30.638,"e_rel":0.295},{"full_name":"Y2CH2_ABC_HX","name":"Y2CH2","n":1,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.486,"d":5.273,"VBM_PBE":-3.671,"CBM_PBE":-2.763,"Eg_PBE":0.908,"VBM_PBE0":-4.393,"CBM_PBE0":-2.132,"Eg_PBE0":2.261,"IsGap":1,"e":-30.31,"e_rel":0.622},{"full_name":"Y2CH2_ABA_H","name":"Y2CH2","n":1,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.559,"d":5.095,"VBM_PBE":-2.537,"CBM_PBE":-1.802,"Eg_PBE":0.735,"VBM_PBE0":-3.085,"CBM_PBE0":-0.898,"Eg_PBE0":2.187,"IsGap":1,"e":-29.964,"e_rel":0.969},{"full_name":"Y2CH2_ABA_HMX","name":"Y2CH2","n":1,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.516,"d":5.243,"VBM_PBE":-3.031,"CBM_PBE":-2.16,"Eg_PBE":0.871,"VBM_PBE0":-3.615,"CBM_PBE0":-1.268,"Eg_PBE0":2.347,"IsGap":1,"e":-29.712,"e_rel":1.22},{"full_name":"Y2CH2_ABA_HX","name":"Y2CH2","n":1,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.447,"d":5.425,"VBM_PBE":-3.455,"CBM_PBE":-2.607,"Eg_PBE":0.848,"VBM_PBE0":-4.061,"CBM_PBE0":-1.738,"Eg_PBE0":2.323,"IsGap":1,"e":-29.463,"e_rel":1.469},{"full_name":"Zr2CH2_ABC_HM","name":"Zr2CH2","n":1,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.308,"d":4.588,"VBM_PBE":-2.09,"CBM_PBE":-1.924,"Eg_PBE":0.166,"VBM_PBE0":-1.91,"CBM_PBE0":-1.45,"Eg_PBE0":0.46,"IsGap":1,"e":-35.853,"e_rel":0.0},{"full_name":"Zr2CH2_ABC_HMX","name":"Zr2CH2","n":1,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.282,"d":4.774,"VBM_PBE":-2.332,"CBM_PBE":-2.202,"Eg_PBE":0.13,"VBM_PBE0":-2.142,"CBM_PBE0":-1.69,"Eg_PBE0":0.452,"IsGap":1,"e":-35.523,"e_rel":0.33},{"full_name":"Zr2CH2_ABC_HX","name":"Zr2CH2","n":1,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.242,"d":5.0,"VBM_PBE":-2.659,"CBM_PBE":-2.659,"Eg_PBE":0.0,"VBM_PBE0":-2.442,"CBM_PBE0":-2.442,"Eg_PBE0":0.0,"IsGap":0,"e":-35.24,"e_rel":0.613},{"full_name":"Zr2CH2_ABA_H","name":"Zr2CH2","n":1,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.3,"d":4.776,"VBM_PBE":-2.601,"CBM_PBE":-2.018,"Eg_PBE":0.583,"VBM_PBE0":-2.889,"CBM_PBE0":-1.496,"Eg_PBE0":1.393,"IsGap":1,"e":-34.309,"e_rel":1.544},{"full_name":"Zr2CH2_ABA_HMX","name":"Zr2CH2","n":1,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.234,"d":5.039,"VBM_PBE":-2.719,"CBM_PBE":-2.4,"Eg_PBE":0.319,"VBM_PBE0":-3.205,"CBM_PBE0":-1.796,"Eg_PBE0":1.409,"IsGap":1,"e":-34.118,"e_rel":1.735},{"full_name":"Zr2CH2_ABA_HX","name":"Zr2CH2","n":1,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.188,"d":5.25,"VBM_PBE":-2.761,"CBM_PBE":-2.761,"Eg_PBE":0.0,"VBM_PBE0":-2.462,"CBM_PBE0":-2.462,"Eg_PBE0":0.0,"IsGap":0,"e":-33.957,"e_rel":1.896},{"full_name":"Cr2NH2_ABC_HM","name":"Cr2NH2","n":1,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.666,"d":4.51,"VBM_PBE":-2.92,"CBM_PBE":-2.92,"Eg_PBE":0.0,"VBM_PBE0":-2.697,"CBM_PBE0":-2.11,"Eg_PBE0":0.587,"IsGap":1,"e":-34.636,"e_rel":0.0},{"full_name":"Cr2NH2_ABC_HMX","name":"Cr2NH2","n":1,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.648,"d":4.63,"VBM_PBE":-2.961,"CBM_PBE":-2.961,"Eg_PBE":0.0,"VBM_PBE0":-3.045,"CBM_PBE0":-2.32,"Eg_PBE0":0.725,"IsGap":1,"e":-34.424,"e_rel":0.212},{"full_name":"Cr2NH2_ABC_HX","name":"Cr2NH2","n":1,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.64,"d":4.731,"VBM_PBE":-2.94,"CBM_PBE":-2.94,"Eg_PBE":0.0,"VBM_PBE0":-3.219,"CBM_PBE0":-3.219,"Eg_PBE0":0.0,"IsGap":0,"e":-34.233,"e_rel":0.402},{"full_name":"Cr2NH2_ABA_H","name":"Cr2NH2","n":1,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.637,"d":4.579,"VBM_PBE":-2.799,"CBM_PBE":-2.799,"Eg_PBE":0.0,"VBM_PBE0":-3.079,"CBM_PBE0":-3.079,"Eg_PBE0":0.0,"IsGap":0,"e":-34.824,"e_rel":-0.189},{"full_name":"Cr2NH2_ABA_HMX","name":"Cr2NH2","n":1,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.63,"d":4.712,"VBM_PBE":-2.091,"CBM_PBE":-2.091,"Eg_PBE":0.0,"VBM_PBE0":-3.214,"CBM_PBE0":-3.214,"Eg_PBE0":0.0,"IsGap":0,"e":-34.565,"e_rel":0.07},{"full_name":"Cr2NH2_ABA_HX","name":"Cr2NH2","n":1,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.625,"d":4.784,"VBM_PBE":-2.881,"CBM_PBE":-2.881,"Eg_PBE":0.0,"VBM_PBE0":-3.849,"CBM_PBE0":-3.849,"Eg_PBE0":0.0,"IsGap":0,"e":-34.364,"e_rel":0.272},{"full_name":"Hf2NH2_ABC_HM","name":"Hf2NH2","n":1,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.194,"d":4.479,"VBM_PBE":-1.846,"CBM_PBE":-1.846,"Eg_PBE":0.0,"VBM_PBE0":-1.728,"CBM_PBE0":-1.728,"Eg_PBE0":0.0,"IsGap":0,"e":-38.965,"e_rel":0.0},{"full_name":"Hf2NH2_ABC_HMX","name":"Hf2NH2","n":1,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.131,"d":4.808,"VBM_PBE":-2.087,"CBM_PBE":-2.087,"Eg_PBE":0.0,"VBM_PBE0":-2.009,"CBM_PBE0":-2.009,"Eg_PBE0":0.0,"IsGap":0,"e":-38.739,"e_rel":0.227},{"full_name":"Hf2NH2_ABC_HX","name":"Hf2NH2","n":1,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.102,"d":5.012,"VBM_PBE":-2.103,"CBM_PBE":-2.103,"Eg_PBE":0.0,"VBM_PBE0":-2.03,"CBM_PBE0":-2.03,"Eg_PBE0":0.0,"IsGap":0,"e":-38.579,"e_rel":0.386},{"full_name":"Hf2NH2_ABA_H","name":"Hf2NH2","n":1,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.07,"d":5.013,"VBM_PBE":-2.376,"CBM_PBE":-2.376,"Eg_PBE":0.0,"VBM_PBE0":-2.417,"CBM_PBE0":-2.417,"Eg_PBE0":0.0,"IsGap":0,"e":-38.084,"e_rel":0.881},{"full_name":"Hf2NH2_ABA_HMX","name":"Hf2NH2","n":1,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.068,"d":5.128,"VBM_PBE":-2.275,"CBM_PBE":-2.275,"Eg_PBE":0.0,"VBM_PBE0":-1.99,"CBM_PBE0":-1.99,"Eg_PBE0":0.0,"IsGap":0,"e":-37.964,"e_rel":1.001},{"full_name":"Hf2NH2_ABA_HX","name":"Hf2NH2","n":1,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.06,"d":5.245,"VBM_PBE":-2.281,"CBM_PBE":-2.281,"Eg_PBE":0.0,"VBM_PBE0":-1.678,"CBM_PBE0":-1.678,"Eg_PBE0":0.0,"IsGap":0,"e":-37.901,"e_rel":1.064},{"full_name":"Mo2NH2_ABC_HM","name":"Mo2NH2","n":1,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.785,"d":5.26,"VBM_PBE":-2.469,"CBM_PBE":-2.469,"Eg_PBE":0.0,"VBM_PBE0":-2.561,"CBM_PBE0":-2.561,"Eg_PBE0":0.0,"IsGap":0,"e":-36.223,"e_rel":0.0},{"full_name":"Mo2NH2_ABC_HMX","name":"Mo2NH2","n":1,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.792,"d":5.251,"VBM_PBE":-2.491,"CBM_PBE":-2.491,"Eg_PBE":0.0,"VBM_PBE0":-2.533,"CBM_PBE0":-2.533,"Eg_PBE0":0.0,"IsGap":0,"e":-35.95,"e_rel":0.273},{"full_name":"Mo2NH2_ABC_HX","name":"Mo2NH2","n":1,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.798,"d":5.248,"VBM_PBE":-2.523,"CBM_PBE":-2.523,"Eg_PBE":0.0,"VBM_PBE0":-2.535,"CBM_PBE0":-2.535,"Eg_PBE0":0.0,"IsGap":0,"e":-35.733,"e_rel":0.49},{"full_name":"Mo2NH2_ABA_H","name":"Mo2NH2","n":1,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.809,"d":5.13,"VBM_PBE":-2.318,"CBM_PBE":-2.318,"Eg_PBE":0.0,"VBM_PBE0":-2.429,"CBM_PBE0":-2.429,"Eg_PBE0":0.0,"IsGap":0,"e":-36.653,"e_rel":-0.43},{"full_name":"Mo2NH2_ABA_HMX","name":"Mo2NH2","n":1,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.814,"d":5.154,"VBM_PBE":-2.446,"CBM_PBE":-2.446,"Eg_PBE":0.0,"VBM_PBE0":-2.495,"CBM_PBE0":-2.495,"Eg_PBE0":0.0,"IsGap":0,"e":-36.353,"e_rel":-0.13},{"full_name":"Mo2NH2_ABA_HX","name":"Mo2NH2","n":1,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.818,"d":5.175,"VBM_PBE":-2.59,"CBM_PBE":-2.59,"Eg_PBE":0.0,"VBM_PBE0":-2.584,"CBM_PBE0":-2.584,"Eg_PBE0":0.0,"IsGap":0,"e":-36.036,"e_rel":0.187},{"full_name":"Nb2NH2_ABC_HM","name":"Nb2NH2","n":1,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.968,"d":4.901,"VBM_PBE":-2.524,"CBM_PBE":-2.524,"Eg_PBE":0.0,"VBM_PBE0":-2.34,"CBM_PBE0":-2.34,"Eg_PBE0":0.0,"IsGap":0,"e":-36.924,"e_rel":0.0},{"full_name":"Nb2NH2_ABC_HMX","name":"Nb2NH2","n":1,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.984,"d":4.94,"VBM_PBE":-2.389,"CBM_PBE":-2.389,"Eg_PBE":0.0,"VBM_PBE0":-2.24,"CBM_PBE0":-2.24,"Eg_PBE0":0.0,"IsGap":0,"e":-36.74,"e_rel":0.183},{"full_name":"Nb2NH2_ABC_HX","name":"Nb2NH2","n":1,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.987,"d":5.016,"VBM_PBE":-2.319,"CBM_PBE":-2.319,"Eg_PBE":0.0,"VBM_PBE0":-2.17,"CBM_PBE0":-2.17,"Eg_PBE0":0.0,"IsGap":0,"e":-36.545,"e_rel":0.379},{"full_name":"Nb2NH2_ABA_H","name":"Nb2NH2","n":1,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.96,"d":4.999,"VBM_PBE":-2.428,"CBM_PBE":-2.428,"Eg_PBE":0.0,"VBM_PBE0":-2.409,"CBM_PBE0":-2.409,"Eg_PBE0":0.0,"IsGap":0,"e":-37.14,"e_rel":-0.216},{"full_name":"Nb2NH2_ABA_HMX","name":"Nb2NH2","n":1,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.967,"d":5.061,"VBM_PBE":-2.359,"CBM_PBE":-2.359,"Eg_PBE":0.0,"VBM_PBE0":-2.275,"CBM_PBE0":-2.275,"Eg_PBE0":0.0,"IsGap":0,"e":-36.846,"e_rel":0.077},{"full_name":"Nb2NH2_ABA_HX","name":"Nb2NH2","n":1,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.977,"d":5.111,"VBM_PBE":-2.305,"CBM_PBE":-2.305,"Eg_PBE":0.0,"VBM_PBE0":-2.193,"CBM_PBE0":-2.193,"Eg_PBE0":0.0,"IsGap":0,"e":-36.528,"e_rel":0.396},{"full_name":"Sc2NH2_ABC_HM","name":"Sc2NH2","n":1,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.184,"d":4.524,"VBM_PBE":-2.299,"CBM_PBE":-2.299,"Eg_PBE":0.0,"VBM_PBE0":-1.951,"CBM_PBE0":-1.951,"Eg_PBE0":0.0,"IsGap":0,"e":-32.829,"e_rel":0.0},{"full_name":"Sc2NH2_ABC_HMX","name":"Sc2NH2","n":1,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.157,"d":4.717,"VBM_PBE":-2.605,"CBM_PBE":-2.605,"Eg_PBE":0.0,"VBM_PBE0":-2.073,"CBM_PBE0":-2.073,"Eg_PBE0":0.0,"IsGap":0,"e":-32.448,"e_rel":0.381},{"full_name":"Sc2NH2_ABC_HX","name":"Sc2NH2","n":1,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.119,"d":4.925,"VBM_PBE":-2.874,"CBM_PBE":-2.874,"Eg_PBE":0.0,"VBM_PBE0":-2.316,"CBM_PBE0":-2.316,"Eg_PBE0":0.0,"IsGap":0,"e":-32.04,"e_rel":0.789},{"full_name":"Sc2NH2_ABA_H","name":"Sc2NH2","n":1,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.176,"d":4.669,"VBM_PBE":-2.114,"CBM_PBE":-2.084,"Eg_PBE":0.03,"VBM_PBE0":-2.288,"CBM_PBE0":-1.006,"Eg_PBE0":1.282,"IsGap":1,"e":-31.741,"e_rel":1.088},{"full_name":"Sc2NH2_ABA_HMX","name":"Sc2NH2","n":1,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.14,"d":4.88,"VBM_PBE":-2.398,"CBM_PBE":-2.214,"Eg_PBE":0.184,"VBM_PBE0":-2.669,"CBM_PBE0":-1.276,"Eg_PBE0":1.393,"IsGap":1,"e":-31.474,"e_rel":1.355},{"full_name":"Sc2NH2_ABA_HX","name":"Sc2NH2","n":1,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.085,"d":5.086,"VBM_PBE":-2.761,"CBM_PBE":-2.705,"Eg_PBE":0.056,"VBM_PBE0":-3.167,"CBM_PBE0":-2.088,"Eg_PBE0":1.079,"IsGap":1,"e":-31.099,"e_rel":1.73},{"full_name":"Ta2NH2_ABC_HM","name":"Ta2NH2","n":1,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.937,"d":4.921,"VBM_PBE":-2.148,"CBM_PBE":-2.148,"Eg_PBE":0.0,"VBM_PBE0":-2.074,"CBM_PBE0":-2.074,"Eg_PBE0":0.0,"IsGap":0,"e":-40.122,"e_rel":0.0},{"full_name":"Ta2NH2_ABC_HMX","name":"Ta2NH2","n":1,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.947,"d":4.967,"VBM_PBE":-2.018,"CBM_PBE":-2.018,"Eg_PBE":0.0,"VBM_PBE0":-1.898,"CBM_PBE0":-1.898,"Eg_PBE0":0.0,"IsGap":0,"e":-40.005,"e_rel":0.117},{"full_name":"Ta2NH2_ABC_HX","name":"Ta2NH2","n":1,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.963,"d":5.003,"VBM_PBE":-1.947,"CBM_PBE":-1.947,"Eg_PBE":0.0,"VBM_PBE0":-1.765,"CBM_PBE0":-1.765,"Eg_PBE0":0.0,"IsGap":0,"e":-39.906,"e_rel":0.216},{"full_name":"Ta2NH2_ABA_H","name":"Ta2NH2","n":1,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.932,"d":5.02,"VBM_PBE":-2.081,"CBM_PBE":-2.081,"Eg_PBE":0.0,"VBM_PBE0":-2.064,"CBM_PBE0":-2.064,"Eg_PBE0":0.0,"IsGap":0,"e":-40.474,"e_rel":-0.352},{"full_name":"Ta2NH2_ABA_HMX","name":"Ta2NH2","n":1,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.945,"d":5.052,"VBM_PBE":-2.019,"CBM_PBE":-2.019,"Eg_PBE":0.0,"VBM_PBE0":-1.925,"CBM_PBE0":-1.925,"Eg_PBE0":0.0,"IsGap":0,"e":-40.287,"e_rel":-0.165},{"full_name":"Ta2NH2_ABA_HX","name":"Ta2NH2","n":1,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.958,"d":5.074,"VBM_PBE":-1.941,"CBM_PBE":-1.941,"Eg_PBE":0.0,"VBM_PBE0":-1.86,"CBM_PBE0":-1.86,"Eg_PBE0":0.0,"IsGap":0,"e":-40.091,"e_rel":0.031},{"full_name":"Ti2NH2_ABC_HM","name":"Ti2NH2","n":1,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.972,"d":4.305,"VBM_PBE":-2.3,"CBM_PBE":-2.3,"Eg_PBE":0.0,"VBM_PBE0":-1.976,"CBM_PBE0":-1.976,"Eg_PBE0":0.0,"IsGap":0,"e":-35.201,"e_rel":0.0},{"full_name":"Ti2NH2_ABC_HMX","name":"Ti2NH2","n":1,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.929,"d":4.542,"VBM_PBE":-2.55,"CBM_PBE":-2.55,"Eg_PBE":0.0,"VBM_PBE0":-2.251,"CBM_PBE0":-2.251,"Eg_PBE0":0.0,"IsGap":0,"e":-34.871,"e_rel":0.33},{"full_name":"Ti2NH2_ABC_HX","name":"Ti2NH2","n":1,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.892,"d":4.732,"VBM_PBE":-2.688,"CBM_PBE":-2.688,"Eg_PBE":0.0,"VBM_PBE0":-2.547,"CBM_PBE0":-2.547,"Eg_PBE0":0.0,"IsGap":0,"e":-34.627,"e_rel":0.574},{"full_name":"Ti2NH2_ABA_H","name":"Ti2NH2","n":1,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.881,"d":4.672,"VBM_PBE":-2.634,"CBM_PBE":-2.634,"Eg_PBE":0.0,"VBM_PBE0":-2.29,"CBM_PBE0":-2.28,"Eg_PBE0":0.01,"IsGap":1,"e":-34.4,"e_rel":0.801},{"full_name":"Ti2NH2_ABA_HMX","name":"Ti2NH2","n":1,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.869,"d":4.794,"VBM_PBE":-2.474,"CBM_PBE":-2.474,"Eg_PBE":0.0,"VBM_PBE0":-2.43,"CBM_PBE0":-1.924,"Eg_PBE0":0.506,"IsGap":1,"e":-34.229,"e_rel":0.971},{"full_name":"Ti2NH2_ABA_HX","name":"Ti2NH2","n":1,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.853,"d":4.922,"VBM_PBE":-2.575,"CBM_PBE":-2.575,"Eg_PBE":0.0,"VBM_PBE0":-2.452,"CBM_PBE0":-1.772,"Eg_PBE0":0.68,"IsGap":1,"e":-34.074,"e_rel":1.126},{"full_name":"V2NH2_ABC_HM","name":"V2NH2","n":1,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.739,"d":4.518,"VBM_PBE":-2.604,"CBM_PBE":-2.604,"Eg_PBE":0.0,"VBM_PBE0":-2.539,"CBM_PBE0":-2.539,"Eg_PBE0":0.0,"IsGap":0,"e":-35.386,"e_rel":0.0},{"full_name":"V2NH2_ABC_HMX","name":"V2NH2","n":1,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.732,"d":4.62,"VBM_PBE":-2.605,"CBM_PBE":-2.605,"Eg_PBE":0.0,"VBM_PBE0":-3.347,"CBM_PBE0":-2.653,"Eg_PBE0":0.694,"IsGap":1,"e":-35.204,"e_rel":0.182},{"full_name":"V2NH2_ABC_HX","name":"V2NH2","n":1,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.726,"d":4.72,"VBM_PBE":-2.65,"CBM_PBE":-2.65,"Eg_PBE":0.0,"VBM_PBE0":-3.185,"CBM_PBE0":-3.171,"Eg_PBE0":0.014,"IsGap":1,"e":-35.009,"e_rel":0.377},{"full_name":"V2NH2_ABA_H","name":"V2NH2","n":1,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.719,"d":4.603,"VBM_PBE":-2.621,"CBM_PBE":-2.621,"Eg_PBE":0.0,"VBM_PBE0":-2.512,"CBM_PBE0":-2.512,"Eg_PBE0":0.0,"IsGap":0,"e":-35.544,"e_rel":-0.158},{"full_name":"V2NH2_ABA_HMX","name":"V2NH2","n":1,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.707,"d":4.723,"VBM_PBE":-2.594,"CBM_PBE":-2.594,"Eg_PBE":0.0,"VBM_PBE0":-2.44,"CBM_PBE0":-2.44,"Eg_PBE0":0.0,"IsGap":0,"e":-35.29,"e_rel":0.096},{"full_name":"V2NH2_ABA_HX","name":"V2NH2","n":1,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.708,"d":4.793,"VBM_PBE":-2.452,"CBM_PBE":-2.452,"Eg_PBE":0.0,"VBM_PBE0":-2.36,"CBM_PBE0":-2.36,"Eg_PBE0":0.0,"IsGap":0,"e":-35.012,"e_rel":0.374},{"full_name":"W2NH2_ABC_HM","name":"W2NH2","n":1,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.781,"d":5.358,"VBM_PBE":-2.342,"CBM_PBE":-2.342,"Eg_PBE":0.0,"VBM_PBE0":-2.496,"CBM_PBE0":-2.496,"Eg_PBE0":0.0,"IsGap":0,"e":-39.498,"e_rel":0.0},{"full_name":"W2NH2_ABC_HMX","name":"W2NH2","n":1,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.79,"d":5.346,"VBM_PBE":-2.39,"CBM_PBE":-2.39,"Eg_PBE":0.0,"VBM_PBE0":-2.466,"CBM_PBE0":-2.466,"Eg_PBE0":0.0,"IsGap":0,"e":-39.297,"e_rel":0.201},{"full_name":"W2NH2_ABC_HX","name":"W2NH2","n":1,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.795,"d":5.345,"VBM_PBE":-2.477,"CBM_PBE":-2.477,"Eg_PBE":0.0,"VBM_PBE0":-2.583,"CBM_PBE0":-2.583,"Eg_PBE0":0.0,"IsGap":0,"e":-39.148,"e_rel":0.35},{"full_name":"W2NH2_ABA_H","name":"W2NH2","n":1,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.789,"d":5.314,"VBM_PBE":-2.16,"CBM_PBE":-2.16,"Eg_PBE":0.0,"VBM_PBE0":-2.263,"CBM_PBE0":-2.263,"Eg_PBE0":0.0,"IsGap":0,"e":-40.006,"e_rel":-0.508},{"full_name":"W2NH2_ABA_HMX","name":"W2NH2","n":1,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.8,"d":5.267,"VBM_PBE":-2.351,"CBM_PBE":-2.351,"Eg_PBE":0.0,"VBM_PBE0":-2.445,"CBM_PBE0":-2.445,"Eg_PBE0":0.0,"IsGap":0,"e":-39.773,"e_rel":-0.275},{"full_name":"W2NH2_ABA_HX","name":"W2NH2","n":1,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.832,"d":5.174,"VBM_PBE":-2.415,"CBM_PBE":-2.415,"Eg_PBE":0.0,"VBM_PBE0":-2.421,"CBM_PBE0":-2.421,"Eg_PBE0":0.0,"IsGap":0,"e":-39.566,"e_rel":-0.068},{"full_name":"Y2NH2_ABC_HM","name":"Y2NH2","n":1,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.481,"d":4.837,"VBM_PBE":-1.982,"CBM_PBE":-1.982,"Eg_PBE":0.0,"VBM_PBE0":-1.744,"CBM_PBE0":-1.744,"Eg_PBE0":0.0,"IsGap":0,"e":-32.549,"e_rel":0.0},{"full_name":"Y2NH2_ABC_HMX","name":"Y2NH2","n":1,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.455,"d":5.021,"VBM_PBE":-2.168,"CBM_PBE":-2.168,"Eg_PBE":0.0,"VBM_PBE0":-1.604,"CBM_PBE0":-1.604,"Eg_PBE0":0.0,"IsGap":0,"e":-32.242,"e_rel":0.306},{"full_name":"Y2NH2_ABC_HX","name":"Y2NH2","n":1,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.41,"d":5.238,"VBM_PBE":-2.317,"CBM_PBE":-2.317,"Eg_PBE":0.0,"VBM_PBE0":-2.058,"CBM_PBE0":-2.058,"Eg_PBE0":0.0,"IsGap":0,"e":-31.927,"e_rel":0.622},{"full_name":"Y2NH2_ABA_H","name":"Y2NH2","n":1,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.449,"d":5.015,"VBM_PBE":-1.806,"CBM_PBE":-1.806,"Eg_PBE":0.0,"VBM_PBE0":-1.952,"CBM_PBE0":-0.99,"Eg_PBE0":0.962,"IsGap":1,"e":-31.332,"e_rel":1.216},{"full_name":"Y2NH2_ABA_HMX","name":"Y2NH2","n":1,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.424,"d":5.242,"VBM_PBE":-1.93,"CBM_PBE":-1.836,"Eg_PBE":0.094,"VBM_PBE0":-2.264,"CBM_PBE0":-0.988,"Eg_PBE0":1.276,"IsGap":1,"e":-31.185,"e_rel":1.363},{"full_name":"Y2NH2_ABA_HX","name":"Y2NH2","n":1,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.356,"d":5.435,"VBM_PBE":-2.501,"CBM_PBE":-2.501,"Eg_PBE":0.0,"VBM_PBE0":-2.703,"CBM_PBE0":-1.76,"Eg_PBE0":0.943,"IsGap":1,"e":-30.924,"e_rel":1.625},{"full_name":"Zr2NH2_ABC_HM","name":"Zr2NH2","n":1,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.269,"d":4.533,"VBM_PBE":-2.125,"CBM_PBE":-2.125,"Eg_PBE":0.0,"VBM_PBE0":-1.927,"CBM_PBE0":-1.927,"Eg_PBE0":0.0,"IsGap":0,"e":-36.266,"e_rel":0.0},{"full_name":"Zr2NH2_ABC_HMX","name":"Zr2NH2","n":1,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.198,"d":4.862,"VBM_PBE":-2.36,"CBM_PBE":-2.36,"Eg_PBE":0.0,"VBM_PBE0":-2.163,"CBM_PBE0":-2.163,"Eg_PBE0":0.0,"IsGap":0,"e":-35.971,"e_rel":0.295},{"full_name":"Zr2NH2_ABC_HX","name":"Zr2NH2","n":1,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.166,"d":5.058,"VBM_PBE":-2.374,"CBM_PBE":-2.374,"Eg_PBE":0.0,"VBM_PBE0":-2.24,"CBM_PBE0":-2.24,"Eg_PBE0":0.0,"IsGap":0,"e":-35.77,"e_rel":0.496},{"full_name":"Zr2NH2_ABA_H","name":"Zr2NH2","n":1,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.136,"d":5.065,"VBM_PBE":-2.576,"CBM_PBE":-2.576,"Eg_PBE":0.0,"VBM_PBE0":-2.487,"CBM_PBE0":-2.487,"Eg_PBE0":0.0,"IsGap":0,"e":-35.328,"e_rel":0.939},{"full_name":"Zr2NH2_ABA_HMX","name":"Zr2NH2","n":1,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.129,"d":5.173,"VBM_PBE":-2.316,"CBM_PBE":-2.316,"Eg_PBE":0.0,"VBM_PBE0":-1.827,"CBM_PBE0":-1.827,"Eg_PBE0":0.0,"IsGap":0,"e":-35.187,"e_rel":1.079},{"full_name":"Zr2NH2_ABA_HX","name":"Zr2NH2","n":1,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.119,"d":5.293,"VBM_PBE":-2.355,"CBM_PBE":-2.355,"Eg_PBE":0.0,"VBM_PBE0":-1.727,"CBM_PBE0":-1.727,"Eg_PBE0":0.0,"IsGap":0,"e":-35.087,"e_rel":1.179},{"full_name":"Cr2CI2_ABC_HM","name":"Cr2CI2","n":1,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.378,"d":5.681,"VBM_PBE":0.36,"CBM_PBE":0.36,"Eg_PBE":0.0,"VBM_PBE0":0.691,"CBM_PBE0":0.691,"Eg_PBE0":0.0,"IsGap":0,"e":-30.603,"e_rel":0.0},{"full_name":"Cr2CI2_ABC_HMX","name":"Cr2CI2","n":1,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.373,"d":5.81,"VBM_PBE":1.361,"CBM_PBE":1.361,"Eg_PBE":0.0,"VBM_PBE0":1.652,"CBM_PBE0":1.848,"Eg_PBE0":0.196,"IsGap":1,"e":-30.331,"e_rel":0.273},{"full_name":"Cr2CI2_ABC_HX","name":"Cr2CI2","n":1,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.346,"d":5.964,"VBM_PBE":-1.161,"CBM_PBE":-1.161,"Eg_PBE":0.0,"VBM_PBE0":-0.89,"CBM_PBE0":-0.89,"Eg_PBE0":0.0,"IsGap":0,"e":-29.979,"e_rel":0.625},{"full_name":"Cr2CI2_ABA_H","name":"Cr2CI2","n":1,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.394,"d":5.981,"VBM_PBE":0.784,"CBM_PBE":0.784,"Eg_PBE":0.0,"VBM_PBE0":0.486,"CBM_PBE0":1.436,"Eg_PBE0":0.95,"IsGap":1,"e":-29.487,"e_rel":1.117},{"full_name":"Cr2CI2_ABA_HMX","name":"Cr2CI2","n":1,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.321,"d":6.109,"VBM_PBE":0.484,"CBM_PBE":0.484,"Eg_PBE":0.0,"VBM_PBE0":0.67,"CBM_PBE0":1.122,"Eg_PBE0":0.452,"IsGap":1,"e":-30.19,"e_rel":0.413},{"full_name":"Cr2CI2_ABA_HX","name":"Cr2CI2","n":1,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.341,"d":6.262,"VBM_PBE":-0.25,"CBM_PBE":-0.25,"Eg_PBE":0.0,"VBM_PBE0":-0.15,"CBM_PBE0":0.0,"Eg_PBE0":0.15,"IsGap":1,"e":-28.806,"e_rel":1.797},{"full_name":"Hf2CI2_ABC_HM","name":"Hf2CI2","n":1,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.607,"d":6.474,"VBM_PBE":-0.483,"CBM_PBE":-0.483,"Eg_PBE":0.0,"VBM_PBE0":-0.92,"CBM_PBE0":-0.392,"Eg_PBE0":0.528,"IsGap":1,"e":-36.355,"e_rel":0.0},{"full_name":"Hf2CI2_ABC_HMX","name":"Hf2CI2","n":1,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.582,"d":6.529,"VBM_PBE":1.833,"CBM_PBE":1.833,"Eg_PBE":0.0,"VBM_PBE0":1.702,"CBM_PBE0":2.236,"Eg_PBE0":0.534,"IsGap":1,"e":-36.3,"e_rel":0.055},{"full_name":"Hf2CI2_ABC_HX","name":"Hf2CI2","n":1,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.547,"d":6.644,"VBM_PBE":1.736,"CBM_PBE":1.736,"Eg_PBE":0.0,"VBM_PBE0":1.943,"CBM_PBE0":1.943,"Eg_PBE0":0.0,"IsGap":0,"e":-36.054,"e_rel":0.301},{"full_name":"Hf2CI2_ABA_H","name":"Hf2CI2","n":1,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.553,"d":6.9,"VBM_PBE":0.094,"CBM_PBE":0.224,"Eg_PBE":0.13,"VBM_PBE0":-0.016,"CBM_PBE0":0.846,"Eg_PBE0":0.862,"IsGap":1,"e":-34.288,"e_rel":2.067},{"full_name":"Hf2CI2_ABA_HMX","name":"Hf2CI2","n":1,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.526,"d":6.956,"VBM_PBE":0.775,"CBM_PBE":0.775,"Eg_PBE":0.0,"VBM_PBE0":0.698,"CBM_PBE0":1.242,"Eg_PBE0":0.544,"IsGap":1,"e":-34.221,"e_rel":2.134},{"full_name":"Hf2CI2_ABA_HX","name":"Hf2CI2","n":1,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.503,"d":7.013,"VBM_PBE":-0.825,"CBM_PBE":-0.825,"Eg_PBE":0.0,"VBM_PBE0":-0.641,"CBM_PBE0":-0.641,"Eg_PBE0":0.0,"IsGap":0,"e":-34.088,"e_rel":2.267},{"full_name":"Mo2CI2_ABC_HM","name":"Mo2CI2","n":1,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.551,"d":5.988,"VBM_PBE":-0.837,"CBM_PBE":-0.837,"Eg_PBE":0.0,"VBM_PBE0":-1.052,"CBM_PBE0":-1.052,"Eg_PBE0":0.0,"IsGap":0,"e":-33.432,"e_rel":0.0},{"full_name":"Mo2CI2_ABC_HMX","name":"Mo2CI2","n":1,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.505,"d":6.152,"VBM_PBE":0.387,"CBM_PBE":0.387,"Eg_PBE":0.0,"VBM_PBE0":0.439,"CBM_PBE0":0.439,"Eg_PBE0":0.0,"IsGap":0,"e":-33.032,"e_rel":0.4},{"full_name":"Mo2CI2_ABC_HX","name":"Mo2CI2","n":1,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.474,"d":6.345,"VBM_PBE":0.366,"CBM_PBE":0.366,"Eg_PBE":0.0,"VBM_PBE0":0.162,"CBM_PBE0":0.558,"Eg_PBE0":0.396,"IsGap":1,"e":-32.607,"e_rel":0.825},{"full_name":"Mo2CI2_ABA_H","name":"Mo2CI2","n":1,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.284,"d":6.855,"VBM_PBE":0.969,"CBM_PBE":0.969,"Eg_PBE":0.0,"VBM_PBE0":0.743,"CBM_PBE0":0.743,"Eg_PBE0":0.0,"IsGap":0,"e":-31.722,"e_rel":1.71},{"full_name":"Mo2CI2_ABA_HMX","name":"Mo2CI2","n":1,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.31,"d":6.794,"VBM_PBE":-0.094,"CBM_PBE":-0.094,"Eg_PBE":0.0,"VBM_PBE0":-0.274,"CBM_PBE0":-0.274,"Eg_PBE0":0.0,"IsGap":0,"e":-31.847,"e_rel":1.585},{"full_name":"Mo2CI2_ABA_HX","name":"Mo2CI2","n":1,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.284,"d":6.742,"VBM_PBE":-0.157,"CBM_PBE":-0.157,"Eg_PBE":0.0,"VBM_PBE0":-0.437,"CBM_PBE0":-0.437,"Eg_PBE0":0.0,"IsGap":0,"e":-33.134,"e_rel":0.298},{"full_name":"Nb2CI2_ABC_HM","name":"Nb2CI2","n":1,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.606,"d":6.148,"VBM_PBE":-0.924,"CBM_PBE":-0.902,"Eg_PBE":0.022,"VBM_PBE0":-1.538,"CBM_PBE0":-0.572,"Eg_PBE0":0.966,"IsGap":1,"e":-34.495,"e_rel":0.0},{"full_name":"Nb2CI2_ABC_HMX","name":"Nb2CI2","n":1,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.534,"d":6.397,"VBM_PBE":1.228,"CBM_PBE":1.228,"Eg_PBE":0.0,"VBM_PBE0":1.2,"CBM_PBE0":1.314,"Eg_PBE0":0.114,"IsGap":1,"e":-34.008,"e_rel":0.487},{"full_name":"Nb2CI2_ABC_HX","name":"Nb2CI2","n":1,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.406,"d":6.716,"VBM_PBE":-0.444,"CBM_PBE":-0.444,"Eg_PBE":0.0,"VBM_PBE0":-0.491,"CBM_PBE0":-0.491,"Eg_PBE0":0.0,"IsGap":0,"e":-33.624,"e_rel":0.871},{"full_name":"Nb2CI2_ABA_H","name":"Nb2CI2","n":1,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.366,"d":6.967,"VBM_PBE":0.586,"CBM_PBE":0.586,"Eg_PBE":0.0,"VBM_PBE0":0.458,"CBM_PBE0":0.458,"Eg_PBE0":0.0,"IsGap":0,"e":-32.174,"e_rel":2.321},{"full_name":"Nb2CI2_ABA_HMX","name":"Nb2CI2","n":1,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.384,"d":6.868,"VBM_PBE":-0.017,"CBM_PBE":-0.017,"Eg_PBE":0.0,"VBM_PBE0":-0.316,"CBM_PBE0":0.252,"Eg_PBE0":0.568,"IsGap":1,"e":-32.499,"e_rel":1.996},{"full_name":"Nb2CI2_ABA_HX","name":"Nb2CI2","n":1,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.38,"d":6.85,"VBM_PBE":0.06,"CBM_PBE":0.06,"Eg_PBE":0.0,"VBM_PBE0":-0.05,"CBM_PBE0":0.494,"Eg_PBE0":0.544,"IsGap":1,"e":-32.721,"e_rel":1.774},{"full_name":"Sc2CI2_ABC_HM","name":"Sc2CI2","n":1,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.666,"d":6.454,"VBM_PBE":-1.996,"CBM_PBE":-1.858,"Eg_PBE":0.138,"VBM_PBE0":-2.785,"CBM_PBE0":-1.254,"Eg_PBE0":1.531,"IsGap":1,"e":-29.467,"e_rel":0.0},{"full_name":"Sc2CI2_ABC_HMX","name":"Sc2CI2","n":1,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.649,"d":6.547,"VBM_PBE":-1.072,"CBM_PBE":-0.842,"Eg_PBE":0.23,"VBM_PBE0":-1.876,"CBM_PBE0":-0.296,"Eg_PBE0":1.58,"IsGap":1,"e":-29.192,"e_rel":0.275},{"full_name":"Sc2CI2_ABC_HX","name":"Sc2CI2","n":1,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.624,"d":6.68,"VBM_PBE":-1.638,"CBM_PBE":-1.384,"Eg_PBE":0.254,"VBM_PBE0":-2.464,"CBM_PBE0":-0.924,"Eg_PBE0":1.54,"IsGap":1,"e":-28.857,"e_rel":0.61},{"full_name":"Sc2CI2_ABA_H","name":"Sc2CI2","n":1,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.621,"d":6.818,"VBM_PBE":-1.772,"CBM_PBE":-1.584,"Eg_PBE":0.188,"VBM_PBE0":-2.486,"CBM_PBE0":-0.81,"Eg_PBE0":1.676,"IsGap":1,"e":-28.18,"e_rel":1.287},{"full_name":"Sc2CI2_ABA_HMX","name":"Sc2CI2","n":1,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.606,"d":6.863,"VBM_PBE":0.142,"CBM_PBE":0.538,"Eg_PBE":0.396,"VBM_PBE0":-0.594,"CBM_PBE0":1.36,"Eg_PBE0":1.954,"IsGap":1,"e":-27.941,"e_rel":1.526},{"full_name":"Sc2CI2_ABA_HX","name":"Sc2CI2","n":1,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.592,"d":6.953,"VBM_PBE":-2.078,"CBM_PBE":-1.346,"Eg_PBE":0.732,"VBM_PBE0":-2.871,"CBM_PBE0":-0.53,"Eg_PBE0":2.341,"IsGap":1,"e":-27.669,"e_rel":1.798},{"full_name":"Ta2CI2_ABC_HM","name":"Ta2CI2","n":1,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.567,"d":6.18,"VBM_PBE":-0.233,"CBM_PBE":-0.233,"Eg_PBE":0.0,"VBM_PBE0":-0.616,"CBM_PBE0":0.13,"Eg_PBE0":0.746,"IsGap":1,"e":-37.606,"e_rel":0.0},{"full_name":"Ta2CI2_ABC_HMX","name":"Ta2CI2","n":1,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.528,"d":6.368,"VBM_PBE":-0.688,"CBM_PBE":-0.688,"Eg_PBE":0.0,"VBM_PBE0":-0.542,"CBM_PBE0":-0.542,"Eg_PBE0":0.0,"IsGap":0,"e":-37.127,"e_rel":0.478},{"full_name":"Ta2CI2_ABC_HX","name":"Ta2CI2","n":1,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.486,"d":6.517,"VBM_PBE":0.204,"CBM_PBE":0.204,"Eg_PBE":0.0,"VBM_PBE0":-0.108,"CBM_PBE0":0.24,"Eg_PBE0":0.348,"IsGap":1,"e":-36.744,"e_rel":0.862},{"full_name":"Ta2CI2_ABA_H","name":"Ta2CI2","n":1,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.328,"d":6.999,"VBM_PBE":0.877,"CBM_PBE":0.877,"Eg_PBE":0.0,"VBM_PBE0":0.947,"CBM_PBE0":0.947,"Eg_PBE0":0.0,"IsGap":0,"e":-35.258,"e_rel":2.348},{"full_name":"Ta2CI2_ABA_HMX","name":"Ta2CI2","n":1,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.348,"d":6.913,"VBM_PBE":1.024,"CBM_PBE":1.024,"Eg_PBE":0.0,"VBM_PBE0":0.854,"CBM_PBE0":1.392,"Eg_PBE0":0.538,"IsGap":1,"e":-35.645,"e_rel":1.96},{"full_name":"Ta2CI2_ABA_HX","name":"Ta2CI2","n":1,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.353,"d":6.841,"VBM_PBE":0.259,"CBM_PBE":0.259,"Eg_PBE":0.0,"VBM_PBE0":0.342,"CBM_PBE0":0.824,"Eg_PBE0":0.482,"IsGap":1,"e":-35.973,"e_rel":1.633},{"full_name":"Ti2CI2_ABC_HM","name":"Ti2CI2","n":1,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.472,"d":6.042,"VBM_PBE":-0.93,"CBM_PBE":-0.93,"Eg_PBE":0.0,"VBM_PBE0":-0.417,"CBM_PBE0":-0.417,"Eg_PBE0":0.0,"IsGap":0,"e":-31.405,"e_rel":0.0},{"full_name":"Ti2CI2_ABC_HMX","name":"Ti2CI2","n":1,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.457,"d":6.108,"VBM_PBE":-0.419,"CBM_PBE":-0.419,"Eg_PBE":0.0,"VBM_PBE0":-0.656,"CBM_PBE0":-0.1,"Eg_PBE0":0.556,"IsGap":1,"e":-31.27,"e_rel":0.135},{"full_name":"Ti2CI2_ABC_HX","name":"Ti2CI2","n":1,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.432,"d":6.23,"VBM_PBE":-0.704,"CBM_PBE":-0.704,"Eg_PBE":0.0,"VBM_PBE0":-0.577,"CBM_PBE0":-0.577,"Eg_PBE0":0.0,"IsGap":0,"e":-30.958,"e_rel":0.447},{"full_name":"Ti2CI2_ABA_H","name":"Ti2CI2","n":1,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.473,"d":6.38,"VBM_PBE":1.493,"CBM_PBE":1.493,"Eg_PBE":0.0,"VBM_PBE0":0.708,"CBM_PBE0":2.33,"Eg_PBE0":1.622,"IsGap":1,"e":-29.846,"e_rel":1.559},{"full_name":"Ti2CI2_ABA_HMX","name":"Ti2CI2","n":1,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.455,"d":6.445,"VBM_PBE":0.462,"CBM_PBE":0.674,"Eg_PBE":0.212,"VBM_PBE0":-0.338,"CBM_PBE0":1.092,"Eg_PBE0":1.43,"IsGap":1,"e":-29.658,"e_rel":1.747},{"full_name":"Ti2CI2_ABA_HX","name":"Ti2CI2","n":1,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.427,"d":6.55,"VBM_PBE":-0.536,"CBM_PBE":-0.376,"Eg_PBE":0.16,"VBM_PBE0":-1.03,"CBM_PBE0":0.098,"Eg_PBE0":1.128,"IsGap":1,"e":-29.428,"e_rel":1.976},{"full_name":"V2CI2_ABC_HM","name":"V2CI2","n":1,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.442,"d":5.672,"VBM_PBE":-0.716,"CBM_PBE":-0.618,"Eg_PBE":0.098,"VBM_PBE0":-1.454,"CBM_PBE0":-0.316,"Eg_PBE0":1.138,"IsGap":1,"e":-31.607,"e_rel":0.0},{"full_name":"V2CI2_ABC_HMX","name":"V2CI2","n":1,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.392,"d":5.918,"VBM_PBE":0.184,"CBM_PBE":0.184,"Eg_PBE":0.0,"VBM_PBE0":-0.232,"CBM_PBE0":-0.232,"Eg_PBE0":0.0,"IsGap":0,"e":-31.085,"e_rel":0.522},{"full_name":"V2CI2_ABC_HX","name":"V2CI2","n":1,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.352,"d":6.118,"VBM_PBE":-1.091,"CBM_PBE":-1.091,"Eg_PBE":0.0,"VBM_PBE0":-1.312,"CBM_PBE0":-1.312,"Eg_PBE0":0.0,"IsGap":0,"e":-30.679,"e_rel":0.928},{"full_name":"V2CI2_ABA_H","name":"V2CI2","n":1,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.406,"d":6.18,"VBM_PBE":-0.372,"CBM_PBE":-0.372,"Eg_PBE":0.0,"VBM_PBE0":-0.697,"CBM_PBE0":-0.697,"Eg_PBE0":0.0,"IsGap":0,"e":-29.99,"e_rel":1.616},{"full_name":"V2CI2_ABA_HMX","name":"V2CI2","n":1,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.348,"d":6.282,"VBM_PBE":-0.944,"CBM_PBE":-0.944,"Eg_PBE":0.0,"VBM_PBE0":-1.908,"CBM_PBE0":-0.964,"Eg_PBE0":0.944,"IsGap":1,"e":-29.665,"e_rel":1.942},{"full_name":"V2CI2_ABA_HX","name":"V2CI2","n":1,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.291,"d":6.377,"VBM_PBE":0.787,"CBM_PBE":0.787,"Eg_PBE":0.0,"VBM_PBE0":0.664,"CBM_PBE0":0.664,"Eg_PBE0":0.0,"IsGap":0,"e":-29.526,"e_rel":2.081},{"full_name":"W2CI2_ABC_HM","name":"W2CI2","n":1,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.575,"d":5.998,"VBM_PBE":1.519,"CBM_PBE":1.519,"Eg_PBE":0.0,"VBM_PBE0":1.478,"CBM_PBE0":1.478,"Eg_PBE0":0.0,"IsGap":0,"e":-36.547,"e_rel":0.0},{"full_name":"W2CI2_ABC_HMX","name":"W2CI2","n":1,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.536,"d":6.131,"VBM_PBE":1.489,"CBM_PBE":1.489,"Eg_PBE":0.0,"VBM_PBE0":1.744,"CBM_PBE0":1.744,"Eg_PBE0":0.0,"IsGap":0,"e":-36.21,"e_rel":0.336},{"full_name":"W2CI2_ABC_HX","name":"W2CI2","n":1,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.494,"d":6.367,"VBM_PBE":-0.909,"CBM_PBE":-0.909,"Eg_PBE":0.0,"VBM_PBE0":-0.768,"CBM_PBE0":-0.562,"Eg_PBE0":0.206,"IsGap":1,"e":-35.752,"e_rel":0.795},{"full_name":"W2CI2_ABA_H","name":"W2CI2","n":1,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.288,"d":6.883,"VBM_PBE":-0.401,"CBM_PBE":-0.401,"Eg_PBE":0.0,"VBM_PBE0":-0.738,"CBM_PBE0":-0.286,"Eg_PBE0":0.452,"IsGap":1,"e":-34.947,"e_rel":1.6},{"full_name":"W2CI2_ABA_HMX","name":"W2CI2","n":1,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.287,"d":6.844,"VBM_PBE":2.274,"CBM_PBE":2.274,"Eg_PBE":0.0,"VBM_PBE0":2.153,"CBM_PBE0":2.153,"Eg_PBE0":0.0,"IsGap":0,"e":-35.122,"e_rel":1.425},{"full_name":"W2CI2_ABA_HX","name":"W2CI2","n":1,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.269,"d":6.822,"VBM_PBE":-0.37,"CBM_PBE":-0.37,"Eg_PBE":0.0,"VBM_PBE0":-0.612,"CBM_PBE0":-0.208,"Eg_PBE0":0.404,"IsGap":1,"e":-36.532,"e_rel":0.015},{"full_name":"Y2CI2_ABC_HM","name":"Y2CI2","n":1,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.882,"d":6.971,"VBM_PBE":-2.066,"CBM_PBE":-1.48,"Eg_PBE":0.586,"VBM_PBE0":-2.897,"CBM_PBE0":-0.958,"Eg_PBE0":1.939,"IsGap":1,"e":-30.136,"e_rel":0.0},{"full_name":"Y2CI2_ABC_HMX","name":"Y2CI2","n":1,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.847,"d":7.054,"VBM_PBE":-1.736,"CBM_PBE":-1.042,"Eg_PBE":0.694,"VBM_PBE0":-2.593,"CBM_PBE0":-0.558,"Eg_PBE0":2.035,"IsGap":1,"e":-29.924,"e_rel":0.212},{"full_name":"Y2CI2_ABC_HX","name":"Y2CI2","n":1,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.82,"d":7.162,"VBM_PBE":-2.651,"CBM_PBE":-1.99,"Eg_PBE":0.661,"VBM_PBE0":-3.515,"CBM_PBE0":-1.56,"Eg_PBE0":1.955,"IsGap":1,"e":-29.68,"e_rel":0.456},{"full_name":"Y2CI2_ABA_H","name":"Y2CI2","n":1,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.812,"d":7.28,"VBM_PBE":-2.084,"CBM_PBE":-1.43,"Eg_PBE":0.654,"VBM_PBE0":-2.839,"CBM_PBE0":-0.68,"Eg_PBE0":2.159,"IsGap":1,"e":-28.86,"e_rel":1.277},{"full_name":"Y2CI2_ABA_HMX","name":"Y2CI2","n":1,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.794,"d":7.35,"VBM_PBE":-1.826,"CBM_PBE":-1.028,"Eg_PBE":0.798,"VBM_PBE0":-2.601,"CBM_PBE0":-0.276,"Eg_PBE0":2.325,"IsGap":1,"e":-28.695,"e_rel":1.441},{"full_name":"Y2CI2_ABA_HX","name":"Y2CI2","n":1,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.776,"d":7.421,"VBM_PBE":-2.484,"CBM_PBE":-1.47,"Eg_PBE":1.014,"VBM_PBE0":-3.305,"CBM_PBE0":-0.734,"Eg_PBE0":2.571,"IsGap":1,"e":-28.503,"e_rel":1.633},{"full_name":"Zr2CI2_ABC_HM","name":"Zr2CI2","n":1,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.64,"d":6.562,"VBM_PBE":-0.479,"CBM_PBE":-0.479,"Eg_PBE":0.0,"VBM_PBE0":-0.592,"CBM_PBE0":-0.192,"Eg_PBE0":0.4,"IsGap":1,"e":-33.791,"e_rel":0.0},{"full_name":"Zr2CI2_ABC_HMX","name":"Zr2CI2","n":1,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.617,"d":6.61,"VBM_PBE":1.378,"CBM_PBE":1.378,"Eg_PBE":0.0,"VBM_PBE0":1.232,"CBM_PBE0":1.752,"Eg_PBE0":0.52,"IsGap":1,"e":-33.738,"e_rel":0.053},{"full_name":"Zr2CI2_ABC_HX","name":"Zr2CI2","n":1,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.59,"d":6.716,"VBM_PBE":-0.451,"CBM_PBE":-0.451,"Eg_PBE":0.0,"VBM_PBE0":-0.44,"CBM_PBE0":-0.44,"Eg_PBE0":0.0,"IsGap":0,"e":-33.535,"e_rel":0.256},{"full_name":"Zr2CI2_ABA_H","name":"Zr2CI2","n":1,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.603,"d":6.979,"VBM_PBE":0.182,"CBM_PBE":0.374,"Eg_PBE":0.192,"VBM_PBE0":0.074,"CBM_PBE0":0.862,"Eg_PBE0":0.788,"IsGap":1,"e":-31.885,"e_rel":1.906},{"full_name":"Zr2CI2_ABA_HMX","name":"Zr2CI2","n":1,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.579,"d":7.016,"VBM_PBE":1.289,"CBM_PBE":1.289,"Eg_PBE":0.0,"VBM_PBE0":1.092,"CBM_PBE0":1.79,"Eg_PBE0":0.698,"IsGap":1,"e":-31.831,"e_rel":1.96},{"full_name":"Zr2CI2_ABA_HX","name":"Zr2CI2","n":1,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.552,"d":7.077,"VBM_PBE":-0.936,"CBM_PBE":-0.936,"Eg_PBE":0.0,"VBM_PBE0":-1.588,"CBM_PBE0":-0.352,"Eg_PBE0":1.236,"IsGap":1,"e":-31.742,"e_rel":2.049},{"full_name":"Cr2NI2_ABC_HM","name":"Cr2NI2","n":1,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.396,"d":5.603,"VBM_PBE":-0.161,"CBM_PBE":-0.161,"Eg_PBE":0.0,"VBM_PBE0":-0.598,"CBM_PBE0":-0.126,"Eg_PBE0":0.472,"IsGap":1,"e":-30.348,"e_rel":0.0},{"full_name":"Cr2NI2_ABC_HMX","name":"Cr2NI2","n":1,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.377,"d":5.98,"VBM_PBE":0.233,"CBM_PBE":0.233,"Eg_PBE":0.0,"VBM_PBE0":0.036,"CBM_PBE0":0.036,"Eg_PBE0":0.0,"IsGap":0,"e":-29.895,"e_rel":0.453},{"full_name":"Cr2NI2_ABC_HX","name":"Cr2NI2","n":1,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.294,"d":6.115,"VBM_PBE":0.352,"CBM_PBE":0.352,"Eg_PBE":0.0,"VBM_PBE0":-0.226,"CBM_PBE0":-0.226,"Eg_PBE0":0.0,"IsGap":0,"e":-29.34,"e_rel":1.008},{"full_name":"Cr2NI2_ABA_H","name":"Cr2NI2","n":1,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.425,"d":5.838,"VBM_PBE":-0.433,"CBM_PBE":-0.433,"Eg_PBE":0.0,"VBM_PBE0":-0.56,"CBM_PBE0":-0.56,"Eg_PBE0":0.0,"IsGap":0,"e":-29.438,"e_rel":0.91},{"full_name":"Cr2NI2_ABA_HMX","name":"Cr2NI2","n":1,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.327,"d":6.174,"VBM_PBE":0.737,"CBM_PBE":0.737,"Eg_PBE":0.0,"VBM_PBE0":0.938,"CBM_PBE0":1.18,"Eg_PBE0":0.242,"IsGap":1,"e":-28.967,"e_rel":1.381},{"full_name":"Cr2NI2_ABA_HX","name":"Cr2NI2","n":1,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.358,"d":6.204,"VBM_PBE":0.839,"CBM_PBE":0.839,"Eg_PBE":0.0,"VBM_PBE0":0.786,"CBM_PBE0":0.786,"Eg_PBE0":0.0,"IsGap":0,"e":-28.651,"e_rel":1.697},{"full_name":"Hf2NI2_ABC_HM","name":"Hf2NI2","n":1,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.592,"d":6.329,"VBM_PBE":-0.159,"CBM_PBE":-0.159,"Eg_PBE":0.0,"VBM_PBE0":-0.129,"CBM_PBE0":-0.129,"Eg_PBE0":0.0,"IsGap":0,"e":-36.142,"e_rel":0.0},{"full_name":"Hf2NI2_ABC_HMX","name":"Hf2NI2","n":1,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.558,"d":6.482,"VBM_PBE":1.817,"CBM_PBE":1.817,"Eg_PBE":0.0,"VBM_PBE0":1.738,"CBM_PBE0":2.09,"Eg_PBE0":0.352,"IsGap":1,"e":-35.903,"e_rel":0.239},{"full_name":"Hf2NI2_ABC_HX","name":"Hf2NI2","n":1,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.521,"d":6.589,"VBM_PBE":-0.551,"CBM_PBE":-0.551,"Eg_PBE":0.0,"VBM_PBE0":-0.535,"CBM_PBE0":-0.535,"Eg_PBE0":0.0,"IsGap":0,"e":-35.784,"e_rel":0.357},{"full_name":"Hf2NI2_ABA_H","name":"Hf2NI2","n":1,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.422,"d":7.067,"VBM_PBE":2.053,"CBM_PBE":2.053,"Eg_PBE":0.0,"VBM_PBE0":2.153,"CBM_PBE0":2.153,"Eg_PBE0":0.0,"IsGap":0,"e":-34.138,"e_rel":2.004},{"full_name":"Hf2NI2_ABA_HMX","name":"Hf2NI2","n":1,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.44,"d":7.035,"VBM_PBE":1.9,"CBM_PBE":1.9,"Eg_PBE":0.0,"VBM_PBE0":2.047,"CBM_PBE0":2.047,"Eg_PBE0":0.0,"IsGap":0,"e":-34.365,"e_rel":1.777},{"full_name":"Hf2NI2_ABA_HX","name":"Hf2NI2","n":1,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.445,"d":7.002,"VBM_PBE":-0.497,"CBM_PBE":-0.497,"Eg_PBE":0.0,"VBM_PBE0":-0.135,"CBM_PBE0":-0.135,"Eg_PBE0":0.0,"IsGap":0,"e":-34.555,"e_rel":1.587},{"full_name":"Mo2NI2_ABC_HM","name":"Mo2NI2","n":1,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.548,"d":5.968,"VBM_PBE":0.77,"CBM_PBE":0.77,"Eg_PBE":0.0,"VBM_PBE0":0.458,"CBM_PBE0":1.158,"Eg_PBE0":0.7,"IsGap":1,"e":-32.617,"e_rel":0.0},{"full_name":"Mo2NI2_ABC_HMX","name":"Mo2NI2","n":1,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.559,"d":6.04,"VBM_PBE":1.156,"CBM_PBE":1.156,"Eg_PBE":0.0,"VBM_PBE0":1.116,"CBM_PBE0":1.616,"Eg_PBE0":0.5,"IsGap":1,"e":-32.211,"e_rel":0.406},{"full_name":"Mo2NI2_ABC_HX","name":"Mo2NI2","n":1,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.538,"d":6.213,"VBM_PBE":0.449,"CBM_PBE":0.449,"Eg_PBE":0.0,"VBM_PBE0":0.347,"CBM_PBE0":0.347,"Eg_PBE0":0.0,"IsGap":0,"e":-31.803,"e_rel":0.813},{"full_name":"Mo2NI2_ABA_H","name":"Mo2NI2","n":1,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.33,"d":6.66,"VBM_PBE":-0.257,"CBM_PBE":-0.257,"Eg_PBE":0.0,"VBM_PBE0":-0.485,"CBM_PBE0":-0.485,"Eg_PBE0":0.0,"IsGap":0,"e":-31.266,"e_rel":1.35},{"full_name":"Mo2NI2_ABA_HMX","name":"Mo2NI2","n":1,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.309,"d":6.726,"VBM_PBE":0.597,"CBM_PBE":0.597,"Eg_PBE":0.0,"VBM_PBE0":0.576,"CBM_PBE0":0.576,"Eg_PBE0":0.0,"IsGap":0,"e":-31.316,"e_rel":1.3},{"full_name":"Mo2NI2_ABA_HX","name":"Mo2NI2","n":1,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.314,"d":6.693,"VBM_PBE":0.477,"CBM_PBE":0.477,"Eg_PBE":0.0,"VBM_PBE0":0.282,"CBM_PBE0":0.282,"Eg_PBE0":0.0,"IsGap":0,"e":-31.255,"e_rel":1.362},{"full_name":"Nb2NI2_ABC_HM","name":"Nb2NI2","n":1,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.578,"d":6.151,"VBM_PBE":-0.271,"CBM_PBE":-0.271,"Eg_PBE":0.0,"VBM_PBE0":-0.153,"CBM_PBE0":-0.153,"Eg_PBE0":0.0,"IsGap":0,"e":-34.087,"e_rel":0.0},{"full_name":"Nb2NI2_ABC_HMX","name":"Nb2NI2","n":1,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.57,"d":6.272,"VBM_PBE":-0.268,"CBM_PBE":-0.268,"Eg_PBE":0.0,"VBM_PBE0":-0.332,"CBM_PBE0":-0.332,"Eg_PBE0":0.0,"IsGap":0,"e":-33.67,"e_rel":0.417},{"full_name":"Nb2NI2_ABC_HX","name":"Nb2NI2","n":1,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.388,"d":6.67,"VBM_PBE":-0.071,"CBM_PBE":-0.071,"Eg_PBE":0.0,"VBM_PBE0":-0.08,"CBM_PBE0":-0.08,"Eg_PBE0":0.0,"IsGap":0,"e":-32.961,"e_rel":1.126},{"full_name":"Nb2NI2_ABA_H","name":"Nb2NI2","n":1,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.35,"d":6.924,"VBM_PBE":-0.201,"CBM_PBE":-0.201,"Eg_PBE":0.0,"VBM_PBE0":-0.241,"CBM_PBE0":-0.241,"Eg_PBE0":0.0,"IsGap":0,"e":-32.29,"e_rel":1.797},{"full_name":"Nb2NI2_ABA_HMX","name":"Nb2NI2","n":1,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.34,"d":6.901,"VBM_PBE":1.884,"CBM_PBE":1.884,"Eg_PBE":0.0,"VBM_PBE0":1.972,"CBM_PBE0":1.972,"Eg_PBE0":0.0,"IsGap":0,"e":-32.452,"e_rel":1.634},{"full_name":"Nb2NI2_ABA_HX","name":"Nb2NI2","n":1,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.341,"d":6.888,"VBM_PBE":1.902,"CBM_PBE":1.902,"Eg_PBE":0.0,"VBM_PBE0":2.611,"CBM_PBE0":2.631,"Eg_PBE0":0.02,"IsGap":1,"e":-32.576,"e_rel":1.51},{"full_name":"Sc2NI2_ABC_HM","name":"Sc2NI2","n":1,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.591,"d":6.404,"VBM_PBE":-0.475,"CBM_PBE":-0.475,"Eg_PBE":0.0,"VBM_PBE0":-0.247,"CBM_PBE0":-0.247,"Eg_PBE0":0.0,"IsGap":0,"e":-30.519,"e_rel":0.0},{"full_name":"Sc2NI2_ABC_HMX","name":"Sc2NI2","n":1,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.589,"d":6.423,"VBM_PBE":0.619,"CBM_PBE":0.619,"Eg_PBE":0.0,"VBM_PBE0":0.95,"CBM_PBE0":0.95,"Eg_PBE0":0.0,"IsGap":0,"e":-30.326,"e_rel":0.192},{"full_name":"Sc2NI2_ABC_HX","name":"Sc2NI2","n":1,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.549,"d":6.559,"VBM_PBE":-1.689,"CBM_PBE":-1.689,"Eg_PBE":0.0,"VBM_PBE0":-1.422,"CBM_PBE0":-1.422,"Eg_PBE0":0.0,"IsGap":0,"e":-30.062,"e_rel":0.457},{"full_name":"Sc2NI2_ABA_H","name":"Sc2NI2","n":1,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.597,"d":6.649,"VBM_PBE":-0.965,"CBM_PBE":-0.965,"Eg_PBE":0.0,"VBM_PBE0":-1.426,"CBM_PBE0":-0.166,"Eg_PBE0":1.26,"IsGap":1,"e":-29.215,"e_rel":1.304},{"full_name":"Sc2NI2_ABA_HMX","name":"Sc2NI2","n":1,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.567,"d":6.755,"VBM_PBE":-0.036,"CBM_PBE":-0.036,"Eg_PBE":0.0,"VBM_PBE0":-0.352,"CBM_PBE0":0.788,"Eg_PBE0":1.14,"IsGap":1,"e":-29.025,"e_rel":1.494},{"full_name":"Sc2NI2_ABA_HX","name":"Sc2NI2","n":1,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.541,"d":6.849,"VBM_PBE":-0.062,"CBM_PBE":-0.062,"Eg_PBE":0.0,"VBM_PBE0":-0.342,"CBM_PBE0":0.594,"Eg_PBE0":0.936,"IsGap":1,"e":-28.771,"e_rel":1.748},{"full_name":"Ta2NI2_ABC_HM","name":"Ta2NI2","n":1,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.564,"d":6.123,"VBM_PBE":-0.056,"CBM_PBE":-0.056,"Eg_PBE":0.0,"VBM_PBE0":0.081,"CBM_PBE0":0.081,"Eg_PBE0":0.0,"IsGap":0,"e":-36.666,"e_rel":0.0},{"full_name":"Ta2NI2_ABC_HMX","name":"Ta2NI2","n":1,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.561,"d":6.243,"VBM_PBE":1.244,"CBM_PBE":1.244,"Eg_PBE":0.0,"VBM_PBE0":1.1,"CBM_PBE0":1.364,"Eg_PBE0":0.264,"IsGap":1,"e":-36.382,"e_rel":0.284},{"full_name":"Ta2NI2_ABC_HX","name":"Ta2NI2","n":1,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.347,"d":6.723,"VBM_PBE":0.088,"CBM_PBE":0.088,"Eg_PBE":0.0,"VBM_PBE0":0.088,"CBM_PBE0":0.088,"Eg_PBE0":0.0,"IsGap":0,"e":-35.711,"e_rel":0.954},{"full_name":"Ta2NI2_ABA_H","name":"Ta2NI2","n":1,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.315,"d":6.949,"VBM_PBE":0.147,"CBM_PBE":0.147,"Eg_PBE":0.0,"VBM_PBE0":0.127,"CBM_PBE0":0.127,"Eg_PBE0":0.0,"IsGap":0,"e":-34.963,"e_rel":1.703},{"full_name":"Ta2NI2_ABA_HMX","name":"Ta2NI2","n":1,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.301,"d":6.958,"VBM_PBE":0.411,"CBM_PBE":0.411,"Eg_PBE":0.0,"VBM_PBE0":0.512,"CBM_PBE0":0.512,"Eg_PBE0":0.0,"IsGap":0,"e":-35.241,"e_rel":1.425},{"full_name":"Ta2NI2_ABA_HX","name":"Ta2NI2","n":1,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.31,"d":6.917,"VBM_PBE":1.167,"CBM_PBE":1.167,"Eg_PBE":0.0,"VBM_PBE0":1.451,"CBM_PBE0":1.451,"Eg_PBE0":0.0,"IsGap":0,"e":-35.472,"e_rel":1.194},{"full_name":"Ti2NI2_ABC_HM","name":"Ti2NI2","n":1,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.459,"d":5.969,"VBM_PBE":-0.488,"CBM_PBE":-0.488,"Eg_PBE":0.0,"VBM_PBE0":-0.942,"CBM_PBE0":-0.29,"Eg_PBE0":0.652,"IsGap":1,"e":-31.815,"e_rel":0.0},{"full_name":"Ti2NI2_ABC_HMX","name":"Ti2NI2","n":1,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.428,"d":6.102,"VBM_PBE":0.59,"CBM_PBE":0.59,"Eg_PBE":0.0,"VBM_PBE0":0.752,"CBM_PBE0":0.828,"Eg_PBE0":0.076,"IsGap":1,"e":-31.487,"e_rel":0.328},{"full_name":"Ti2NI2_ABC_HX","name":"Ti2NI2","n":1,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.4,"d":6.236,"VBM_PBE":0.414,"CBM_PBE":0.414,"Eg_PBE":0.0,"VBM_PBE0":0.417,"CBM_PBE0":0.417,"Eg_PBE0":0.0,"IsGap":0,"e":-31.22,"e_rel":0.595},{"full_name":"Ti2NI2_ABA_H","name":"Ti2NI2","n":1,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.46,"d":6.33,"VBM_PBE":-0.764,"CBM_PBE":-0.764,"Eg_PBE":0.0,"VBM_PBE0":-0.956,"CBM_PBE0":-0.956,"Eg_PBE0":0.0,"IsGap":0,"e":-30.156,"e_rel":1.659},{"full_name":"Ti2NI2_ABA_HMX","name":"Ti2NI2","n":1,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.412,"d":6.432,"VBM_PBE":1.757,"CBM_PBE":1.757,"Eg_PBE":0.0,"VBM_PBE0":1.678,"CBM_PBE0":2.268,"Eg_PBE0":0.59,"IsGap":1,"e":-29.979,"e_rel":1.836},{"full_name":"Ti2NI2_ABA_HX","name":"Ti2NI2","n":1,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.34,"d":6.527,"VBM_PBE":0.977,"CBM_PBE":0.977,"Eg_PBE":0.0,"VBM_PBE0":1.22,"CBM_PBE0":1.554,"Eg_PBE0":0.334,"IsGap":1,"e":-29.732,"e_rel":2.082},{"full_name":"V2NI2_ABC_HM","name":"V2NI2","n":1,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.415,"d":5.69,"VBM_PBE":-1.112,"CBM_PBE":-1.112,"Eg_PBE":0.0,"VBM_PBE0":-2.04,"CBM_PBE0":-1.238,"Eg_PBE0":0.802,"IsGap":1,"e":-31.6,"e_rel":0.0},{"full_name":"V2NI2_ABC_HMX","name":"V2NI2","n":1,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.371,"d":5.979,"VBM_PBE":0.122,"CBM_PBE":0.122,"Eg_PBE":0.0,"VBM_PBE0":-0.61,"CBM_PBE0":-0.61,"Eg_PBE0":0.0,"IsGap":0,"e":-31.171,"e_rel":0.429},{"full_name":"V2NI2_ABC_HX","name":"V2NI2","n":1,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.342,"d":6.195,"VBM_PBE":0.061,"CBM_PBE":0.061,"Eg_PBE":0.0,"VBM_PBE0":-0.22,"CBM_PBE0":-0.22,"Eg_PBE0":0.0,"IsGap":0,"e":-30.719,"e_rel":0.881},{"full_name":"V2NI2_ABA_H","name":"V2NI2","n":1,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.449,"d":5.986,"VBM_PBE":-0.514,"CBM_PBE":-0.514,"Eg_PBE":0.0,"VBM_PBE0":-1.066,"CBM_PBE0":-0.664,"Eg_PBE0":0.402,"IsGap":1,"e":-30.28,"e_rel":1.319},{"full_name":"V2NI2_ABA_HMX","name":"V2NI2","n":1,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.385,"d":6.204,"VBM_PBE":1.529,"CBM_PBE":1.529,"Eg_PBE":0.0,"VBM_PBE0":1.0,"CBM_PBE0":1.0,"Eg_PBE0":0.0,"IsGap":0,"e":-29.9,"e_rel":1.699},{"full_name":"V2NI2_ABA_HX","name":"V2NI2","n":1,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.25,"d":6.374,"VBM_PBE":-0.237,"CBM_PBE":-0.237,"Eg_PBE":0.0,"VBM_PBE0":-0.152,"CBM_PBE0":-0.152,"Eg_PBE0":0.0,"IsGap":0,"e":-29.743,"e_rel":1.856},{"full_name":"W2NI2_ABC_HM","name":"W2NI2","n":1,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.59,"d":5.969,"VBM_PBE":1.326,"CBM_PBE":1.326,"Eg_PBE":0.0,"VBM_PBE0":0.956,"CBM_PBE0":1.61,"Eg_PBE0":0.654,"IsGap":1,"e":-35.31,"e_rel":0.0},{"full_name":"W2NI2_ABC_HMX","name":"W2NI2","n":1,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.576,"d":6.067,"VBM_PBE":0.272,"CBM_PBE":0.282,"Eg_PBE":0.01,"VBM_PBE0":-0.284,"CBM_PBE0":0.86,"Eg_PBE0":1.144,"IsGap":1,"e":-35.016,"e_rel":0.294},{"full_name":"W2NI2_ABC_HX","name":"W2NI2","n":1,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.552,"d":6.264,"VBM_PBE":-2.084,"CBM_PBE":-2.084,"Eg_PBE":0.0,"VBM_PBE0":-2.296,"CBM_PBE0":-1.954,"Eg_PBE0":0.342,"IsGap":1,"e":-34.729,"e_rel":0.581},{"full_name":"W2NI2_ABA_H","name":"W2NI2","n":1,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.276,"d":6.724,"VBM_PBE":2.629,"CBM_PBE":2.629,"Eg_PBE":0.0,"VBM_PBE0":2.67,"CBM_PBE0":2.67,"Eg_PBE0":0.0,"IsGap":0,"e":-35.229,"e_rel":0.081},{"full_name":"W2NI2_ABA_HMX","name":"W2NI2","n":1,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.268,"d":6.765,"VBM_PBE":1.681,"CBM_PBE":1.681,"Eg_PBE":0.0,"VBM_PBE0":1.698,"CBM_PBE0":1.698,"Eg_PBE0":0.0,"IsGap":0,"e":-35.329,"e_rel":-0.019},{"full_name":"W2NI2_ABA_HX","name":"W2NI2","n":1,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.274,"d":6.766,"VBM_PBE":2.916,"CBM_PBE":2.916,"Eg_PBE":0.0,"VBM_PBE0":2.95,"CBM_PBE0":2.95,"Eg_PBE0":0.0,"IsGap":0,"e":-35.347,"e_rel":-0.037},{"full_name":"Y2NI2_ABC_HM","name":"Y2NI2","n":1,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.793,"d":6.86,"VBM_PBE":-0.771,"CBM_PBE":-0.771,"Eg_PBE":0.0,"VBM_PBE0":-0.6,"CBM_PBE0":-0.6,"Eg_PBE0":0.0,"IsGap":0,"e":-31.263,"e_rel":0.0},{"full_name":"Y2NI2_ABC_HMX","name":"Y2NI2","n":1,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.74,"d":7.042,"VBM_PBE":-0.73,"CBM_PBE":-0.73,"Eg_PBE":0.0,"VBM_PBE0":-0.45,"CBM_PBE0":-0.45,"Eg_PBE0":0.0,"IsGap":0,"e":-31.113,"e_rel":0.151},{"full_name":"Y2NI2_ABC_HX","name":"Y2NI2","n":1,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.748,"d":7.02,"VBM_PBE":-1.086,"CBM_PBE":-1.086,"Eg_PBE":0.0,"VBM_PBE0":-0.779,"CBM_PBE0":-0.779,"Eg_PBE0":0.0,"IsGap":0,"e":-30.934,"e_rel":0.329},{"full_name":"Y2NI2_ABA_H","name":"Y2NI2","n":1,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.729,"d":7.267,"VBM_PBE":-1.152,"CBM_PBE":-1.152,"Eg_PBE":0.0,"VBM_PBE0":-0.792,"CBM_PBE0":-0.792,"Eg_PBE0":0.0,"IsGap":0,"e":-29.847,"e_rel":1.416},{"full_name":"Y2NI2_ABA_HMX","name":"Y2NI2","n":1,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.734,"d":7.299,"VBM_PBE":-0.243,"CBM_PBE":-0.243,"Eg_PBE":0.0,"VBM_PBE0":-0.51,"CBM_PBE0":0.4,"Eg_PBE0":0.91,"IsGap":1,"e":-29.769,"e_rel":1.495},{"full_name":"Y2NI2_ABA_HX","name":"Y2NI2","n":1,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.712,"d":7.316,"VBM_PBE":-0.353,"CBM_PBE":-0.353,"Eg_PBE":0.0,"VBM_PBE0":-0.512,"CBM_PBE0":0.17,"Eg_PBE0":0.682,"IsGap":1,"e":-29.569,"e_rel":1.695},{"full_name":"Zr2NI2_ABC_HM","name":"Zr2NI2","n":1,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.622,"d":6.464,"VBM_PBE":0.064,"CBM_PBE":0.064,"Eg_PBE":0.0,"VBM_PBE0":0.123,"CBM_PBE0":0.123,"Eg_PBE0":0.0,"IsGap":0,"e":-33.962,"e_rel":0.0},{"full_name":"Zr2NI2_ABC_HMX","name":"Zr2NI2","n":1,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.606,"d":6.536,"VBM_PBE":1.34,"CBM_PBE":1.34,"Eg_PBE":0.0,"VBM_PBE0":1.542,"CBM_PBE0":1.542,"Eg_PBE0":0.0,"IsGap":0,"e":-33.676,"e_rel":0.285},{"full_name":"Zr2NI2_ABC_HX","name":"Zr2NI2","n":1,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.559,"d":6.706,"VBM_PBE":0.125,"CBM_PBE":0.125,"Eg_PBE":0.0,"VBM_PBE0":0.113,"CBM_PBE0":0.113,"Eg_PBE0":0.0,"IsGap":0,"e":-33.5,"e_rel":0.462},{"full_name":"Zr2NI2_ABA_H","name":"Zr2NI2","n":1,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.468,"d":7.142,"VBM_PBE":-0.015,"CBM_PBE":-0.015,"Eg_PBE":0.0,"VBM_PBE0":0.069,"CBM_PBE0":0.069,"Eg_PBE0":0.0,"IsGap":0,"e":-31.974,"e_rel":1.988},{"full_name":"Zr2NI2_ABA_HMX","name":"Zr2NI2","n":1,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.485,"d":7.077,"VBM_PBE":1.594,"CBM_PBE":1.594,"Eg_PBE":0.0,"VBM_PBE0":1.84,"CBM_PBE0":2.094,"Eg_PBE0":0.254,"IsGap":1,"e":-32.185,"e_rel":1.777},{"full_name":"Zr2NI2_ABA_HX","name":"Zr2NI2","n":1,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.492,"d":7.047,"VBM_PBE":-0.109,"CBM_PBE":-0.109,"Eg_PBE":0.0,"VBM_PBE0":0.326,"CBM_PBE0":0.326,"Eg_PBE0":0.0,"IsGap":0,"e":-32.326,"e_rel":1.635},{"full_name":"Cr2CN2H2_ABC_HM","name":"Cr2CN2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.839,"d":6.615,"VBM_PBE":-0.521,"CBM_PBE":-0.521,"Eg_PBE":0.0,"VBM_PBE0":-0.908,"CBM_PBE0":-0.908,"Eg_PBE0":0.0,"IsGap":0,"e":-52.659,"e_rel":0.0},{"full_name":"Cr2CN2H2_ABC_HMX","name":"Cr2CN2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.813,"d":6.702,"VBM_PBE":-0.616,"CBM_PBE":-0.412,"Eg_PBE":0.204,"VBM_PBE0":-2.096,"CBM_PBE0":-0.66,"Eg_PBE0":1.436,"IsGap":1,"e":-53.018,"e_rel":-0.358},{"full_name":"Cr2CN2H2_ABC_HX","name":"Cr2CN2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.731,"d":6.848,"VBM_PBE":-0.757,"CBM_PBE":-0.757,"Eg_PBE":0.0,"VBM_PBE0":-1.092,"CBM_PBE0":-0.416,"Eg_PBE0":0.676,"IsGap":1,"e":-53.373,"e_rel":-0.714},{"full_name":"Cr2CN2H2_ABA_H","name":"Cr2CN2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.721,"d":6.957,"VBM_PBE":-0.543,"CBM_PBE":-0.543,"Eg_PBE":0.0,"VBM_PBE0":-0.802,"CBM_PBE0":-0.802,"Eg_PBE0":0.0,"IsGap":0,"e":-53.057,"e_rel":-0.398},{"full_name":"Cr2CN2H2_ABA_HMX","name":"Cr2CN2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.715,"d":6.952,"VBM_PBE":-0.708,"CBM_PBE":-0.708,"Eg_PBE":0.0,"VBM_PBE0":-0.887,"CBM_PBE0":-0.887,"Eg_PBE0":0.0,"IsGap":0,"e":-53.313,"e_rel":-0.654},{"full_name":"Cr2CN2H2_ABA_HX","name":"Cr2CN2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.703,"d":6.948,"VBM_PBE":-0.588,"CBM_PBE":-0.588,"Eg_PBE":0.0,"VBM_PBE0":-0.78,"CBM_PBE0":-0.136,"Eg_PBE0":0.644,"IsGap":1,"e":-53.668,"e_rel":-1.009},{"full_name":"Hf2CN2H2_ABC_HM","name":"Hf2CN2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.288,"d":6.949,"VBM_PBE":-1.261,"CBM_PBE":-1.261,"Eg_PBE":0.0,"VBM_PBE0":-1.86,"CBM_PBE0":-0.704,"Eg_PBE0":1.156,"IsGap":1,"e":-58.688,"e_rel":0.0},{"full_name":"Hf2CN2H2_ABC_HMX","name":"Hf2CN2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.264,"d":7.06,"VBM_PBE":-1.812,"CBM_PBE":-1.446,"Eg_PBE":0.366,"VBM_PBE0":-2.599,"CBM_PBE0":-0.884,"Eg_PBE0":1.715,"IsGap":1,"e":-58.184,"e_rel":0.504},{"full_name":"Hf2CN2H2_ABC_HX","name":"Hf2CN2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.232,"d":7.213,"VBM_PBE":-2.386,"CBM_PBE":-1.6,"Eg_PBE":0.786,"VBM_PBE0":-3.221,"CBM_PBE0":-1.062,"Eg_PBE0":2.159,"IsGap":1,"e":-57.592,"e_rel":1.096},{"full_name":"Hf2CN2H2_ABA_H","name":"Hf2CN2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.296,"d":7.068,"VBM_PBE":-0.691,"CBM_PBE":-0.691,"Eg_PBE":0.0,"VBM_PBE0":-1.014,"CBM_PBE0":-0.066,"Eg_PBE0":0.948,"IsGap":1,"e":-57.791,"e_rel":0.897},{"full_name":"Hf2CN2H2_ABA_HMX","name":"Hf2CN2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.267,"d":7.182,"VBM_PBE":-1.124,"CBM_PBE":-0.89,"Eg_PBE":0.234,"VBM_PBE0":-1.78,"CBM_PBE0":-0.174,"Eg_PBE0":1.606,"IsGap":1,"e":-57.318,"e_rel":1.37},{"full_name":"Hf2CN2H2_ABA_HX","name":"Hf2CN2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.231,"d":7.318,"VBM_PBE":-1.632,"CBM_PBE":-0.972,"Eg_PBE":0.66,"VBM_PBE0":-2.332,"CBM_PBE0":-0.26,"Eg_PBE0":2.072,"IsGap":1,"e":-56.838,"e_rel":1.85},{"full_name":"Mo2CN2H2_ABC_HM","name":"Mo2CN2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.953,"d":7.258,"VBM_PBE":-0.502,"CBM_PBE":-0.502,"Eg_PBE":0.0,"VBM_PBE0":-0.54,"CBM_PBE0":-0.54,"Eg_PBE0":0.0,"IsGap":0,"e":-54.838,"e_rel":0.0},{"full_name":"Mo2CN2H2_ABC_HMX","name":"Mo2CN2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.945,"d":7.226,"VBM_PBE":-0.406,"CBM_PBE":-0.406,"Eg_PBE":0.0,"VBM_PBE0":-0.426,"CBM_PBE0":-0.426,"Eg_PBE0":0.0,"IsGap":0,"e":-55.656,"e_rel":-0.818},{"full_name":"Mo2CN2H2_ABC_HX","name":"Mo2CN2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.927,"d":7.238,"VBM_PBE":-0.5,"CBM_PBE":-0.5,"Eg_PBE":0.0,"VBM_PBE0":-0.716,"CBM_PBE0":-0.09,"Eg_PBE0":0.626,"IsGap":1,"e":-56.346,"e_rel":-1.508},{"full_name":"Mo2CN2H2_ABA_H","name":"Mo2CN2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.931,"d":7.344,"VBM_PBE":-0.485,"CBM_PBE":-0.485,"Eg_PBE":0.0,"VBM_PBE0":-0.736,"CBM_PBE0":-0.336,"Eg_PBE0":0.4,"IsGap":1,"e":-55.487,"e_rel":-0.648},{"full_name":"Mo2CN2H2_ABA_HMX","name":"Mo2CN2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.923,"d":7.347,"VBM_PBE":-0.529,"CBM_PBE":-0.529,"Eg_PBE":0.0,"VBM_PBE0":-0.708,"CBM_PBE0":-0.708,"Eg_PBE0":0.0,"IsGap":0,"e":-55.977,"e_rel":-1.139},{"full_name":"Mo2CN2H2_ABA_HX","name":"Mo2CN2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.922,"d":7.308,"VBM_PBE":-0.225,"CBM_PBE":-0.225,"Eg_PBE":0.0,"VBM_PBE0":-0.45,"CBM_PBE0":0.156,"Eg_PBE0":0.606,"IsGap":1,"e":-56.605,"e_rel":-1.767},{"full_name":"Nb2CN2H2_ABC_HM","name":"Nb2CN2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.156,"d":6.956,"VBM_PBE":-0.984,"CBM_PBE":-0.984,"Eg_PBE":0.0,"VBM_PBE0":-0.863,"CBM_PBE0":-0.863,"Eg_PBE0":0.0,"IsGap":0,"e":-56.347,"e_rel":0.0},{"full_name":"Nb2CN2H2_ABC_HMX","name":"Nb2CN2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.137,"d":7.009,"VBM_PBE":-1.352,"CBM_PBE":-1.026,"Eg_PBE":0.326,"VBM_PBE0":-1.826,"CBM_PBE0":-0.572,"Eg_PBE0":1.254,"IsGap":1,"e":-56.404,"e_rel":-0.056},{"full_name":"Nb2CN2H2_ABC_HX","name":"Nb2CN2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.108,"d":7.131,"VBM_PBE":-1.634,"CBM_PBE":-1.4,"Eg_PBE":0.234,"VBM_PBE0":-1.856,"CBM_PBE0":-0.986,"Eg_PBE0":0.87,"IsGap":1,"e":-56.322,"e_rel":0.026},{"full_name":"Nb2CN2H2_ABA_H","name":"Nb2CN2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.152,"d":7.131,"VBM_PBE":-0.956,"CBM_PBE":-0.956,"Eg_PBE":0.0,"VBM_PBE0":-0.972,"CBM_PBE0":-0.374,"Eg_PBE0":0.598,"IsGap":1,"e":-55.435,"e_rel":0.912},{"full_name":"Nb2CN2H2_ABA_HMX","name":"Nb2CN2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.113,"d":7.225,"VBM_PBE":-1.312,"CBM_PBE":-1.312,"Eg_PBE":0.0,"VBM_PBE0":-1.438,"CBM_PBE0":-0.718,"Eg_PBE0":0.72,"IsGap":1,"e":-55.595,"e_rel":0.752},{"full_name":"Nb2CN2H2_ABA_HX","name":"Nb2CN2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.092,"d":7.279,"VBM_PBE":-1.418,"CBM_PBE":-1.418,"Eg_PBE":0.0,"VBM_PBE0":-1.326,"CBM_PBE0":-1.326,"Eg_PBE0":0.0,"IsGap":0,"e":-55.653,"e_rel":0.694},{"full_name":"Sc2CN2H2_ABC_HM","name":"Sc2CN2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.298,"d":7.019,"VBM_PBE":-2.528,"CBM_PBE":-2.528,"Eg_PBE":0.0,"VBM_PBE0":-2.792,"CBM_PBE0":-2.792,"Eg_PBE0":0.0,"IsGap":0,"e":-48.507,"e_rel":0.0},{"full_name":"Sc2CN2H2_ABC_HMX","name":"Sc2CN2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.322,"d":6.981,"VBM_PBE":-2.522,"CBM_PBE":-2.522,"Eg_PBE":0.0,"VBM_PBE0":-2.83,"CBM_PBE0":-2.83,"Eg_PBE0":0.0,"IsGap":0,"e":-48.113,"e_rel":0.394},{"full_name":"Sc2CN2H2_ABC_HX","name":"Sc2CN2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.444,"d":6.273,"VBM_PBE":-1.794,"CBM_PBE":-0.538,"Eg_PBE":1.256,"VBM_PBE0":-2.737,"CBM_PBE0":0.224,"Eg_PBE0":2.961,"IsGap":1,"e":-48.392,"e_rel":0.115},{"full_name":"Sc2CN2H2_ABA_H","name":"Sc2CN2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.27,"d":7.224,"VBM_PBE":-2.47,"CBM_PBE":-2.47,"Eg_PBE":0.0,"VBM_PBE0":-2.231,"CBM_PBE0":-2.231,"Eg_PBE0":0.0,"IsGap":0,"e":-48.244,"e_rel":0.263},{"full_name":"Sc2CN2H2_ABA_HMX","name":"Sc2CN2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.257,"d":7.364,"VBM_PBE":-2.513,"CBM_PBE":-2.513,"Eg_PBE":0.0,"VBM_PBE0":-1.92,"CBM_PBE0":-1.92,"Eg_PBE0":0.0,"IsGap":0,"e":-47.813,"e_rel":0.694},{"full_name":"Sc2CN2H2_ABA_HX","name":"Sc2CN2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.3,"d":7.209,"VBM_PBE":-2.247,"CBM_PBE":-2.247,"Eg_PBE":0.0,"VBM_PBE0":-2.199,"CBM_PBE0":-2.199,"Eg_PBE0":0.0,"IsGap":0,"e":-47.509,"e_rel":0.998},{"full_name":"Ta2CN2H2_ABC_HM","name":"Ta2CN2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.147,"d":6.895,"VBM_PBE":-0.56,"CBM_PBE":-0.56,"Eg_PBE":0.0,"VBM_PBE0":-0.401,"CBM_PBE0":-0.401,"Eg_PBE0":0.0,"IsGap":0,"e":-60.662,"e_rel":0.0},{"full_name":"Ta2CN2H2_ABC_HMX","name":"Ta2CN2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.125,"d":6.964,"VBM_PBE":-1.038,"CBM_PBE":-0.448,"Eg_PBE":0.59,"VBM_PBE0":-1.276,"CBM_PBE0":0.07,"Eg_PBE0":1.346,"IsGap":1,"e":-60.712,"e_rel":-0.05},{"full_name":"Ta2CN2H2_ABC_HX","name":"Ta2CN2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.086,"d":7.107,"VBM_PBE":-1.23,"CBM_PBE":-0.934,"Eg_PBE":0.296,"VBM_PBE0":-1.384,"CBM_PBE0":-0.492,"Eg_PBE0":0.892,"IsGap":1,"e":-60.565,"e_rel":0.096},{"full_name":"Ta2CN2H2_ABA_H","name":"Ta2CN2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.131,"d":7.1,"VBM_PBE":-0.508,"CBM_PBE":-0.508,"Eg_PBE":0.0,"VBM_PBE0":-0.19,"CBM_PBE0":-0.19,"Eg_PBE0":0.0,"IsGap":0,"e":-59.713,"e_rel":0.948},{"full_name":"Ta2CN2H2_ABA_HMX","name":"Ta2CN2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.099,"d":7.191,"VBM_PBE":-0.762,"CBM_PBE":-0.762,"Eg_PBE":0.0,"VBM_PBE0":-0.59,"CBM_PBE0":-0.534,"Eg_PBE0":0.056,"IsGap":1,"e":-59.816,"e_rel":0.846},{"full_name":"Ta2CN2H2_ABA_HX","name":"Ta2CN2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.07,"d":7.281,"VBM_PBE":-1.209,"CBM_PBE":-1.209,"Eg_PBE":0.0,"VBM_PBE0":-1.164,"CBM_PBE0":-1.164,"Eg_PBE0":0.0,"IsGap":0,"e":-59.796,"e_rel":0.866},{"full_name":"Ti2CN2H2_ABC_HM","name":"Ti2CN2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.063,"d":6.715,"VBM_PBE":-1.293,"CBM_PBE":-1.293,"Eg_PBE":0.0,"VBM_PBE0":-1.13,"CBM_PBE0":-0.862,"Eg_PBE0":0.268,"IsGap":1,"e":-53.384,"e_rel":0.0},{"full_name":"Ti2CN2H2_ABC_HMX","name":"Ti2CN2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.046,"d":6.81,"VBM_PBE":-1.574,"CBM_PBE":-1.54,"Eg_PBE":0.034,"VBM_PBE0":-2.286,"CBM_PBE0":-0.87,"Eg_PBE0":1.416,"IsGap":1,"e":-52.931,"e_rel":0.453},{"full_name":"Ti2CN2H2_ABC_HX","name":"Ti2CN2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.019,"d":6.942,"VBM_PBE":-2.176,"CBM_PBE":-1.616,"Eg_PBE":0.56,"VBM_PBE0":-3.005,"CBM_PBE0":-0.952,"Eg_PBE0":2.053,"IsGap":1,"e":-52.401,"e_rel":0.983},{"full_name":"Ti2CN2H2_ABA_H","name":"Ti2CN2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.056,"d":6.855,"VBM_PBE":-0.925,"CBM_PBE":-0.925,"Eg_PBE":0.0,"VBM_PBE0":-0.452,"CBM_PBE0":-0.384,"Eg_PBE0":0.068,"IsGap":1,"e":-52.668,"e_rel":0.716},{"full_name":"Ti2CN2H2_ABA_HMX","name":"Ti2CN2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.041,"d":6.938,"VBM_PBE":-1.067,"CBM_PBE":-1.067,"Eg_PBE":0.0,"VBM_PBE0":-1.606,"CBM_PBE0":-0.252,"Eg_PBE0":1.354,"IsGap":1,"e":-52.286,"e_rel":1.099},{"full_name":"Ti2CN2H2_ABA_HX","name":"Ti2CN2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.023,"d":7.037,"VBM_PBE":-1.626,"CBM_PBE":-1.116,"Eg_PBE":0.51,"VBM_PBE0":-2.326,"CBM_PBE0":-0.27,"Eg_PBE0":2.056,"IsGap":1,"e":-51.9,"e_rel":1.484},{"full_name":"V2CN2H2_ABC_HM","name":"V2CN2H2","n":1,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.9,"d":6.659,"VBM_PBE":-0.772,"CBM_PBE":-0.772,"Eg_PBE":0.0,"VBM_PBE0":-0.579,"CBM_PBE0":-0.579,"Eg_PBE0":0.0,"IsGap":0,"e":-53.953,"e_rel":0.0},{"full_name":"V2CN2H2_ABC_HMX","name":"V2CN2H2","n":1,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.881,"d":6.732,"VBM_PBE":-1.051,"CBM_PBE":-1.051,"Eg_PBE":0.0,"VBM_PBE0":-1.75,"CBM_PBE0":-0.772,"Eg_PBE0":0.978,"IsGap":1,"e":-53.883,"e_rel":0.07},{"full_name":"V2CN2H2_ABC_HX","name":"V2CN2H2","n":1,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.853,"d":6.827,"VBM_PBE":-1.312,"CBM_PBE":-1.312,"Eg_PBE":0.0,"VBM_PBE0":-1.201,"CBM_PBE0":-1.201,"Eg_PBE0":0.0,"IsGap":0,"e":-53.761,"e_rel":0.192},{"full_name":"V2CN2H2_ABA_H","name":"V2CN2H2","n":1,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.86,"d":6.926,"VBM_PBE":-1.141,"CBM_PBE":-1.141,"Eg_PBE":0.0,"VBM_PBE0":-0.799,"CBM_PBE0":-0.799,"Eg_PBE0":0.0,"IsGap":0,"e":-53.366,"e_rel":0.587},{"full_name":"V2CN2H2_ABA_HMX","name":"V2CN2H2","n":1,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.852,"d":6.94,"VBM_PBE":-0.928,"CBM_PBE":-0.928,"Eg_PBE":0.0,"VBM_PBE0":-1.186,"CBM_PBE0":-0.15,"Eg_PBE0":1.036,"IsGap":1,"e":-53.393,"e_rel":0.56},{"full_name":"V2CN2H2_ABA_HX","name":"V2CN2H2","n":1,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.822,"d":7.024,"VBM_PBE":-1.397,"CBM_PBE":-1.397,"Eg_PBE":0.0,"VBM_PBE0":-0.872,"CBM_PBE0":-0.414,"Eg_PBE0":0.458,"IsGap":1,"e":-53.317,"e_rel":0.636},{"full_name":"W2CN2H2_ABC_HM","name":"W2CN2H2","n":1,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.949,"d":7.306,"VBM_PBE":-0.381,"CBM_PBE":-0.381,"Eg_PBE":0.0,"VBM_PBE0":-0.347,"CBM_PBE0":-0.347,"Eg_PBE0":0.0,"IsGap":0,"e":-58.873,"e_rel":0.0},{"full_name":"W2CN2H2_ABC_HMX","name":"W2CN2H2","n":1,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.946,"d":7.268,"VBM_PBE":-0.187,"CBM_PBE":-0.187,"Eg_PBE":0.0,"VBM_PBE0":-0.144,"CBM_PBE0":-0.144,"Eg_PBE0":0.0,"IsGap":0,"e":-59.788,"e_rel":-0.916},{"full_name":"W2CN2H2_ABC_HX","name":"W2CN2H2","n":1,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.929,"d":7.283,"VBM_PBE":-0.113,"CBM_PBE":-0.113,"Eg_PBE":0.0,"VBM_PBE0":-0.274,"CBM_PBE0":0.35,"Eg_PBE0":0.624,"IsGap":1,"e":-60.635,"e_rel":-1.762},{"full_name":"W2CN2H2_ABA_H","name":"W2CN2H2","n":1,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.936,"d":7.368,"VBM_PBE":0.034,"CBM_PBE":0.034,"Eg_PBE":0.0,"VBM_PBE0":-0.646,"CBM_PBE0":-0.18,"Eg_PBE0":0.466,"IsGap":1,"e":-59.802,"e_rel":-0.929},{"full_name":"W2CN2H2_ABA_HMX","name":"W2CN2H2","n":1,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.931,"d":7.364,"VBM_PBE":-0.273,"CBM_PBE":-0.273,"Eg_PBE":0.0,"VBM_PBE0":-0.217,"CBM_PBE0":-0.217,"Eg_PBE0":0.0,"IsGap":0,"e":-60.353,"e_rel":-1.48},{"full_name":"W2CN2H2_ABA_HX","name":"W2CN2H2","n":1,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.929,"d":7.328,"VBM_PBE":0.154,"CBM_PBE":0.154,"Eg_PBE":0.0,"VBM_PBE0":-0.038,"CBM_PBE0":0.58,"Eg_PBE0":0.618,"IsGap":1,"e":-61.098,"e_rel":-2.225},{"full_name":"Y2CN2H2_ABC_HM","name":"Y2CN2H2","n":1,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.613,"d":7.21,"VBM_PBE":-2.55,"CBM_PBE":-2.55,"Eg_PBE":0.0,"VBM_PBE0":-2.885,"CBM_PBE0":-2.885,"Eg_PBE0":0.0,"IsGap":0,"e":-48.393,"e_rel":0.0},{"full_name":"Y2CN2H2_ABC_HMX","name":"Y2CN2H2","n":1,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.595,"d":7.336,"VBM_PBE":-2.584,"CBM_PBE":-2.584,"Eg_PBE":0.0,"VBM_PBE0":-2.754,"CBM_PBE0":-2.754,"Eg_PBE0":0.0,"IsGap":0,"e":-48.082,"e_rel":0.311},{"full_name":"Y2CN2H2_ABC_HX","name":"Y2CN2H2","n":1,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.732,"d":6.566,"VBM_PBE":-2.03,"CBM_PBE":-0.93,"Eg_PBE":1.1,"VBM_PBE0":-3.043,"CBM_PBE0":-0.128,"Eg_PBE0":2.915,"IsGap":1,"e":-48.097,"e_rel":0.296},{"full_name":"Y2CN2H2_ABA_H","name":"Y2CN2H2","n":1,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.612,"d":7.387,"VBM_PBE":-2.204,"CBM_PBE":-2.204,"Eg_PBE":0.0,"VBM_PBE0":-2.183,"CBM_PBE0":-2.183,"Eg_PBE0":0.0,"IsGap":0,"e":-48.066,"e_rel":0.327},{"full_name":"Y2CN2H2_ABA_HMX","name":"Y2CN2H2","n":1,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.594,"d":7.448,"VBM_PBE":-2.225,"CBM_PBE":-2.225,"Eg_PBE":0.0,"VBM_PBE0":-2.253,"CBM_PBE0":-2.253,"Eg_PBE0":0.0,"IsGap":0,"e":-47.798,"e_rel":0.595},{"full_name":"Y2CN2H2_ABA_HX","name":"Y2CN2H2","n":1,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.57,"d":7.554,"VBM_PBE":-2.208,"CBM_PBE":-2.208,"Eg_PBE":0.0,"VBM_PBE0":-2.189,"CBM_PBE0":-2.189,"Eg_PBE0":0.0,"IsGap":0,"e":-47.543,"e_rel":0.85},{"full_name":"Zr2CN2H2_ABC_HM","name":"Zr2CN2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.341,"d":7.025,"VBM_PBE":-1.539,"CBM_PBE":-1.539,"Eg_PBE":0.0,"VBM_PBE0":-2.018,"CBM_PBE0":-1.048,"Eg_PBE0":0.97,"IsGap":1,"e":-55.002,"e_rel":0.0},{"full_name":"Zr2CN2H2_ABC_HMX","name":"Zr2CN2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.318,"d":7.129,"VBM_PBE":-2.048,"CBM_PBE":-1.688,"Eg_PBE":0.36,"VBM_PBE0":-2.819,"CBM_PBE0":-1.148,"Eg_PBE0":1.671,"IsGap":1,"e":-54.58,"e_rel":0.422},{"full_name":"Zr2CN2H2_ABC_HX","name":"Zr2CN2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.284,"d":7.279,"VBM_PBE":-2.535,"CBM_PBE":-1.796,"Eg_PBE":0.739,"VBM_PBE0":-3.439,"CBM_PBE0":-1.272,"Eg_PBE0":2.167,"IsGap":1,"e":-54.073,"e_rel":0.929},{"full_name":"Zr2CN2H2_ABA_H","name":"Zr2CN2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.346,"d":7.151,"VBM_PBE":-0.997,"CBM_PBE":-0.997,"Eg_PBE":0.0,"VBM_PBE0":-1.18,"CBM_PBE0":-0.424,"Eg_PBE0":0.756,"IsGap":1,"e":-54.087,"e_rel":0.915},{"full_name":"Zr2CN2H2_ABA_HMX","name":"Zr2CN2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.32,"d":7.253,"VBM_PBE":-1.388,"CBM_PBE":-1.16,"Eg_PBE":0.228,"VBM_PBE0":-2.018,"CBM_PBE0":-0.468,"Eg_PBE0":1.55,"IsGap":1,"e":-53.732,"e_rel":1.27},{"full_name":"Zr2CN2H2_ABA_HX","name":"Zr2CN2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.283,"d":7.386,"VBM_PBE":-1.842,"CBM_PBE":-1.218,"Eg_PBE":0.624,"VBM_PBE0":-2.589,"CBM_PBE0":-0.524,"Eg_PBE0":2.065,"IsGap":1,"e":-53.363,"e_rel":1.639},{"full_name":"Cr2NN2H2_ABC_HM","name":"Cr2NN2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.854,"d":6.588,"VBM_PBE":-0.679,"CBM_PBE":-0.679,"Eg_PBE":0.0,"VBM_PBE0":-1.828,"CBM_PBE0":-1.49,"Eg_PBE0":0.338,"IsGap":1,"e":-52.865,"e_rel":0.0},{"full_name":"Cr2NN2H2_ABC_HMX","name":"Cr2NN2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.813,"d":6.796,"VBM_PBE":-0.186,"CBM_PBE":-0.186,"Eg_PBE":0.0,"VBM_PBE0":-1.664,"CBM_PBE0":-0.786,"Eg_PBE0":0.878,"IsGap":1,"e":-53.209,"e_rel":-0.344},{"full_name":"Cr2NN2H2_ABC_HX","name":"Cr2NN2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.702,"d":6.903,"VBM_PBE":0.525,"CBM_PBE":0.525,"Eg_PBE":0.0,"VBM_PBE0":0.687,"CBM_PBE0":0.687,"Eg_PBE0":0.0,"IsGap":0,"e":-53.61,"e_rel":-0.745},{"full_name":"Cr2NN2H2_ABA_H","name":"Cr2NN2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.717,"d":6.896,"VBM_PBE":-0.204,"CBM_PBE":-0.204,"Eg_PBE":0.0,"VBM_PBE0":-0.709,"CBM_PBE0":-0.709,"Eg_PBE0":0.0,"IsGap":0,"e":-53.318,"e_rel":-0.453},{"full_name":"Cr2NN2H2_ABA_HMX","name":"Cr2NN2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.702,"d":6.922,"VBM_PBE":-0.049,"CBM_PBE":-0.049,"Eg_PBE":0.0,"VBM_PBE0":-0.946,"CBM_PBE0":0.6,"Eg_PBE0":1.546,"IsGap":1,"e":-53.657,"e_rel":-0.792},{"full_name":"Cr2NN2H2_ABA_HX","name":"Cr2NN2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.695,"d":6.909,"VBM_PBE":0.42,"CBM_PBE":0.42,"Eg_PBE":0.0,"VBM_PBE0":0.455,"CBM_PBE0":0.455,"Eg_PBE0":0.0,"IsGap":0,"e":-53.903,"e_rel":-1.038},{"full_name":"Hf2NN2H2_ABC_HM","name":"Hf2NN2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.242,"d":6.9,"VBM_PBE":-0.629,"CBM_PBE":-0.629,"Eg_PBE":0.0,"VBM_PBE0":-0.508,"CBM_PBE0":-0.508,"Eg_PBE0":0.0,"IsGap":0,"e":-59.601,"e_rel":0.0},{"full_name":"Hf2NN2H2_ABC_HMX","name":"Hf2NN2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.219,"d":7.003,"VBM_PBE":-1.003,"CBM_PBE":-1.003,"Eg_PBE":0.0,"VBM_PBE0":-0.828,"CBM_PBE0":-0.828,"Eg_PBE0":0.0,"IsGap":0,"e":-59.377,"e_rel":0.224},{"full_name":"Hf2NN2H2_ABC_HX","name":"Hf2NN2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.186,"d":7.129,"VBM_PBE":-1.288,"CBM_PBE":-1.288,"Eg_PBE":0.0,"VBM_PBE0":-1.051,"CBM_PBE0":-1.051,"Eg_PBE0":0.0,"IsGap":0,"e":-59.04,"e_rel":0.561},{"full_name":"Hf2NN2H2_ABA_H","name":"Hf2NN2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.248,"d":7.019,"VBM_PBE":-0.529,"CBM_PBE":-0.529,"Eg_PBE":0.0,"VBM_PBE0":-0.204,"CBM_PBE0":-0.204,"Eg_PBE0":0.0,"IsGap":0,"e":-58.769,"e_rel":0.832},{"full_name":"Hf2NN2H2_ABA_HMX","name":"Hf2NN2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.21,"d":7.162,"VBM_PBE":-0.706,"CBM_PBE":-0.706,"Eg_PBE":0.0,"VBM_PBE0":-0.752,"CBM_PBE0":-0.224,"Eg_PBE0":0.528,"IsGap":1,"e":-58.546,"e_rel":1.055},{"full_name":"Hf2NN2H2_ABA_HX","name":"Hf2NN2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.175,"d":7.27,"VBM_PBE":-0.842,"CBM_PBE":-0.842,"Eg_PBE":0.0,"VBM_PBE0":-0.808,"CBM_PBE0":-0.146,"Eg_PBE0":0.662,"IsGap":1,"e":-58.246,"e_rel":1.355},{"full_name":"Mo2NN2H2_ABC_HM","name":"Mo2NN2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.861,"d":7.538,"VBM_PBE":-0.328,"CBM_PBE":-0.328,"Eg_PBE":0.0,"VBM_PBE0":0.762,"CBM_PBE0":0.762,"Eg_PBE0":0.0,"IsGap":0,"e":-54.74,"e_rel":0.0},{"full_name":"Mo2NN2H2_ABC_HMX","name":"Mo2NN2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.87,"d":7.502,"VBM_PBE":0.051,"CBM_PBE":0.051,"Eg_PBE":0.0,"VBM_PBE0":0.082,"CBM_PBE0":0.082,"Eg_PBE0":0.0,"IsGap":0,"e":-55.478,"e_rel":-0.737},{"full_name":"Mo2NN2H2_ABC_HX","name":"Mo2NN2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.909,"d":7.282,"VBM_PBE":0.89,"CBM_PBE":0.89,"Eg_PBE":0.0,"VBM_PBE0":1.093,"CBM_PBE0":1.093,"Eg_PBE0":0.0,"IsGap":0,"e":-55.895,"e_rel":-1.155},{"full_name":"Mo2NN2H2_ABA_H","name":"Mo2NN2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.881,"d":7.446,"VBM_PBE":-0.083,"CBM_PBE":-0.083,"Eg_PBE":0.0,"VBM_PBE0":-0.013,"CBM_PBE0":-0.013,"Eg_PBE0":0.0,"IsGap":0,"e":-55.401,"e_rel":-0.661},{"full_name":"Mo2NN2H2_ABA_HMX","name":"Mo2NN2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.894,"d":7.4,"VBM_PBE":0.26,"CBM_PBE":0.26,"Eg_PBE":0.0,"VBM_PBE0":0.369,"CBM_PBE0":0.369,"Eg_PBE0":0.0,"IsGap":0,"e":-55.93,"e_rel":-1.19},{"full_name":"Mo2NN2H2_ABA_HX","name":"Mo2NN2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.914,"d":7.289,"VBM_PBE":0.758,"CBM_PBE":0.758,"Eg_PBE":0.0,"VBM_PBE0":1.034,"CBM_PBE0":1.034,"Eg_PBE0":0.0,"IsGap":0,"e":-56.128,"e_rel":-1.388},{"full_name":"Nb2NN2H2_ABC_HM","name":"Nb2NN2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.162,"d":6.829,"VBM_PBE":-0.844,"CBM_PBE":-0.844,"Eg_PBE":0.0,"VBM_PBE0":-0.782,"CBM_PBE0":-0.782,"Eg_PBE0":0.0,"IsGap":0,"e":-56.336,"e_rel":0.0},{"full_name":"Nb2NN2H2_ABC_HMX","name":"Nb2NN2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.064,"d":7.187,"VBM_PBE":-0.862,"CBM_PBE":-0.862,"Eg_PBE":0.0,"VBM_PBE0":-0.708,"CBM_PBE0":-0.336,"Eg_PBE0":0.372,"IsGap":1,"e":-56.418,"e_rel":-0.082},{"full_name":"Nb2NN2H2_ABC_HX","name":"Nb2NN2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.039,"d":7.248,"VBM_PBE":-1.021,"CBM_PBE":-1.021,"Eg_PBE":0.0,"VBM_PBE0":-0.782,"CBM_PBE0":-0.774,"Eg_PBE0":0.008,"IsGap":1,"e":-56.795,"e_rel":-0.459},{"full_name":"Nb2NN2H2_ABA_H","name":"Nb2NN2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.027,"d":7.392,"VBM_PBE":-1.221,"CBM_PBE":-1.221,"Eg_PBE":0.0,"VBM_PBE0":-1.118,"CBM_PBE0":-1.118,"Eg_PBE0":0.0,"IsGap":0,"e":-56.056,"e_rel":0.28},{"full_name":"Nb2NN2H2_ABA_HMX","name":"Nb2NN2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.027,"d":7.375,"VBM_PBE":-1.203,"CBM_PBE":-1.203,"Eg_PBE":0.0,"VBM_PBE0":-1.123,"CBM_PBE0":-1.123,"Eg_PBE0":0.0,"IsGap":0,"e":-56.321,"e_rel":0.014},{"full_name":"Nb2NN2H2_ABA_HX","name":"Nb2NN2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.03,"d":7.339,"VBM_PBE":-1.177,"CBM_PBE":-1.177,"Eg_PBE":0.0,"VBM_PBE0":-0.726,"CBM_PBE0":-0.726,"Eg_PBE0":0.0,"IsGap":0,"e":-56.703,"e_rel":-0.367},{"full_name":"Sc2NN2H2_ABC_HM","name":"Sc2NN2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.218,"d":6.954,"VBM_PBE":-3.06,"CBM_PBE":-3.06,"Eg_PBE":0.0,"VBM_PBE0":-3.464,"CBM_PBE0":-3.464,"Eg_PBE0":0.0,"IsGap":0,"e":-50.676,"e_rel":0.0},{"full_name":"Sc2NN2H2_ABC_HMX","name":"Sc2NN2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.208,"d":7.08,"VBM_PBE":-3.117,"CBM_PBE":-3.117,"Eg_PBE":0.0,"VBM_PBE0":-3.571,"CBM_PBE0":-3.571,"Eg_PBE0":0.0,"IsGap":0,"e":-50.16,"e_rel":0.516},{"full_name":"Sc2NN2H2_ABC_HX","name":"Sc2NN2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.273,"d":6.848,"VBM_PBE":-2.935,"CBM_PBE":-2.671,"Eg_PBE":0.264,"VBM_PBE0":-4.147,"CBM_PBE0":-1.572,"Eg_PBE0":2.575,"IsGap":1,"e":-49.745,"e_rel":0.931},{"full_name":"Sc2NN2H2_ABA_H","name":"Sc2NN2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.223,"d":7.049,"VBM_PBE":-2.986,"CBM_PBE":-2.986,"Eg_PBE":0.0,"VBM_PBE0":-3.534,"CBM_PBE0":-3.534,"Eg_PBE0":0.0,"IsGap":0,"e":-50.245,"e_rel":0.431},{"full_name":"Sc2NN2H2_ABA_HMX","name":"Sc2NN2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.184,"d":7.23,"VBM_PBE":-3.058,"CBM_PBE":-3.058,"Eg_PBE":0.0,"VBM_PBE0":-3.597,"CBM_PBE0":-3.597,"Eg_PBE0":0.0,"IsGap":0,"e":-49.777,"e_rel":0.899},{"full_name":"Sc2NN2H2_ABA_HX","name":"Sc2NN2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.165,"d":7.387,"VBM_PBE":-3.144,"CBM_PBE":-3.144,"Eg_PBE":0.0,"VBM_PBE0":-3.681,"CBM_PBE0":-3.681,"Eg_PBE0":0.0,"IsGap":0,"e":-49.171,"e_rel":1.505},{"full_name":"Ta2NN2H2_ABC_HM","name":"Ta2NN2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.154,"d":6.757,"VBM_PBE":-0.317,"CBM_PBE":-0.317,"Eg_PBE":0.0,"VBM_PBE0":-0.182,"CBM_PBE0":-0.182,"Eg_PBE0":0.0,"IsGap":0,"e":-60.378,"e_rel":0.0},{"full_name":"Ta2NN2H2_ABC_HMX","name":"Ta2NN2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.04,"d":7.182,"VBM_PBE":-0.545,"CBM_PBE":-0.545,"Eg_PBE":0.0,"VBM_PBE0":-0.134,"CBM_PBE0":0.086,"Eg_PBE0":0.22,"IsGap":1,"e":-60.372,"e_rel":0.006},{"full_name":"Ta2NN2H2_ABC_HX","name":"Ta2NN2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.018,"d":7.24,"VBM_PBE":-0.648,"CBM_PBE":-0.648,"Eg_PBE":0.0,"VBM_PBE0":-0.356,"CBM_PBE0":-0.356,"Eg_PBE0":0.0,"IsGap":0,"e":-60.78,"e_rel":-0.402},{"full_name":"Ta2NN2H2_ABA_H","name":"Ta2NN2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.012,"d":7.371,"VBM_PBE":-0.693,"CBM_PBE":-0.693,"Eg_PBE":0.0,"VBM_PBE0":-0.594,"CBM_PBE0":-0.594,"Eg_PBE0":0.0,"IsGap":0,"e":-60.03,"e_rel":0.348},{"full_name":"Ta2NN2H2_ABA_HMX","name":"Ta2NN2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.009,"d":7.356,"VBM_PBE":-0.872,"CBM_PBE":-0.872,"Eg_PBE":0.0,"VBM_PBE0":-0.878,"CBM_PBE0":-0.878,"Eg_PBE0":0.0,"IsGap":0,"e":-60.348,"e_rel":0.03},{"full_name":"Ta2NN2H2_ABA_HX","name":"Ta2NN2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.013,"d":7.317,"VBM_PBE":-0.899,"CBM_PBE":-0.899,"Eg_PBE":0.0,"VBM_PBE0":-0.545,"CBM_PBE0":-0.545,"Eg_PBE0":0.0,"IsGap":0,"e":-60.753,"e_rel":-0.375},{"full_name":"Ti2NN2H2_ABC_HM","name":"Ti2NN2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.015,"d":6.684,"VBM_PBE":-0.887,"CBM_PBE":-0.887,"Eg_PBE":0.0,"VBM_PBE0":-0.69,"CBM_PBE0":-0.69,"Eg_PBE0":0.0,"IsGap":0,"e":-54.529,"e_rel":0.0},{"full_name":"Ti2NN2H2_ABC_HMX","name":"Ti2NN2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.992,"d":6.783,"VBM_PBE":-1.108,"CBM_PBE":-1.108,"Eg_PBE":0.0,"VBM_PBE0":-0.909,"CBM_PBE0":-0.909,"Eg_PBE0":0.0,"IsGap":0,"e":-54.287,"e_rel":0.242},{"full_name":"Ti2NN2H2_ABC_HX","name":"Ti2NN2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.972,"d":6.889,"VBM_PBE":-1.338,"CBM_PBE":-1.338,"Eg_PBE":0.0,"VBM_PBE0":-1.008,"CBM_PBE0":-1.008,"Eg_PBE0":0.0,"IsGap":0,"e":-53.967,"e_rel":0.562},{"full_name":"Ti2NN2H2_ABA_H","name":"Ti2NN2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.018,"d":6.788,"VBM_PBE":-0.969,"CBM_PBE":-0.969,"Eg_PBE":0.0,"VBM_PBE0":-1.218,"CBM_PBE0":-0.29,"Eg_PBE0":0.928,"IsGap":1,"e":-54.005,"e_rel":0.524},{"full_name":"Ti2NN2H2_ABA_HMX","name":"Ti2NN2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.989,"d":6.901,"VBM_PBE":-0.998,"CBM_PBE":-0.998,"Eg_PBE":0.0,"VBM_PBE0":-1.15,"CBM_PBE0":-0.33,"Eg_PBE0":0.82,"IsGap":1,"e":-53.778,"e_rel":0.751},{"full_name":"Ti2NN2H2_ABA_HX","name":"Ti2NN2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.963,"d":6.998,"VBM_PBE":-1.053,"CBM_PBE":-1.053,"Eg_PBE":0.0,"VBM_PBE0":-1.104,"CBM_PBE0":-0.496,"Eg_PBE0":0.608,"IsGap":1,"e":-53.498,"e_rel":1.031},{"full_name":"V2NN2H2_ABC_HM","name":"V2NN2H2","n":1,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.883,"d":6.643,"VBM_PBE":-0.793,"CBM_PBE":-0.793,"Eg_PBE":0.0,"VBM_PBE0":-0.565,"CBM_PBE0":-0.565,"Eg_PBE0":0.0,"IsGap":0,"e":-54.254,"e_rel":0.0},{"full_name":"V2NN2H2_ABC_HMX","name":"V2NN2H2","n":1,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.842,"d":6.788,"VBM_PBE":-0.716,"CBM_PBE":-0.716,"Eg_PBE":0.0,"VBM_PBE0":-1.302,"CBM_PBE0":-0.572,"Eg_PBE0":0.73,"IsGap":1,"e":-54.452,"e_rel":-0.198},{"full_name":"V2NN2H2_ABC_HX","name":"V2NN2H2","n":1,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.806,"d":6.887,"VBM_PBE":-0.826,"CBM_PBE":-0.826,"Eg_PBE":0.0,"VBM_PBE0":-0.74,"CBM_PBE0":0.096,"Eg_PBE0":0.836,"IsGap":1,"e":-54.626,"e_rel":-0.372},{"full_name":"V2NN2H2_ABA_H","name":"V2NN2H2","n":1,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.82,"d":6.911,"VBM_PBE":-0.82,"CBM_PBE":-0.82,"Eg_PBE":0.0,"VBM_PBE0":-0.653,"CBM_PBE0":-0.653,"Eg_PBE0":0.0,"IsGap":0,"e":-54.299,"e_rel":-0.045},{"full_name":"V2NN2H2_ABA_HMX","name":"V2NN2H2","n":1,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.794,"d":6.963,"VBM_PBE":-1.028,"CBM_PBE":-1.028,"Eg_PBE":0.0,"VBM_PBE0":-1.153,"CBM_PBE0":-1.153,"Eg_PBE0":0.0,"IsGap":0,"e":-54.43,"e_rel":-0.176},{"full_name":"V2NN2H2_ABA_HX","name":"V2NN2H2","n":1,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.781,"d":6.98,"VBM_PBE":-1.005,"CBM_PBE":-1.005,"Eg_PBE":0.0,"VBM_PBE0":-0.518,"CBM_PBE0":-0.518,"Eg_PBE0":0.0,"IsGap":0,"e":-54.644,"e_rel":-0.39},{"full_name":"W2NN2H2_ABC_HM","name":"W2NN2H2","n":1,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.853,"d":7.626,"VBM_PBE":-0.329,"CBM_PBE":-0.329,"Eg_PBE":0.0,"VBM_PBE0":-0.325,"CBM_PBE0":-0.325,"Eg_PBE0":0.0,"IsGap":0,"e":-58.588,"e_rel":0.0},{"full_name":"W2NN2H2_ABC_HMX","name":"W2NN2H2","n":1,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.864,"d":7.614,"VBM_PBE":-0.017,"CBM_PBE":-0.017,"Eg_PBE":0.0,"VBM_PBE0":0.101,"CBM_PBE0":0.101,"Eg_PBE0":0.0,"IsGap":0,"e":-59.406,"e_rel":-0.818},{"full_name":"W2NN2H2_ABC_HX","name":"W2NN2H2","n":1,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.91,"d":7.345,"VBM_PBE":0.73,"CBM_PBE":0.73,"Eg_PBE":0.0,"VBM_PBE0":1.077,"CBM_PBE0":1.077,"Eg_PBE0":0.0,"IsGap":0,"e":-59.654,"e_rel":-1.066},{"full_name":"W2NN2H2_ABA_H","name":"W2NN2H2","n":1,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.865,"d":7.56,"VBM_PBE":-0.164,"CBM_PBE":-0.164,"Eg_PBE":0.0,"VBM_PBE0":0.03,"CBM_PBE0":0.03,"Eg_PBE0":0.0,"IsGap":0,"e":-59.277,"e_rel":-0.689},{"full_name":"W2NN2H2_ABA_HMX","name":"W2NN2H2","n":1,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.872,"d":7.55,"VBM_PBE":0.131,"CBM_PBE":0.131,"Eg_PBE":0.0,"VBM_PBE0":0.147,"CBM_PBE0":0.147,"Eg_PBE0":0.0,"IsGap":0,"e":-59.891,"e_rel":-1.303},{"full_name":"W2NN2H2_ABA_HX","name":"W2NN2H2","n":1,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.908,"d":7.366,"VBM_PBE":0.532,"CBM_PBE":0.532,"Eg_PBE":0.0,"VBM_PBE0":0.903,"CBM_PBE0":0.903,"Eg_PBE0":0.0,"IsGap":0,"e":-60.0,"e_rel":-1.412},{"full_name":"Y2NN2H2_ABC_HM","name":"Y2NN2H2","n":1,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.527,"d":7.209,"VBM_PBE":-3.064,"CBM_PBE":-3.064,"Eg_PBE":0.0,"VBM_PBE0":-3.651,"CBM_PBE0":-3.197,"Eg_PBE0":0.454,"IsGap":1,"e":-50.443,"e_rel":0.0},{"full_name":"Y2NN2H2_ABC_HMX","name":"Y2NN2H2","n":1,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.512,"d":7.287,"VBM_PBE":-3.064,"CBM_PBE":-3.064,"Eg_PBE":0.0,"VBM_PBE0":-3.787,"CBM_PBE0":-2.817,"Eg_PBE0":0.97,"IsGap":1,"e":-50.028,"e_rel":0.415},{"full_name":"Y2NN2H2_ABC_HX","name":"Y2NN2H2","n":1,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.543,"d":7.192,"VBM_PBE":-3.217,"CBM_PBE":-2.827,"Eg_PBE":0.39,"VBM_PBE0":-4.451,"CBM_PBE0":-1.722,"Eg_PBE0":2.729,"IsGap":1,"e":-49.722,"e_rel":0.721},{"full_name":"Y2NN2H2_ABA_H","name":"Y2NN2H2","n":1,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.519,"d":7.346,"VBM_PBE":-3.041,"CBM_PBE":-3.041,"Eg_PBE":0.0,"VBM_PBE0":-3.453,"CBM_PBE0":-3.453,"Eg_PBE0":0.0,"IsGap":0,"e":-49.954,"e_rel":0.489},{"full_name":"Y2NN2H2_ABA_HMX","name":"Y2NN2H2","n":1,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.489,"d":7.48,"VBM_PBE":-3.039,"CBM_PBE":-3.039,"Eg_PBE":0.0,"VBM_PBE0":-3.504,"CBM_PBE0":-3.504,"Eg_PBE0":0.0,"IsGap":0,"e":-49.589,"e_rel":0.854},{"full_name":"Y2NN2H2_ABA_HX","name":"Y2NN2H2","n":1,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.439,"d":7.718,"VBM_PBE":-3.105,"CBM_PBE":-3.105,"Eg_PBE":0.0,"VBM_PBE0":-3.617,"CBM_PBE0":-3.617,"Eg_PBE0":0.0,"IsGap":0,"e":-49.123,"e_rel":1.32},{"full_name":"Zr2NN2H2_ABC_HM","name":"Zr2NN2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.292,"d":6.993,"VBM_PBE":-1.053,"CBM_PBE":-1.053,"Eg_PBE":0.0,"VBM_PBE0":-0.961,"CBM_PBE0":-0.961,"Eg_PBE0":0.0,"IsGap":0,"e":-56.037,"e_rel":0.0},{"full_name":"Zr2NN2H2_ABC_HMX","name":"Zr2NN2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.269,"d":7.087,"VBM_PBE":-1.368,"CBM_PBE":-1.368,"Eg_PBE":0.0,"VBM_PBE0":-1.196,"CBM_PBE0":-1.196,"Eg_PBE0":0.0,"IsGap":0,"e":-55.852,"e_rel":0.185},{"full_name":"Zr2NN2H2_ABC_HX","name":"Zr2NN2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.24,"d":7.204,"VBM_PBE":-1.614,"CBM_PBE":-1.614,"Eg_PBE":0.0,"VBM_PBE0":-1.356,"CBM_PBE0":-1.356,"Eg_PBE0":0.0,"IsGap":0,"e":-55.573,"e_rel":0.465},{"full_name":"Zr2NN2H2_ABA_H","name":"Zr2NN2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.296,"d":7.117,"VBM_PBE":-1.013,"CBM_PBE":-1.013,"Eg_PBE":0.0,"VBM_PBE0":-0.683,"CBM_PBE0":-0.683,"Eg_PBE0":0.0,"IsGap":0,"e":-55.262,"e_rel":0.775},{"full_name":"Zr2NN2H2_ABA_HMX","name":"Zr2NN2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.261,"d":7.241,"VBM_PBE":-1.122,"CBM_PBE":-1.122,"Eg_PBE":0.0,"VBM_PBE0":-1.202,"CBM_PBE0":-0.594,"Eg_PBE0":0.608,"IsGap":1,"e":-55.107,"e_rel":0.93},{"full_name":"Zr2NN2H2_ABA_HX","name":"Zr2NN2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.228,"d":7.34,"VBM_PBE":-1.212,"CBM_PBE":-1.212,"Eg_PBE":0.0,"VBM_PBE0":-1.314,"CBM_PBE0":-0.49,"Eg_PBE0":0.824,"IsGap":1,"e":-54.895,"e_rel":1.142},{"full_name":"Cr2CO2_ABC_HM","name":"Cr2CO2","n":1,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.86,"d":4.477,"VBM_PBE":-0.304,"CBM_PBE":-0.304,"Eg_PBE":0.0,"VBM_PBE0":-2.258,"CBM_PBE0":-0.992,"Eg_PBE0":1.266,"IsGap":1,"e":-42.849,"e_rel":0.0},{"full_name":"Cr2CO2_ABC_HMX","name":"Cr2CO2","n":1,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.768,"d":4.646,"VBM_PBE":-0.677,"CBM_PBE":-0.677,"Eg_PBE":0.0,"VBM_PBE0":-1.791,"CBM_PBE0":-1.791,"Eg_PBE0":0.0,"IsGap":0,"e":-42.937,"e_rel":-0.088},{"full_name":"Cr2CO2_ABC_HX","name":"Cr2CO2","n":1,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.668,"d":4.86,"VBM_PBE":-1.404,"CBM_PBE":-1.262,"Eg_PBE":0.142,"VBM_PBE0":-2.438,"CBM_PBE0":-1.724,"Eg_PBE0":0.714,"IsGap":1,"e":-43.058,"e_rel":-0.21},{"full_name":"Cr2CO2_ABA_H","name":"Cr2CO2","n":1,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.698,"d":4.864,"VBM_PBE":-1.266,"CBM_PBE":-1.266,"Eg_PBE":0.0,"VBM_PBE0":-1.47,"CBM_PBE0":-0.904,"Eg_PBE0":0.566,"IsGap":1,"e":-43.132,"e_rel":-0.283},{"full_name":"Cr2CO2_ABA_HMX","name":"Cr2CO2","n":1,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.671,"d":4.899,"VBM_PBE":-0.882,"CBM_PBE":-0.882,"Eg_PBE":0.0,"VBM_PBE0":-1.896,"CBM_PBE0":-0.244,"Eg_PBE0":1.652,"IsGap":1,"e":-43.163,"e_rel":-0.315},{"full_name":"Cr2CO2_ABA_HX","name":"Cr2CO2","n":1,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.65,"d":4.933,"VBM_PBE":-1.111,"CBM_PBE":-1.111,"Eg_PBE":0.0,"VBM_PBE0":-1.842,"CBM_PBE0":-1.186,"Eg_PBE0":0.656,"IsGap":1,"e":-43.443,"e_rel":-0.594},{"full_name":"Hf2CO2_ABC_HM","name":"Hf2CO2","n":1,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.372,"d":4.379,"VBM_PBE":0.508,"CBM_PBE":0.508,"Eg_PBE":0.0,"VBM_PBE0":-0.88,"CBM_PBE0":1.864,"Eg_PBE0":2.744,"IsGap":1,"e":-50.47,"e_rel":0.0},{"full_name":"Hf2CO2_ABC_HMX","name":"Hf2CO2","n":1,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.212,"d":4.828,"VBM_PBE":-1.176,"CBM_PBE":-0.118,"Eg_PBE":1.058,"VBM_PBE0":-2.1,"CBM_PBE0":0.36,"Eg_PBE0":2.46,"IsGap":1,"e":-49.733,"e_rel":0.737},{"full_name":"Hf2CO2_ABC_HX","name":"Hf2CO2","n":1,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.17,"d":5.089,"VBM_PBE":-1.334,"CBM_PBE":-0.728,"Eg_PBE":0.606,"VBM_PBE0":-2.438,"CBM_PBE0":-0.376,"Eg_PBE0":2.062,"IsGap":1,"e":-48.629,"e_rel":1.841},{"full_name":"Hf2CO2_ABA_H","name":"Hf2CO2","n":1,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.258,"d":4.708,"VBM_PBE":0.414,"CBM_PBE":1.08,"Eg_PBE":0.666,"VBM_PBE0":-0.338,"CBM_PBE0":1.73,"Eg_PBE0":2.068,"IsGap":1,"e":-50.094,"e_rel":0.376},{"full_name":"Hf2CO2_ABA_HMX","name":"Hf2CO2","n":1,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.228,"d":4.897,"VBM_PBE":-0.594,"CBM_PBE":0.188,"Eg_PBE":0.782,"VBM_PBE0":-1.422,"CBM_PBE0":0.78,"Eg_PBE0":2.202,"IsGap":1,"e":-49.163,"e_rel":1.307},{"full_name":"Hf2CO2_ABA_HX","name":"Hf2CO2","n":1,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.172,"d":5.157,"VBM_PBE":-1.076,"CBM_PBE":-0.102,"Eg_PBE":0.974,"VBM_PBE0":-1.938,"CBM_PBE0":0.432,"Eg_PBE0":2.37,"IsGap":1,"e":-48.071,"e_rel":2.399},{"full_name":"Mo2CO2_ABC_HM","name":"Mo2CO2","n":1,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.082,"d":4.539,"VBM_PBE":0.508,"CBM_PBE":0.508,"Eg_PBE":0.0,"VBM_PBE0":0.185,"CBM_PBE0":0.185,"Eg_PBE0":0.0,"IsGap":0,"e":-45.03,"e_rel":0.0},{"full_name":"Mo2CO2_ABC_HMX","name":"Mo2CO2","n":1,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.917,"d":5.149,"VBM_PBE":-0.384,"CBM_PBE":-0.384,"Eg_PBE":0.0,"VBM_PBE0":-0.854,"CBM_PBE0":-0.854,"Eg_PBE0":0.0,"IsGap":0,"e":-45.529,"e_rel":-0.499},{"full_name":"Mo2CO2_ABC_HX","name":"Mo2CO2","n":1,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.876,"d":5.217,"VBM_PBE":-0.656,"CBM_PBE":-0.656,"Eg_PBE":0.0,"VBM_PBE0":-1.32,"CBM_PBE0":-0.666,"Eg_PBE0":0.654,"IsGap":1,"e":-46.076,"e_rel":-1.046},{"full_name":"Mo2CO2_ABA_H","name":"Mo2CO2","n":1,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.899,"d":5.26,"VBM_PBE":-0.416,"CBM_PBE":-0.416,"Eg_PBE":0.0,"VBM_PBE0":-1.208,"CBM_PBE0":-0.72,"Eg_PBE0":0.488,"IsGap":1,"e":-45.624,"e_rel":-0.594},{"full_name":"Mo2CO2_ABA_HMX","name":"Mo2CO2","n":1,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.886,"d":5.26,"VBM_PBE":0.002,"CBM_PBE":0.002,"Eg_PBE":0.0,"VBM_PBE0":-0.376,"CBM_PBE0":-0.376,"Eg_PBE0":0.0,"IsGap":0,"e":-45.896,"e_rel":-0.866},{"full_name":"Mo2CO2_ABA_HX","name":"Mo2CO2","n":1,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.87,"d":5.274,"VBM_PBE":-0.094,"CBM_PBE":-0.09,"Eg_PBE":0.004,"VBM_PBE0":-0.64,"CBM_PBE0":0.002,"Eg_PBE0":0.642,"IsGap":1,"e":-46.487,"e_rel":-1.457},{"full_name":"Nb2CO2_ABC_HM","name":"Nb2CO2","n":1,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.132,"d":4.722,"VBM_PBE":-0.324,"CBM_PBE":-0.324,"Eg_PBE":0.0,"VBM_PBE0":-0.574,"CBM_PBE0":-0.574,"Eg_PBE0":0.0,"IsGap":0,"e":-47.099,"e_rel":0.0},{"full_name":"Nb2CO2_ABC_HMX","name":"Nb2CO2","n":1,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.093,"d":4.863,"VBM_PBE":-0.768,"CBM_PBE":-0.768,"Eg_PBE":0.0,"VBM_PBE0":-1.176,"CBM_PBE0":-0.546,"Eg_PBE0":0.63,"IsGap":1,"e":-46.934,"e_rel":0.165},{"full_name":"Nb2CO2_ABC_HX","name":"Nb2CO2","n":1,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.05,"d":5.037,"VBM_PBE":-0.881,"CBM_PBE":-0.881,"Eg_PBE":0.0,"VBM_PBE0":-0.778,"CBM_PBE0":-0.662,"Eg_PBE0":0.116,"IsGap":1,"e":-46.583,"e_rel":0.516},{"full_name":"Nb2CO2_ABA_H","name":"Nb2CO2","n":1,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.163,"d":4.739,"VBM_PBE":-0.45,"CBM_PBE":-0.45,"Eg_PBE":0.0,"VBM_PBE0":-0.928,"CBM_PBE0":-0.37,"Eg_PBE0":0.558,"IsGap":1,"e":-46.481,"e_rel":0.617},{"full_name":"Nb2CO2_ABA_HMX","name":"Nb2CO2","n":1,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.081,"d":5.061,"VBM_PBE":-0.707,"CBM_PBE":-0.707,"Eg_PBE":0.0,"VBM_PBE0":-1.478,"CBM_PBE0":-0.508,"Eg_PBE0":0.97,"IsGap":1,"e":-46.223,"e_rel":0.876},{"full_name":"Nb2CO2_ABA_HX","name":"Nb2CO2","n":1,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.026,"d":5.239,"VBM_PBE":-0.873,"CBM_PBE":-0.873,"Eg_PBE":0.0,"VBM_PBE0":-0.549,"CBM_PBE0":-0.549,"Eg_PBE0":0.0,"IsGap":0,"e":-45.907,"e_rel":1.191},{"full_name":"Sc2CO2_ABC_HM","name":"Sc2CO2","n":1,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.208,"d":4.918,"VBM_PBE":-1.907,"CBM_PBE":-1.907,"Eg_PBE":0.0,"VBM_PBE0":-2.522,"CBM_PBE0":-2.522,"Eg_PBE0":0.0,"IsGap":0,"e":-40.642,"e_rel":0.0},{"full_name":"Sc2CO2_ABC_HMX","name":"Sc2CO2","n":1,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.405,"d":3.892,"VBM_PBE":-0.67,"CBM_PBE":1.33,"Eg_PBE":2.0,"VBM_PBE0":-1.612,"CBM_PBE0":2.174,"Eg_PBE0":3.786,"IsGap":1,"e":-41.246,"e_rel":-0.603},{"full_name":"Sc2CO2_ABC_HX","name":"Sc2CO2","n":1,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.35,"d":4.109,"VBM_PBE":-1.036,"CBM_PBE":1.08,"Eg_PBE":2.116,"VBM_PBE0":-2.036,"CBM_PBE0":1.854,"Eg_PBE0":3.89,"IsGap":1,"e":-41.104,"e_rel":-0.462},{"full_name":"Sc2CO2_ABA_H","name":"Sc2CO2","n":1,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.224,"d":4.987,"VBM_PBE":-1.829,"CBM_PBE":-1.829,"Eg_PBE":0.0,"VBM_PBE0":-2.195,"CBM_PBE0":-2.195,"Eg_PBE0":0.0,"IsGap":0,"e":-40.747,"e_rel":-0.105},{"full_name":"Sc2CO2_ABA_HMX","name":"Sc2CO2","n":1,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.249,"d":4.787,"VBM_PBE":-1.24,"CBM_PBE":-1.24,"Eg_PBE":0.0,"VBM_PBE0":-1.277,"CBM_PBE0":-1.277,"Eg_PBE0":0.0,"IsGap":0,"e":-40.097,"e_rel":0.545},{"full_name":"Sc2CO2_ABA_HX","name":"Sc2CO2","n":1,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.356,"d":4.187,"VBM_PBE":-0.506,"CBM_PBE":1.296,"Eg_PBE":1.802,"VBM_PBE0":-1.444,"CBM_PBE0":2.166,"Eg_PBE0":3.61,"IsGap":1,"e":-40.516,"e_rel":0.126},{"full_name":"Ta2CO2_ABC_HM","name":"Ta2CO2","n":1,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.113,"d":4.7,"VBM_PBE":0.379,"CBM_PBE":0.379,"Eg_PBE":0.0,"VBM_PBE0":0.166,"CBM_PBE0":0.166,"Eg_PBE0":0.0,"IsGap":0,"e":-51.411,"e_rel":0.0},{"full_name":"Ta2CO2_ABC_HMX","name":"Ta2CO2","n":1,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.077,"d":4.835,"VBM_PBE":-0.012,"CBM_PBE":-0.012,"Eg_PBE":0.0,"VBM_PBE0":-0.358,"CBM_PBE0":0.274,"Eg_PBE0":0.632,"IsGap":1,"e":-51.251,"e_rel":0.16},{"full_name":"Ta2CO2_ABC_HX","name":"Ta2CO2","n":1,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.044,"d":5.01,"VBM_PBE":-0.406,"CBM_PBE":-0.406,"Eg_PBE":0.0,"VBM_PBE0":-0.201,"CBM_PBE0":-0.201,"Eg_PBE0":0.0,"IsGap":0,"e":-50.949,"e_rel":0.461},{"full_name":"Ta2CO2_ABA_H","name":"Ta2CO2","n":1,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.149,"d":4.703,"VBM_PBE":0.264,"CBM_PBE":0.264,"Eg_PBE":0.0,"VBM_PBE0":-0.23,"CBM_PBE0":0.52,"Eg_PBE0":0.75,"IsGap":1,"e":-50.783,"e_rel":0.628},{"full_name":"Ta2CO2_ABA_HMX","name":"Ta2CO2","n":1,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.05,"d":5.072,"VBM_PBE":0.247,"CBM_PBE":0.247,"Eg_PBE":0.0,"VBM_PBE0":-0.468,"CBM_PBE0":0.45,"Eg_PBE0":0.918,"IsGap":1,"e":-50.399,"e_rel":1.012},{"full_name":"Ta2CO2_ABA_HX","name":"Ta2CO2","n":1,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.008,"d":5.239,"VBM_PBE":-0.464,"CBM_PBE":-0.464,"Eg_PBE":0.0,"VBM_PBE0":-0.255,"CBM_PBE0":-0.255,"Eg_PBE0":0.0,"IsGap":0,"e":-50.102,"e_rel":1.309},{"full_name":"Ti2CO2_ABC_HM","name":"Ti2CO2","n":1,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.011,"d":4.467,"VBM_PBE":-0.416,"CBM_PBE":-0.158,"Eg_PBE":0.258,"VBM_PBE0":-1.184,"CBM_PBE0":0.46,"Eg_PBE0":1.644,"IsGap":1,"e":-45.042,"e_rel":0.0},{"full_name":"Ti2CO2_ABC_HMX","name":"Ti2CO2","n":1,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.986,"d":4.616,"VBM_PBE":-1.282,"CBM_PBE":-0.496,"Eg_PBE":0.786,"VBM_PBE0":-2.228,"CBM_PBE0":0.07,"Eg_PBE0":2.298,"IsGap":1,"e":-44.251,"e_rel":0.791},{"full_name":"Ti2CO2_ABC_HX","name":"Ti2CO2","n":1,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.941,"d":4.85,"VBM_PBE":-1.212,"CBM_PBE":-0.78,"Eg_PBE":0.432,"VBM_PBE0":-2.216,"CBM_PBE0":-0.352,"Eg_PBE0":1.864,"IsGap":1,"e":-43.231,"e_rel":1.811},{"full_name":"Ti2CO2_ABA_H","name":"Ti2CO2","n":1,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.041,"d":4.494,"VBM_PBE":0.082,"CBM_PBE":0.172,"Eg_PBE":0.09,"VBM_PBE0":-0.576,"CBM_PBE0":0.862,"Eg_PBE0":1.438,"IsGap":1,"e":-44.794,"e_rel":0.248},{"full_name":"Ti2CO2_ABA_HMX","name":"Ti2CO2","n":1,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.012,"d":4.659,"VBM_PBE":-0.822,"CBM_PBE":-0.238,"Eg_PBE":0.584,"VBM_PBE0":-1.652,"CBM_PBE0":0.494,"Eg_PBE0":2.146,"IsGap":1,"e":-43.991,"e_rel":1.051},{"full_name":"Ti2CO2_ABA_HX","name":"Ti2CO2","n":1,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.965,"d":4.896,"VBM_PBE":-1.024,"CBM_PBE":-0.5,"Eg_PBE":0.524,"VBM_PBE0":-2.014,"CBM_PBE0":0.138,"Eg_PBE0":2.152,"IsGap":1,"e":-43.075,"e_rel":1.967},{"full_name":"V2CO2_ABC_HM","name":"V2CO2","n":1,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.875,"d":4.456,"VBM_PBE":-0.809,"CBM_PBE":-0.809,"Eg_PBE":0.0,"VBM_PBE0":-1.099,"CBM_PBE0":-1.099,"Eg_PBE0":0.0,"IsGap":0,"e":-44.494,"e_rel":0.0},{"full_name":"V2CO2_ABC_HMX","name":"V2CO2","n":1,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.84,"d":4.591,"VBM_PBE":-1.174,"CBM_PBE":-1.174,"Eg_PBE":0.0,"VBM_PBE0":-1.635,"CBM_PBE0":-1.635,"Eg_PBE0":0.0,"IsGap":0,"e":-44.221,"e_rel":0.273},{"full_name":"V2CO2_ABC_HX","name":"V2CO2","n":1,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.802,"d":4.742,"VBM_PBE":-1.299,"CBM_PBE":-1.299,"Eg_PBE":0.0,"VBM_PBE0":-1.876,"CBM_PBE0":-1.102,"Eg_PBE0":0.774,"IsGap":1,"e":-43.866,"e_rel":0.628},{"full_name":"V2CO2_ABA_H","name":"V2CO2","n":1,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.852,"d":4.692,"VBM_PBE":-0.43,"CBM_PBE":-0.43,"Eg_PBE":0.0,"VBM_PBE0":-1.378,"CBM_PBE0":-0.914,"Eg_PBE0":0.464,"IsGap":1,"e":-44.147,"e_rel":0.348},{"full_name":"V2CO2_ABA_HMX","name":"V2CO2","n":1,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.818,"d":4.802,"VBM_PBE":-0.885,"CBM_PBE":-0.885,"Eg_PBE":0.0,"VBM_PBE0":-1.651,"CBM_PBE0":-1.651,"Eg_PBE0":0.0,"IsGap":0,"e":-44.06,"e_rel":0.434},{"full_name":"V2CO2_ABA_HX","name":"V2CO2","n":1,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.77,"d":4.937,"VBM_PBE":-1.032,"CBM_PBE":-1.032,"Eg_PBE":0.0,"VBM_PBE0":-1.668,"CBM_PBE0":-0.994,"Eg_PBE0":0.674,"IsGap":1,"e":-43.673,"e_rel":0.821},{"full_name":"W2CO2_ABC_HM","name":"W2CO2","n":1,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.1,"d":4.526,"VBM_PBE":0.781,"CBM_PBE":0.781,"Eg_PBE":0.0,"VBM_PBE0":0.522,"CBM_PBE0":0.522,"Eg_PBE0":0.0,"IsGap":0,"e":-49.232,"e_rel":0.0},{"full_name":"W2CO2_ABC_HMX","name":"W2CO2","n":1,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.896,"d":5.248,"VBM_PBE":-0.077,"CBM_PBE":-0.077,"Eg_PBE":0.0,"VBM_PBE0":-0.378,"CBM_PBE0":-0.378,"Eg_PBE0":0.0,"IsGap":0,"e":-49.526,"e_rel":-0.294},{"full_name":"W2CO2_ABC_HX","name":"W2CO2","n":1,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.874,"d":5.285,"VBM_PBE":-0.209,"CBM_PBE":-0.209,"Eg_PBE":0.0,"VBM_PBE0":-0.704,"CBM_PBE0":-0.04,"Eg_PBE0":0.664,"IsGap":1,"e":-50.388,"e_rel":-1.156},{"full_name":"W2CO2_ABA_H","name":"W2CO2","n":1,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.89,"d":5.319,"VBM_PBE":0.042,"CBM_PBE":0.042,"Eg_PBE":0.0,"VBM_PBE0":-0.5,"CBM_PBE0":0.16,"Eg_PBE0":0.66,"IsGap":1,"e":-49.778,"e_rel":-0.546},{"full_name":"W2CO2_ABA_HMX","name":"W2CO2","n":1,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.89,"d":5.301,"VBM_PBE":0.109,"CBM_PBE":0.109,"Eg_PBE":0.0,"VBM_PBE0":-0.27,"CBM_PBE0":-0.27,"Eg_PBE0":0.0,"IsGap":0,"e":-50.247,"e_rel":-1.015},{"full_name":"W2CO2_ABA_HX","name":"W2CO2","n":1,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.879,"d":5.297,"VBM_PBE":0.073,"CBM_PBE":0.073,"Eg_PBE":0.0,"VBM_PBE0":-0.424,"CBM_PBE0":0.21,"Eg_PBE0":0.634,"IsGap":1,"e":-51.019,"e_rel":-1.787},{"full_name":"Y2CO2_ABC_HM","name":"Y2CO2","n":1,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.554,"d":4.87,"VBM_PBE":-1.323,"CBM_PBE":-1.323,"Eg_PBE":0.0,"VBM_PBE0":-1.153,"CBM_PBE0":-1.153,"Eg_PBE0":0.0,"IsGap":0,"e":-40.637,"e_rel":0.0},{"full_name":"Y2CO2_ABC_HMX","name":"Y2CO2","n":1,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.702,"d":4.067,"VBM_PBE":-0.404,"CBM_PBE":1.056,"Eg_PBE":1.46,"VBM_PBE0":-1.358,"CBM_PBE0":1.748,"Eg_PBE0":3.106,"IsGap":1,"e":-41.096,"e_rel":-0.459},{"full_name":"Y2CO2_ABC_HX","name":"Y2CO2","n":1,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.641,"d":4.332,"VBM_PBE":-0.832,"CBM_PBE":0.796,"Eg_PBE":1.628,"VBM_PBE0":-1.9,"CBM_PBE0":1.554,"Eg_PBE0":3.454,"IsGap":1,"e":-40.948,"e_rel":-0.311},{"full_name":"Y2CO2_ABA_H","name":"Y2CO2","n":1,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.537,"d":5.034,"VBM_PBE":-1.404,"CBM_PBE":-1.404,"Eg_PBE":0.0,"VBM_PBE0":-0.805,"CBM_PBE0":-0.805,"Eg_PBE0":0.0,"IsGap":0,"e":-40.44,"e_rel":0.197},{"full_name":"Y2CO2_ABA_HMX","name":"Y2CO2","n":1,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.535,"d":5.066,"VBM_PBE":-1.088,"CBM_PBE":-1.088,"Eg_PBE":0.0,"VBM_PBE0":-1.035,"CBM_PBE0":-1.035,"Eg_PBE0":0.0,"IsGap":0,"e":-40.111,"e_rel":0.526},{"full_name":"Y2CO2_ABA_HX","name":"Y2CO2","n":1,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.635,"d":4.439,"VBM_PBE":-0.366,"CBM_PBE":0.824,"Eg_PBE":1.19,"VBM_PBE0":-1.376,"CBM_PBE0":1.646,"Eg_PBE0":3.022,"IsGap":1,"e":-40.307,"e_rel":0.33},{"full_name":"Zr2CO2_ABC_HM","name":"Zr2CO2","n":1,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.303,"d":4.697,"VBM_PBE":-0.6,"CBM_PBE":0.274,"Eg_PBE":0.874,"VBM_PBE0":-1.418,"CBM_PBE0":0.844,"Eg_PBE0":2.262,"IsGap":1,"e":-46.998,"e_rel":0.0},{"full_name":"Zr2CO2_ABC_HMX","name":"Zr2CO2","n":1,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.268,"d":4.884,"VBM_PBE":-1.43,"CBM_PBE":-0.374,"Eg_PBE":1.056,"VBM_PBE0":-2.32,"CBM_PBE0":0.11,"Eg_PBE0":2.43,"IsGap":1,"e":-46.128,"e_rel":0.87},{"full_name":"Zr2CO2_ABC_HX","name":"Zr2CO2","n":1,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.21,"d":5.157,"VBM_PBE":-1.388,"CBM_PBE":-0.772,"Eg_PBE":0.616,"VBM_PBE0":-2.428,"CBM_PBE0":-0.42,"Eg_PBE0":2.008,"IsGap":1,"e":-45.04,"e_rel":1.958},{"full_name":"Zr2CO2_ABA_H","name":"Zr2CO2","n":1,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.323,"d":4.761,"VBM_PBE":-0.138,"CBM_PBE":0.426,"Eg_PBE":0.564,"VBM_PBE0":-0.826,"CBM_PBE0":1.074,"Eg_PBE0":1.9,"IsGap":1,"e":-46.422,"e_rel":0.577},{"full_name":"Zr2CO2_ABA_HMX","name":"Zr2CO2","n":1,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.272,"d":4.969,"VBM_PBE":-0.686,"CBM_PBE":0.11,"Eg_PBE":0.796,"VBM_PBE0":-1.478,"CBM_PBE0":0.702,"Eg_PBE0":2.18,"IsGap":1,"e":-45.492,"e_rel":1.507},{"full_name":"Zr2CO2_ABA_HX","name":"Zr2CO2","n":1,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.212,"d":5.226,"VBM_PBE":-1.16,"CBM_PBE":-0.234,"Eg_PBE":0.926,"VBM_PBE0":-2.08,"CBM_PBE0":0.296,"Eg_PBE0":2.376,"IsGap":1,"e":-44.53,"e_rel":2.468},{"full_name":"Cr2NO2_ABC_HM","name":"Cr2NO2","n":1,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.926,"d":4.305,"VBM_PBE":-0.933,"CBM_PBE":-0.933,"Eg_PBE":0.0,"VBM_PBE0":-2.259,"CBM_PBE0":-2.259,"Eg_PBE0":0.0,"IsGap":0,"e":-43.805,"e_rel":0.0},{"full_name":"Cr2NO2_ABC_HMX","name":"Cr2NO2","n":1,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.752,"d":4.759,"VBM_PBE":-0.452,"CBM_PBE":-0.318,"Eg_PBE":0.134,"VBM_PBE0":-1.428,"CBM_PBE0":-1.362,"Eg_PBE0":0.066,"IsGap":1,"e":-43.32,"e_rel":0.486},{"full_name":"Cr2NO2_ABC_HX","name":"Cr2NO2","n":1,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.67,"d":4.866,"VBM_PBE":-0.548,"CBM_PBE":-0.548,"Eg_PBE":0.0,"VBM_PBE0":-0.871,"CBM_PBE0":-0.871,"Eg_PBE0":0.0,"IsGap":0,"e":-43.593,"e_rel":0.212},{"full_name":"Cr2NO2_ABA_H","name":"Cr2NO2","n":1,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.69,"d":4.782,"VBM_PBE":-0.056,"CBM_PBE":-0.056,"Eg_PBE":0.0,"VBM_PBE0":-0.994,"CBM_PBE0":-0.356,"Eg_PBE0":0.638,"IsGap":1,"e":-43.351,"e_rel":0.455},{"full_name":"Cr2NO2_ABA_HMX","name":"Cr2NO2","n":1,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.659,"d":4.868,"VBM_PBE":-0.139,"CBM_PBE":-0.139,"Eg_PBE":0.0,"VBM_PBE0":0.092,"CBM_PBE0":0.134,"Eg_PBE0":0.042,"IsGap":1,"e":-43.497,"e_rel":0.309},{"full_name":"Cr2NO2_ABA_HX","name":"Cr2NO2","n":1,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.642,"d":4.887,"VBM_PBE":0.251,"CBM_PBE":0.251,"Eg_PBE":0.0,"VBM_PBE0":-0.274,"CBM_PBE0":-0.274,"Eg_PBE0":0.0,"IsGap":0,"e":-43.704,"e_rel":0.102},{"full_name":"Hf2NO2_ABC_HM","name":"Hf2NO2","n":1,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.194,"d":4.666,"VBM_PBE":0.828,"CBM_PBE":0.828,"Eg_PBE":0.0,"VBM_PBE0":0.922,"CBM_PBE0":0.922,"Eg_PBE0":0.0,"IsGap":0,"e":-51.198,"e_rel":0.0},{"full_name":"Hf2NO2_ABC_HMX","name":"Hf2NO2","n":1,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.163,"d":4.824,"VBM_PBE":0.189,"CBM_PBE":0.189,"Eg_PBE":0.0,"VBM_PBE0":0.393,"CBM_PBE0":0.393,"Eg_PBE0":0.0,"IsGap":0,"e":-50.751,"e_rel":0.447},{"full_name":"Hf2NO2_ABC_HX","name":"Hf2NO2","n":1,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.131,"d":5.027,"VBM_PBE":-0.696,"CBM_PBE":-0.696,"Eg_PBE":0.0,"VBM_PBE0":-0.424,"CBM_PBE0":-0.424,"Eg_PBE0":0.0,"IsGap":0,"e":-50.169,"e_rel":1.029},{"full_name":"Hf2NO2_ABA_H","name":"Hf2NO2","n":1,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.213,"d":4.71,"VBM_PBE":1.309,"CBM_PBE":1.309,"Eg_PBE":0.0,"VBM_PBE0":1.172,"CBM_PBE0":1.818,"Eg_PBE0":0.646,"IsGap":1,"e":-50.583,"e_rel":0.615},{"full_name":"Hf2NO2_ABA_HMX","name":"Hf2NO2","n":1,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.176,"d":4.92,"VBM_PBE":0.677,"CBM_PBE":0.677,"Eg_PBE":0.0,"VBM_PBE0":0.318,"CBM_PBE0":1.138,"Eg_PBE0":0.82,"IsGap":1,"e":-50.22,"e_rel":0.979},{"full_name":"Hf2NO2_ABA_HX","name":"Hf2NO2","n":1,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.119,"d":5.159,"VBM_PBE":-0.104,"CBM_PBE":-0.104,"Eg_PBE":0.0,"VBM_PBE0":-0.232,"CBM_PBE0":-0.232,"Eg_PBE0":0.0,"IsGap":0,"e":-49.439,"e_rel":1.759},{"full_name":"Mo2NO2_ABC_HM","name":"Mo2NO2","n":1,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.837,"d":5.412,"VBM_PBE":0.629,"CBM_PBE":0.629,"Eg_PBE":0.0,"VBM_PBE0":0.366,"CBM_PBE0":0.366,"Eg_PBE0":0.0,"IsGap":0,"e":-44.595,"e_rel":0.0},{"full_name":"Mo2NO2_ABC_HMX","name":"Mo2NO2","n":1,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.828,"d":5.437,"VBM_PBE":0.244,"CBM_PBE":0.244,"Eg_PBE":0.0,"VBM_PBE0":-0.1,"CBM_PBE0":-0.1,"Eg_PBE0":0.0,"IsGap":0,"e":-45.227,"e_rel":-0.632},{"full_name":"Mo2NO2_ABC_HX","name":"Mo2NO2","n":1,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.861,"d":5.242,"VBM_PBE":1.048,"CBM_PBE":1.048,"Eg_PBE":0.0,"VBM_PBE0":0.947,"CBM_PBE0":0.947,"Eg_PBE0":0.0,"IsGap":0,"e":-45.703,"e_rel":-1.108},{"full_name":"Mo2NO2_ABA_H","name":"Mo2NO2","n":1,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.876,"d":5.258,"VBM_PBE":0.201,"CBM_PBE":0.201,"Eg_PBE":0.0,"VBM_PBE0":-0.147,"CBM_PBE0":-0.147,"Eg_PBE0":0.0,"IsGap":0,"e":-45.597,"e_rel":-1.002},{"full_name":"Mo2NO2_ABA_HMX","name":"Mo2NO2","n":1,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.848,"d":5.332,"VBM_PBE":0.912,"CBM_PBE":0.912,"Eg_PBE":0.0,"VBM_PBE0":0.718,"CBM_PBE0":0.718,"Eg_PBE0":0.0,"IsGap":0,"e":-45.772,"e_rel":-1.177},{"full_name":"Mo2NO2_ABA_HX","name":"Mo2NO2","n":1,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.882,"d":5.207,"VBM_PBE":1.107,"CBM_PBE":1.107,"Eg_PBE":0.0,"VBM_PBE0":1.054,"CBM_PBE0":1.054,"Eg_PBE0":0.0,"IsGap":0,"e":-46.099,"e_rel":-1.504},{"full_name":"Nb2NO2_ABC_HM","name":"Nb2NO2","n":1,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.132,"d":4.618,"VBM_PBE":-0.136,"CBM_PBE":-0.136,"Eg_PBE":0.0,"VBM_PBE0":-0.184,"CBM_PBE0":-0.184,"Eg_PBE0":0.0,"IsGap":0,"e":-47.018,"e_rel":0.0},{"full_name":"Nb2NO2_ABC_HMX","name":"Nb2NO2","n":1,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.025,"d":5.045,"VBM_PBE":-0.145,"CBM_PBE":-0.145,"Eg_PBE":0.0,"VBM_PBE0":-0.448,"CBM_PBE0":-0.04,"Eg_PBE0":0.408,"IsGap":1,"e":-46.775,"e_rel":0.242},{"full_name":"Nb2NO2_ABC_HX","name":"Nb2NO2","n":1,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.989,"d":5.15,"VBM_PBE":-0.811,"CBM_PBE":-0.811,"Eg_PBE":0.0,"VBM_PBE0":-0.808,"CBM_PBE0":-0.808,"Eg_PBE0":0.0,"IsGap":0,"e":-47.131,"e_rel":-0.113},{"full_name":"Nb2NO2_ABA_H","name":"Nb2NO2","n":1,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.011,"d":5.188,"VBM_PBE":-0.084,"CBM_PBE":-0.084,"Eg_PBE":0.0,"VBM_PBE0":-0.298,"CBM_PBE0":0.106,"Eg_PBE0":0.404,"IsGap":1,"e":-46.47,"e_rel":0.548},{"full_name":"Nb2NO2_ABA_HMX","name":"Nb2NO2","n":1,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.003,"d":5.219,"VBM_PBE":-0.885,"CBM_PBE":-0.885,"Eg_PBE":0.0,"VBM_PBE0":-1.27,"CBM_PBE0":-0.976,"Eg_PBE0":0.294,"IsGap":1,"e":-46.832,"e_rel":0.186},{"full_name":"Nb2NO2_ABA_HX","name":"Nb2NO2","n":1,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.978,"d":5.25,"VBM_PBE":-0.731,"CBM_PBE":-0.731,"Eg_PBE":0.0,"VBM_PBE0":-0.616,"CBM_PBE0":-0.616,"Eg_PBE0":0.0,"IsGap":0,"e":-47.076,"e_rel":-0.058},{"full_name":"Sc2NO2_ABC_HM","name":"Sc2NO2","n":1,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.218,"d":4.464,"VBM_PBE":-2.804,"CBM_PBE":-2.804,"Eg_PBE":0.0,"VBM_PBE0":-3.229,"CBM_PBE0":-2.324,"Eg_PBE0":0.905,"IsGap":1,"e":-42.723,"e_rel":0.0},{"full_name":"Sc2NO2_ABC_HMX","name":"Sc2NO2","n":1,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.23,"d":4.455,"VBM_PBE":-2.084,"CBM_PBE":-1.4,"Eg_PBE":0.684,"VBM_PBE0":-3.335,"CBM_PBE0":-0.406,"Eg_PBE0":2.929,"IsGap":1,"e":-42.425,"e_rel":0.298},{"full_name":"Sc2NO2_ABC_HX","name":"Sc2NO2","n":1,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.19,"d":4.658,"VBM_PBE":-1.846,"CBM_PBE":-0.814,"Eg_PBE":1.032,"VBM_PBE0":-3.517,"CBM_PBE0":0.144,"Eg_PBE0":3.661,"IsGap":1,"e":-41.957,"e_rel":0.766},{"full_name":"Sc2NO2_ABA_H","name":"Sc2NO2","n":1,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.197,"d":4.669,"VBM_PBE":-2.294,"CBM_PBE":-2.294,"Eg_PBE":0.0,"VBM_PBE0":-2.712,"CBM_PBE0":-2.712,"Eg_PBE0":0.0,"IsGap":0,"e":-42.497,"e_rel":0.226},{"full_name":"Sc2NO2_ABA_HMX","name":"Sc2NO2","n":1,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.242,"d":4.538,"VBM_PBE":-1.798,"CBM_PBE":-1.466,"Eg_PBE":0.332,"VBM_PBE0":-3.031,"CBM_PBE0":-0.45,"Eg_PBE0":2.581,"IsGap":1,"e":-42.165,"e_rel":0.559},{"full_name":"Sc2NO2_ABA_HX","name":"Sc2NO2","n":1,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.208,"d":4.713,"VBM_PBE":-2.046,"CBM_PBE":-0.944,"Eg_PBE":1.102,"VBM_PBE0":-3.441,"CBM_PBE0":0.048,"Eg_PBE0":3.489,"IsGap":1,"e":-41.863,"e_rel":0.861},{"full_name":"Ta2NO2_ABC_HM","name":"Ta2NO2","n":1,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.12,"d":4.568,"VBM_PBE":0.693,"CBM_PBE":0.693,"Eg_PBE":0.0,"VBM_PBE0":0.642,"CBM_PBE0":0.642,"Eg_PBE0":0.0,"IsGap":0,"e":-51.021,"e_rel":0.0},{"full_name":"Ta2NO2_ABC_HMX","name":"Ta2NO2","n":1,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.997,"d":5.06,"VBM_PBE":0.314,"CBM_PBE":0.314,"Eg_PBE":0.0,"VBM_PBE0":0.217,"CBM_PBE0":0.217,"Eg_PBE0":0.0,"IsGap":0,"e":-50.749,"e_rel":0.272},{"full_name":"Ta2NO2_ABC_HX","name":"Ta2NO2","n":1,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.971,"d":5.137,"VBM_PBE":-0.18,"CBM_PBE":-0.18,"Eg_PBE":0.0,"VBM_PBE0":-0.113,"CBM_PBE0":-0.113,"Eg_PBE0":0.0,"IsGap":0,"e":-51.182,"e_rel":-0.161},{"full_name":"Ta2NO2_ABA_H","name":"Ta2NO2","n":1,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.974,"d":5.232,"VBM_PBE":0.25,"CBM_PBE":0.25,"Eg_PBE":0.0,"VBM_PBE0":0.353,"CBM_PBE0":0.353,"Eg_PBE0":0.0,"IsGap":0,"e":-50.4,"e_rel":0.621},{"full_name":"Ta2NO2_ABA_HMX","name":"Ta2NO2","n":1,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.978,"d":5.228,"VBM_PBE":-0.462,"CBM_PBE":-0.462,"Eg_PBE":0.0,"VBM_PBE0":-0.659,"CBM_PBE0":-0.659,"Eg_PBE0":0.0,"IsGap":0,"e":-50.892,"e_rel":0.128},{"full_name":"Ta2NO2_ABA_HX","name":"Ta2NO2","n":1,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.958,"d":5.251,"VBM_PBE":-0.276,"CBM_PBE":-0.276,"Eg_PBE":0.0,"VBM_PBE0":-0.299,"CBM_PBE0":-0.299,"Eg_PBE0":0.0,"IsGap":0,"e":-51.151,"e_rel":-0.13},{"full_name":"Ti2NO2_ABC_HM","name":"Ti2NO2","n":1,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.978,"d":4.454,"VBM_PBE":-0.061,"CBM_PBE":-0.061,"Eg_PBE":0.0,"VBM_PBE0":-0.206,"CBM_PBE0":0.166,"Eg_PBE0":0.372,"IsGap":1,"e":-45.973,"e_rel":0.0},{"full_name":"Ti2NO2_ABC_HMX","name":"Ti2NO2","n":1,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.938,"d":4.635,"VBM_PBE":-0.234,"CBM_PBE":-0.234,"Eg_PBE":0.0,"VBM_PBE0":-0.043,"CBM_PBE0":-0.043,"Eg_PBE0":0.0,"IsGap":0,"e":-45.418,"e_rel":0.555},{"full_name":"Ti2NO2_ABC_HX","name":"Ti2NO2","n":1,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.894,"d":4.826,"VBM_PBE":-0.833,"CBM_PBE":-0.833,"Eg_PBE":0.0,"VBM_PBE0":-0.515,"CBM_PBE0":-0.515,"Eg_PBE0":0.0,"IsGap":0,"e":-44.745,"e_rel":1.228},{"full_name":"Ti2NO2_ABA_H","name":"Ti2NO2","n":1,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.998,"d":4.482,"VBM_PBE":0.003,"CBM_PBE":0.003,"Eg_PBE":0.0,"VBM_PBE0":-0.902,"CBM_PBE0":0.76,"Eg_PBE0":1.662,"IsGap":1,"e":-45.734,"e_rel":0.239},{"full_name":"Ti2NO2_ABA_HMX","name":"Ti2NO2","n":1,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.936,"d":4.723,"VBM_PBE":0.278,"CBM_PBE":0.278,"Eg_PBE":0.0,"VBM_PBE0":-0.05,"CBM_PBE0":0.804,"Eg_PBE0":0.854,"IsGap":1,"e":-45.113,"e_rel":0.859},{"full_name":"Ti2NO2_ABA_HX","name":"Ti2NO2","n":1,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.891,"d":4.913,"VBM_PBE":-0.471,"CBM_PBE":-0.471,"Eg_PBE":0.0,"VBM_PBE0":-0.747,"CBM_PBE0":-0.747,"Eg_PBE0":0.0,"IsGap":0,"e":-44.464,"e_rel":1.509},{"full_name":"V2NO2_ABC_HM","name":"V2NO2","n":1,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.871,"d":4.406,"VBM_PBE":-0.497,"CBM_PBE":-0.497,"Eg_PBE":0.0,"VBM_PBE0":-1.566,"CBM_PBE0":-1.566,"Eg_PBE0":0.0,"IsGap":0,"e":-44.855,"e_rel":0.0},{"full_name":"V2NO2_ABC_HMX","name":"V2NO2","n":1,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.801,"d":4.678,"VBM_PBE":-0.639,"CBM_PBE":-0.639,"Eg_PBE":0.0,"VBM_PBE0":-1.756,"CBM_PBE0":-0.582,"Eg_PBE0":1.174,"IsGap":1,"e":-44.821,"e_rel":0.035},{"full_name":"V2NO2_ABC_HX","name":"V2NO2","n":1,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.741,"d":4.843,"VBM_PBE":-1.066,"CBM_PBE":-1.066,"Eg_PBE":0.0,"VBM_PBE0":-1.084,"CBM_PBE0":-0.928,"Eg_PBE0":0.156,"IsGap":1,"e":-44.805,"e_rel":0.051},{"full_name":"V2NO2_ABA_H","name":"V2NO2","n":1,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.832,"d":4.643,"VBM_PBE":-0.823,"CBM_PBE":-0.823,"Eg_PBE":0.0,"VBM_PBE0":-1.538,"CBM_PBE0":-1.538,"Eg_PBE0":0.0,"IsGap":0,"e":-44.965,"e_rel":-0.109},{"full_name":"V2NO2_ABA_HMX","name":"V2NO2","n":1,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.773,"d":4.808,"VBM_PBE":-0.406,"CBM_PBE":-0.406,"Eg_PBE":0.0,"VBM_PBE0":-1.089,"CBM_PBE0":-1.089,"Eg_PBE0":0.0,"IsGap":0,"e":-44.869,"e_rel":-0.014},{"full_name":"V2NO2_ABA_HX","name":"V2NO2","n":1,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.729,"d":4.909,"VBM_PBE":-0.832,"CBM_PBE":-0.832,"Eg_PBE":0.0,"VBM_PBE0":-1.07,"CBM_PBE0":-1.07,"Eg_PBE0":0.0,"IsGap":0,"e":-44.94,"e_rel":-0.085},{"full_name":"W2NO2_ABC_HM","name":"W2NO2","n":1,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.82,"d":5.554,"VBM_PBE":0.519,"CBM_PBE":0.519,"Eg_PBE":0.0,"VBM_PBE0":0.158,"CBM_PBE0":0.158,"Eg_PBE0":0.0,"IsGap":0,"e":-48.316,"e_rel":0.0},{"full_name":"W2NO2_ABC_HMX","name":"W2NO2","n":1,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.817,"d":5.581,"VBM_PBE":0.681,"CBM_PBE":0.681,"Eg_PBE":0.0,"VBM_PBE0":0.411,"CBM_PBE0":0.411,"Eg_PBE0":0.0,"IsGap":0,"e":-49.071,"e_rel":-0.755},{"full_name":"W2NO2_ABC_HX","name":"W2NO2","n":1,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.866,"d":5.303,"VBM_PBE":1.857,"CBM_PBE":1.857,"Eg_PBE":0.0,"VBM_PBE0":1.831,"CBM_PBE0":1.831,"Eg_PBE0":0.0,"IsGap":0,"e":-49.47,"e_rel":-1.154},{"full_name":"W2NO2_ABA_H","name":"W2NO2","n":1,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.857,"d":5.363,"VBM_PBE":0.931,"CBM_PBE":0.931,"Eg_PBE":0.0,"VBM_PBE0":0.661,"CBM_PBE0":0.661,"Eg_PBE0":0.0,"IsGap":0,"e":-49.273,"e_rel":-0.957},{"full_name":"W2NO2_ABA_HMX","name":"W2NO2","n":1,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.847,"d":5.405,"VBM_PBE":1.085,"CBM_PBE":1.085,"Eg_PBE":0.0,"VBM_PBE0":0.804,"CBM_PBE0":0.804,"Eg_PBE0":0.0,"IsGap":0,"e":-49.681,"e_rel":-1.365},{"full_name":"W2NO2_ABA_HX","name":"W2NO2","n":1,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.881,"d":5.252,"VBM_PBE":2.1,"CBM_PBE":2.1,"Eg_PBE":0.0,"VBM_PBE0":2.145,"CBM_PBE0":2.145,"Eg_PBE0":0.0,"IsGap":0,"e":-49.895,"e_rel":-1.579},{"full_name":"Y2NO2_ABC_HM","name":"Y2NO2","n":1,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.51,"d":4.758,"VBM_PBE":-2.146,"CBM_PBE":-2.146,"Eg_PBE":0.0,"VBM_PBE0":-2.552,"CBM_PBE0":-2.552,"Eg_PBE0":0.0,"IsGap":0,"e":-42.633,"e_rel":0.0},{"full_name":"Y2NO2_ABC_HMX","name":"Y2NO2","n":1,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.52,"d":4.697,"VBM_PBE":-1.964,"CBM_PBE":-1.102,"Eg_PBE":0.862,"VBM_PBE0":-3.267,"CBM_PBE0":-0.09,"Eg_PBE0":3.177,"IsGap":1,"e":-42.436,"e_rel":0.196},{"full_name":"Y2NO2_ABC_HX","name":"Y2NO2","n":1,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.476,"d":4.913,"VBM_PBE":-1.912,"CBM_PBE":-0.842,"Eg_PBE":1.07,"VBM_PBE0":-3.609,"CBM_PBE0":0.074,"Eg_PBE0":3.683,"IsGap":1,"e":-42.015,"e_rel":0.617},{"full_name":"Y2NO2_ABA_H","name":"Y2NO2","n":1,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.489,"d":4.971,"VBM_PBE":-1.922,"CBM_PBE":-1.922,"Eg_PBE":0.0,"VBM_PBE0":-2.04,"CBM_PBE0":-2.04,"Eg_PBE0":0.0,"IsGap":0,"e":-42.351,"e_rel":0.281},{"full_name":"Y2NO2_ABA_HMX","name":"Y2NO2","n":1,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.516,"d":4.821,"VBM_PBE":-1.734,"CBM_PBE":-1.252,"Eg_PBE":0.482,"VBM_PBE0":-3.027,"CBM_PBE0":-0.202,"Eg_PBE0":2.825,"IsGap":1,"e":-42.046,"e_rel":0.586},{"full_name":"Y2NO2_ABA_HX","name":"Y2NO2","n":1,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.484,"d":4.983,"VBM_PBE":-2.05,"CBM_PBE":-0.886,"Eg_PBE":1.164,"VBM_PBE0":-3.397,"CBM_PBE0":0.088,"Eg_PBE0":3.485,"IsGap":1,"e":-41.784,"e_rel":0.848},{"full_name":"Zr2NO2_ABC_HM","name":"Zr2NO2","n":1,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.248,"d":4.74,"VBM_PBE":0.121,"CBM_PBE":0.121,"Eg_PBE":0.0,"VBM_PBE0":0.226,"CBM_PBE0":0.226,"Eg_PBE0":0.0,"IsGap":0,"e":-47.642,"e_rel":0.0},{"full_name":"Zr2NO2_ABC_HMX","name":"Zr2NO2","n":1,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.221,"d":4.88,"VBM_PBE":-0.144,"CBM_PBE":-0.144,"Eg_PBE":0.0,"VBM_PBE0":0.09,"CBM_PBE0":0.09,"Eg_PBE0":0.0,"IsGap":0,"e":-47.227,"e_rel":0.415},{"full_name":"Zr2NO2_ABC_HX","name":"Zr2NO2","n":1,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.187,"d":5.083,"VBM_PBE":-0.931,"CBM_PBE":-0.931,"Eg_PBE":0.0,"VBM_PBE0":-0.692,"CBM_PBE0":-0.692,"Eg_PBE0":0.0,"IsGap":0,"e":-46.685,"e_rel":0.957},{"full_name":"Zr2NO2_ABA_H","name":"Zr2NO2","n":1,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.271,"d":4.771,"VBM_PBE":0.306,"CBM_PBE":0.306,"Eg_PBE":0.0,"VBM_PBE0":-0.044,"CBM_PBE0":0.956,"Eg_PBE0":1.0,"IsGap":1,"e":-47.097,"e_rel":0.545},{"full_name":"Zr2NO2_ABA_HMX","name":"Zr2NO2","n":1,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.231,"d":4.974,"VBM_PBE":0.19,"CBM_PBE":0.19,"Eg_PBE":0.0,"VBM_PBE0":-0.254,"CBM_PBE0":0.73,"Eg_PBE0":0.984,"IsGap":1,"e":-46.71,"e_rel":0.932},{"full_name":"Zr2NO2_ABA_HX","name":"Zr2NO2","n":1,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.161,"d":5.217,"VBM_PBE":-0.037,"CBM_PBE":-0.037,"Eg_PBE":0.0,"VBM_PBE0":-0.16,"CBM_PBE0":-0.16,"Eg_PBE0":0.0,"IsGap":0,"e":-45.962,"e_rel":1.68},{"full_name":"Cr2CO2H2_ABC_HM","name":"Cr2CO2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.983,"d":6.526,"VBM_PBE":-0.111,"CBM_PBE":-0.111,"Eg_PBE":0.0,"VBM_PBE0":0.008,"CBM_PBE0":0.46,"Eg_PBE0":0.452,"IsGap":1,"e":-49.851,"e_rel":0.0},{"full_name":"Cr2CO2H2_ABC_HMX","name":"Cr2CO2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.937,"d":6.66,"VBM_PBE":-0.142,"CBM_PBE":-0.142,"Eg_PBE":0.0,"VBM_PBE0":-0.02,"CBM_PBE0":0.43,"Eg_PBE0":0.45,"IsGap":1,"e":-49.714,"e_rel":0.137},{"full_name":"Cr2CO2H2_ABC_HX","name":"Cr2CO2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.777,"d":6.922,"VBM_PBE":-0.291,"CBM_PBE":-0.291,"Eg_PBE":0.0,"VBM_PBE0":-0.017,"CBM_PBE0":-0.017,"Eg_PBE0":0.0,"IsGap":0,"e":-49.348,"e_rel":0.503},{"full_name":"Cr2CO2H2_ABA_H","name":"Cr2CO2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.77,"d":6.975,"VBM_PBE":0.138,"CBM_PBE":0.138,"Eg_PBE":0.0,"VBM_PBE0":-0.024,"CBM_PBE0":-0.024,"Eg_PBE0":0.0,"IsGap":0,"e":-49.587,"e_rel":0.264},{"full_name":"Cr2CO2H2_ABA_HMX","name":"Cr2CO2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.748,"d":7.022,"VBM_PBE":-0.113,"CBM_PBE":-0.113,"Eg_PBE":0.0,"VBM_PBE0":0.053,"CBM_PBE0":0.053,"Eg_PBE0":0.0,"IsGap":0,"e":-49.579,"e_rel":0.272},{"full_name":"Cr2CO2H2_ABA_HX","name":"Cr2CO2H2","n":1,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.74,"d":7.041,"VBM_PBE":-0.085,"CBM_PBE":-0.085,"Eg_PBE":0.0,"VBM_PBE0":0.327,"CBM_PBE0":0.327,"Eg_PBE0":0.0,"IsGap":0,"e":-49.526,"e_rel":0.325},{"full_name":"Hf2CO2H2_ABC_HM","name":"Hf2CO2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.243,"d":7.114,"VBM_PBE":-0.357,"CBM_PBE":-0.357,"Eg_PBE":0.0,"VBM_PBE0":-0.183,"CBM_PBE0":-0.183,"Eg_PBE0":0.0,"IsGap":0,"e":-55.823,"e_rel":0.0},{"full_name":"Hf2CO2H2_ABC_HMX","name":"Hf2CO2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.224,"d":7.194,"VBM_PBE":-0.221,"CBM_PBE":-0.221,"Eg_PBE":0.0,"VBM_PBE0":-0.371,"CBM_PBE0":-0.371,"Eg_PBE0":0.0,"IsGap":0,"e":-55.782,"e_rel":0.041},{"full_name":"Hf2CO2H2_ABC_HX","name":"Hf2CO2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.2,"d":7.286,"VBM_PBE":-0.418,"CBM_PBE":-0.404,"Eg_PBE":0.014,"VBM_PBE0":-0.291,"CBM_PBE0":-0.291,"Eg_PBE0":0.0,"IsGap":0,"e":-55.646,"e_rel":0.177},{"full_name":"Hf2CO2H2_ABA_H","name":"Hf2CO2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.232,"d":7.3,"VBM_PBE":-0.473,"CBM_PBE":-0.473,"Eg_PBE":0.0,"VBM_PBE0":-0.302,"CBM_PBE0":-0.302,"Eg_PBE0":0.0,"IsGap":0,"e":-54.326,"e_rel":1.497},{"full_name":"Hf2CO2H2_ABA_HMX","name":"Hf2CO2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.201,"d":7.409,"VBM_PBE":-0.326,"CBM_PBE":-0.326,"Eg_PBE":0.0,"VBM_PBE0":-0.149,"CBM_PBE0":-0.149,"Eg_PBE0":0.0,"IsGap":0,"e":-54.249,"e_rel":1.574},{"full_name":"Hf2CO2H2_ABA_HX","name":"Hf2CO2H2","n":1,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.16,"d":7.568,"VBM_PBE":-0.084,"CBM_PBE":-0.084,"Eg_PBE":0.0,"VBM_PBE0":-0.022,"CBM_PBE0":-0.022,"Eg_PBE0":0.0,"IsGap":0,"e":-54.11,"e_rel":1.713},{"full_name":"Mo2CO2H2_ABC_HM","name":"Mo2CO2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.929,"d":7.525,"VBM_PBE":0.215,"CBM_PBE":0.215,"Eg_PBE":0.0,"VBM_PBE0":0.268,"CBM_PBE0":0.268,"Eg_PBE0":0.0,"IsGap":0,"e":-51.067,"e_rel":0.0},{"full_name":"Mo2CO2H2_ABC_HMX","name":"Mo2CO2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.955,"d":7.436,"VBM_PBE":0.116,"CBM_PBE":0.116,"Eg_PBE":0.0,"VBM_PBE0":0.41,"CBM_PBE0":0.41,"Eg_PBE0":0.0,"IsGap":0,"e":-51.349,"e_rel":-0.282},{"full_name":"Mo2CO2H2_ABC_HX","name":"Mo2CO2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.0,"d":7.322,"VBM_PBE":0.389,"CBM_PBE":0.389,"Eg_PBE":0.0,"VBM_PBE0":0.684,"CBM_PBE0":0.684,"Eg_PBE0":0.0,"IsGap":0,"e":-51.59,"e_rel":-0.523},{"full_name":"Mo2CO2H2_ABA_H","name":"Mo2CO2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.939,"d":7.524,"VBM_PBE":0.477,"CBM_PBE":0.477,"Eg_PBE":0.0,"VBM_PBE0":0.978,"CBM_PBE0":0.978,"Eg_PBE0":0.0,"IsGap":0,"e":-51.791,"e_rel":-0.724},{"full_name":"Mo2CO2H2_ABA_HMX","name":"Mo2CO2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.922,"d":7.548,"VBM_PBE":0.237,"CBM_PBE":0.237,"Eg_PBE":0.0,"VBM_PBE0":0.591,"CBM_PBE0":0.591,"Eg_PBE0":0.0,"IsGap":0,"e":-51.832,"e_rel":-0.765},{"full_name":"Mo2CO2H2_ABA_HX","name":"Mo2CO2H2","n":1,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.937,"d":7.537,"VBM_PBE":0.203,"CBM_PBE":0.203,"Eg_PBE":0.0,"VBM_PBE0":0.613,"CBM_PBE0":0.613,"Eg_PBE0":0.0,"IsGap":0,"e":-51.724,"e_rel":-0.657},{"full_name":"Nb2CO2H2_ABC_HM","name":"Nb2CO2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.186,"d":7.038,"VBM_PBE":-0.202,"CBM_PBE":-0.202,"Eg_PBE":0.0,"VBM_PBE0":0.087,"CBM_PBE0":0.087,"Eg_PBE0":0.0,"IsGap":0,"e":-53.275,"e_rel":0.0},{"full_name":"Nb2CO2H2_ABC_HMX","name":"Nb2CO2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.112,"d":7.271,"VBM_PBE":-0.214,"CBM_PBE":-0.214,"Eg_PBE":0.0,"VBM_PBE0":0.21,"CBM_PBE0":0.21,"Eg_PBE0":0.0,"IsGap":0,"e":-52.987,"e_rel":0.288},{"full_name":"Nb2CO2H2_ABC_HX","name":"Nb2CO2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.042,"d":7.413,"VBM_PBE":-0.397,"CBM_PBE":-0.397,"Eg_PBE":0.0,"VBM_PBE0":-0.048,"CBM_PBE0":-0.048,"Eg_PBE0":0.0,"IsGap":0,"e":-53.22,"e_rel":0.055},{"full_name":"Nb2CO2H2_ABA_H","name":"Nb2CO2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.996,"d":7.699,"VBM_PBE":-0.217,"CBM_PBE":-0.217,"Eg_PBE":0.0,"VBM_PBE0":-0.288,"CBM_PBE0":0.292,"Eg_PBE0":0.58,"IsGap":1,"e":-52.423,"e_rel":0.852},{"full_name":"Nb2CO2H2_ABA_HMX","name":"Nb2CO2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.016,"d":7.62,"VBM_PBE":-0.219,"CBM_PBE":-0.219,"Eg_PBE":0.0,"VBM_PBE0":0.058,"CBM_PBE0":0.058,"Eg_PBE0":0.0,"IsGap":0,"e":-52.692,"e_rel":0.583},{"full_name":"Nb2CO2H2_ABA_HX","name":"Nb2CO2H2","n":1,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.029,"d":7.552,"VBM_PBE":-0.066,"CBM_PBE":-0.066,"Eg_PBE":0.0,"VBM_PBE0":0.21,"CBM_PBE0":0.21,"Eg_PBE0":0.0,"IsGap":0,"e":-53.077,"e_rel":0.198},{"full_name":"Sc2CO2H2_ABC_HM","name":"Sc2CO2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.273,"d":6.975,"VBM_PBE":-0.31,"CBM_PBE":0.048,"Eg_PBE":0.358,"VBM_PBE0":-0.754,"CBM_PBE0":0.588,"Eg_PBE0":1.342,"IsGap":1,"e":-49.132,"e_rel":0.0},{"full_name":"Sc2CO2H2_ABC_HMX","name":"Sc2CO2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.248,"d":7.094,"VBM_PBE":-0.604,"CBM_PBE":0.028,"Eg_PBE":0.632,"VBM_PBE0":-1.08,"CBM_PBE0":0.564,"Eg_PBE0":1.644,"IsGap":1,"e":-48.761,"e_rel":0.371},{"full_name":"Sc2CO2H2_ABC_HX","name":"Sc2CO2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.219,"d":7.224,"VBM_PBE":-0.876,"CBM_PBE":0.074,"Eg_PBE":0.95,"VBM_PBE0":-1.378,"CBM_PBE0":0.63,"Eg_PBE0":2.008,"IsGap":1,"e":-48.362,"e_rel":0.77},{"full_name":"Sc2CO2H2_ABA_H","name":"Sc2CO2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.257,"d":7.132,"VBM_PBE":-0.132,"CBM_PBE":-0.132,"Eg_PBE":0.0,"VBM_PBE0":-0.138,"CBM_PBE0":0.3,"Eg_PBE0":0.438,"IsGap":1,"e":-48.176,"e_rel":0.955},{"full_name":"Sc2CO2H2_ABA_HMX","name":"Sc2CO2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.233,"d":7.242,"VBM_PBE":-0.144,"CBM_PBE":-0.144,"Eg_PBE":0.0,"VBM_PBE0":-0.312,"CBM_PBE0":0.458,"Eg_PBE0":0.77,"IsGap":1,"e":-47.833,"e_rel":1.299},{"full_name":"Sc2CO2H2_ABA_HX","name":"Sc2CO2H2","n":1,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.207,"d":7.356,"VBM_PBE":-0.302,"CBM_PBE":-0.03,"Eg_PBE":0.272,"VBM_PBE0":-0.678,"CBM_PBE0":0.56,"Eg_PBE0":1.238,"IsGap":1,"e":-47.486,"e_rel":1.645},{"full_name":"Ta2CO2H2_ABC_HM","name":"Ta2CO2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.162,"d":7.016,"VBM_PBE":-0.289,"CBM_PBE":-0.289,"Eg_PBE":0.0,"VBM_PBE0":-0.114,"CBM_PBE0":-0.114,"Eg_PBE0":0.0,"IsGap":0,"e":-56.673,"e_rel":0.0},{"full_name":"Ta2CO2H2_ABC_HMX","name":"Ta2CO2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.088,"d":7.268,"VBM_PBE":-0.216,"CBM_PBE":-0.216,"Eg_PBE":0.0,"VBM_PBE0":0.033,"CBM_PBE0":0.033,"Eg_PBE0":0.0,"IsGap":0,"e":-56.343,"e_rel":0.329},{"full_name":"Ta2CO2H2_ABC_HX","name":"Ta2CO2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.014,"d":7.42,"VBM_PBE":-0.382,"CBM_PBE":-0.382,"Eg_PBE":0.0,"VBM_PBE0":-0.156,"CBM_PBE0":-0.156,"Eg_PBE0":0.0,"IsGap":0,"e":-56.69,"e_rel":-0.017},{"full_name":"Ta2CO2H2_ABA_H","name":"Ta2CO2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.973,"d":7.701,"VBM_PBE":-0.271,"CBM_PBE":-0.271,"Eg_PBE":0.0,"VBM_PBE0":-0.264,"CBM_PBE0":0.174,"Eg_PBE0":0.438,"IsGap":1,"e":-55.906,"e_rel":0.767},{"full_name":"Ta2CO2H2_ABA_HMX","name":"Ta2CO2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.994,"d":7.614,"VBM_PBE":-0.18,"CBM_PBE":-0.18,"Eg_PBE":0.0,"VBM_PBE0":-0.216,"CBM_PBE0":-0.216,"Eg_PBE0":0.0,"IsGap":0,"e":-56.261,"e_rel":0.412},{"full_name":"Ta2CO2H2_ABA_HX","name":"Ta2CO2H2","n":1,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.009,"d":7.543,"VBM_PBE":-0.204,"CBM_PBE":-0.204,"Eg_PBE":0.0,"VBM_PBE0":-0.008,"CBM_PBE0":-0.008,"Eg_PBE0":0.0,"IsGap":0,"e":-56.697,"e_rel":-0.025},{"full_name":"Ti2CO2H2_ABC_HM","name":"Ti2CO2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.039,"d":6.825,"VBM_PBE":-0.165,"CBM_PBE":-0.165,"Eg_PBE":0.0,"VBM_PBE0":-0.087,"CBM_PBE0":-0.087,"Eg_PBE0":0.0,"IsGap":0,"e":-51.483,"e_rel":0.0},{"full_name":"Ti2CO2H2_ABC_HMX","name":"Ti2CO2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.017,"d":6.899,"VBM_PBE":-0.032,"CBM_PBE":-0.032,"Eg_PBE":0.0,"VBM_PBE0":0.194,"CBM_PBE0":0.194,"Eg_PBE0":0.0,"IsGap":0,"e":-51.312,"e_rel":0.171},{"full_name":"Ti2CO2H2_ABC_HX","name":"Ti2CO2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.994,"d":6.991,"VBM_PBE":-0.136,"CBM_PBE":0.008,"Eg_PBE":0.144,"VBM_PBE0":-0.216,"CBM_PBE0":0.346,"Eg_PBE0":0.562,"IsGap":1,"e":-51.121,"e_rel":0.362},{"full_name":"Ti2CO2H2_ABA_H","name":"Ti2CO2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.045,"d":6.936,"VBM_PBE":-0.195,"CBM_PBE":-0.195,"Eg_PBE":0.0,"VBM_PBE0":0.014,"CBM_PBE0":0.014,"Eg_PBE0":0.0,"IsGap":0,"e":-50.408,"e_rel":1.075},{"full_name":"Ti2CO2H2_ABA_HMX","name":"Ti2CO2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.008,"d":7.063,"VBM_PBE":-0.09,"CBM_PBE":-0.09,"Eg_PBE":0.0,"VBM_PBE0":0.162,"CBM_PBE0":0.162,"Eg_PBE0":0.0,"IsGap":0,"e":-50.223,"e_rel":1.26},{"full_name":"Ti2CO2H2_ABA_HX","name":"Ti2CO2H2","n":1,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.982,"d":7.162,"VBM_PBE":0.262,"CBM_PBE":0.262,"Eg_PBE":0.0,"VBM_PBE0":0.547,"CBM_PBE0":0.547,"Eg_PBE0":0.0,"IsGap":0,"e":-50.042,"e_rel":1.441},{"full_name":"V2CO2H2_ABC_HM","name":"V2CO2H2","n":1,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.971,"d":6.587,"VBM_PBE":-0.05,"CBM_PBE":-0.05,"Eg_PBE":0.0,"VBM_PBE0":0.433,"CBM_PBE0":0.433,"Eg_PBE0":0.0,"IsGap":0,"e":-51.342,"e_rel":0.0},{"full_name":"V2CO2H2_ABC_HMX","name":"V2CO2H2","n":1,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.882,"d":6.86,"VBM_PBE":-0.245,"CBM_PBE":-0.245,"Eg_PBE":0.0,"VBM_PBE0":-0.072,"CBM_PBE0":0.286,"Eg_PBE0":0.358,"IsGap":1,"e":-50.976,"e_rel":0.367},{"full_name":"V2CO2H2_ABC_HX","name":"V2CO2H2","n":1,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.825,"d":6.983,"VBM_PBE":-0.098,"CBM_PBE":-0.098,"Eg_PBE":0.0,"VBM_PBE0":0.246,"CBM_PBE0":0.246,"Eg_PBE0":0.0,"IsGap":0,"e":-51.099,"e_rel":0.244},{"full_name":"V2CO2H2_ABA_H","name":"V2CO2H2","n":1,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.807,"d":7.128,"VBM_PBE":-0.298,"CBM_PBE":-0.298,"Eg_PBE":0.0,"VBM_PBE0":-0.21,"CBM_PBE0":0.32,"Eg_PBE0":0.53,"IsGap":1,"e":-50.671,"e_rel":0.672},{"full_name":"V2CO2H2_ABA_HMX","name":"V2CO2H2","n":1,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.805,"d":7.117,"VBM_PBE":-0.19,"CBM_PBE":-0.19,"Eg_PBE":0.0,"VBM_PBE0":0.136,"CBM_PBE0":0.136,"Eg_PBE0":0.0,"IsGap":0,"e":-50.865,"e_rel":0.477},{"full_name":"V2CO2H2_ABA_HX","name":"V2CO2H2","n":1,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.8,"d":7.115,"VBM_PBE":-0.008,"CBM_PBE":-0.008,"Eg_PBE":0.0,"VBM_PBE0":0.304,"CBM_PBE0":0.304,"Eg_PBE0":0.0,"IsGap":0,"e":-51.111,"e_rel":0.231},{"full_name":"W2CO2H2_ABC_HM","name":"W2CO2H2","n":1,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.906,"d":7.663,"VBM_PBE":-0.236,"CBM_PBE":-0.236,"Eg_PBE":0.0,"VBM_PBE0":0.115,"CBM_PBE0":0.115,"Eg_PBE0":0.0,"IsGap":0,"e":-54.369,"e_rel":0.0},{"full_name":"W2CO2H2_ABC_HMX","name":"W2CO2H2","n":1,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.93,"d":7.563,"VBM_PBE":-0.172,"CBM_PBE":-0.172,"Eg_PBE":0.0,"VBM_PBE0":-0.044,"CBM_PBE0":-0.044,"Eg_PBE0":0.0,"IsGap":0,"e":-54.681,"e_rel":-0.312},{"full_name":"W2CO2H2_ABC_HX","name":"W2CO2H2","n":1,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.958,"d":7.472,"VBM_PBE":-0.031,"CBM_PBE":-0.031,"Eg_PBE":0.0,"VBM_PBE0":0.174,"CBM_PBE0":0.174,"Eg_PBE0":0.0,"IsGap":0,"e":-54.894,"e_rel":-0.525},{"full_name":"W2CO2H2_ABA_H","name":"W2CO2H2","n":1,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.925,"d":7.622,"VBM_PBE":0.177,"CBM_PBE":0.177,"Eg_PBE":0.0,"VBM_PBE0":0.462,"CBM_PBE0":0.462,"Eg_PBE0":0.0,"IsGap":0,"e":-55.284,"e_rel":-0.915},{"full_name":"W2CO2H2_ABA_HMX","name":"W2CO2H2","n":1,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.919,"d":7.615,"VBM_PBE":-0.029,"CBM_PBE":-0.029,"Eg_PBE":0.0,"VBM_PBE0":0.18,"CBM_PBE0":0.18,"Eg_PBE0":0.0,"IsGap":0,"e":-55.424,"e_rel":-1.055},{"full_name":"W2CO2H2_ABA_HX","name":"W2CO2H2","n":1,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.938,"d":7.598,"VBM_PBE":-0.054,"CBM_PBE":-0.054,"Eg_PBE":0.0,"VBM_PBE0":0.172,"CBM_PBE0":0.172,"Eg_PBE0":0.0,"IsGap":0,"e":-55.351,"e_rel":-0.982},{"full_name":"Y2CO2H2_ABC_HM","name":"Y2CO2H2","n":1,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.563,"d":7.342,"VBM_PBE":-0.542,"CBM_PBE":-0.086,"Eg_PBE":0.456,"VBM_PBE0":-1.042,"CBM_PBE0":0.462,"Eg_PBE0":1.504,"IsGap":1,"e":-48.917,"e_rel":0.0},{"full_name":"Y2CO2H2_ABC_HMX","name":"Y2CO2H2","n":1,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.532,"d":7.462,"VBM_PBE":-0.8,"CBM_PBE":-0.078,"Eg_PBE":0.722,"VBM_PBE0":-1.344,"CBM_PBE0":0.466,"Eg_PBE0":1.81,"IsGap":1,"e":-48.616,"e_rel":0.3},{"full_name":"Y2CO2H2_ABC_HX","name":"Y2CO2H2","n":1,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.497,"d":7.591,"VBM_PBE":-0.958,"CBM_PBE":-0.022,"Eg_PBE":0.936,"VBM_PBE0":-1.576,"CBM_PBE0":0.534,"Eg_PBE0":2.11,"IsGap":1,"e":-48.3,"e_rel":0.617},{"full_name":"Y2CO2H2_ABA_H","name":"Y2CO2H2","n":1,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.536,"d":7.522,"VBM_PBE":-0.24,"CBM_PBE":-0.24,"Eg_PBE":0.0,"VBM_PBE0":-0.342,"CBM_PBE0":0.358,"Eg_PBE0":0.7,"IsGap":1,"e":-47.893,"e_rel":1.024},{"full_name":"Y2CO2H2_ABA_HMX","name":"Y2CO2H2","n":1,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.502,"d":7.639,"VBM_PBE":-0.34,"CBM_PBE":-0.156,"Eg_PBE":0.184,"VBM_PBE0":-0.738,"CBM_PBE0":0.39,"Eg_PBE0":1.128,"IsGap":1,"e":-47.634,"e_rel":1.282},{"full_name":"Y2CO2H2_ABA_HX","name":"Y2CO2H2","n":1,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.468,"d":7.745,"VBM_PBE":-0.568,"CBM_PBE":-0.106,"Eg_PBE":0.462,"VBM_PBE0":-1.03,"CBM_PBE0":0.474,"Eg_PBE0":1.504,"IsGap":1,"e":-47.376,"e_rel":1.541},{"full_name":"Zr2CO2H2_ABC_HM","name":"Zr2CO2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.291,"d":7.238,"VBM_PBE":-0.2,"CBM_PBE":-0.2,"Eg_PBE":0.0,"VBM_PBE0":-0.096,"CBM_PBE0":-0.096,"Eg_PBE0":0.0,"IsGap":0,"e":-52.852,"e_rel":0.0},{"full_name":"Zr2CO2H2_ABC_HMX","name":"Zr2CO2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.28,"d":7.277,"VBM_PBE":-0.115,"CBM_PBE":-0.115,"Eg_PBE":0.0,"VBM_PBE0":0.054,"CBM_PBE0":0.298,"Eg_PBE0":0.244,"IsGap":1,"e":-52.82,"e_rel":0.032},{"full_name":"Zr2CO2H2_ABC_HX","name":"Zr2CO2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.249,"d":7.382,"VBM_PBE":-0.304,"CBM_PBE":-0.188,"Eg_PBE":0.116,"VBM_PBE0":-0.316,"CBM_PBE0":0.13,"Eg_PBE0":0.446,"IsGap":1,"e":-52.69,"e_rel":0.162},{"full_name":"Zr2CO2H2_ABA_H","name":"Zr2CO2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.29,"d":7.375,"VBM_PBE":-0.333,"CBM_PBE":-0.333,"Eg_PBE":0.0,"VBM_PBE0":-0.233,"CBM_PBE0":-0.233,"Eg_PBE0":0.0,"IsGap":0,"e":-51.437,"e_rel":1.415},{"full_name":"Zr2CO2H2_ABA_HMX","name":"Zr2CO2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.248,"d":7.505,"VBM_PBE":-0.215,"CBM_PBE":-0.215,"Eg_PBE":0.0,"VBM_PBE0":-0.028,"CBM_PBE0":-0.028,"Eg_PBE0":0.0,"IsGap":0,"e":-51.381,"e_rel":1.471},{"full_name":"Zr2CO2H2_ABA_HX","name":"Zr2CO2H2","n":1,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.218,"d":7.599,"VBM_PBE":0.076,"CBM_PBE":0.076,"Eg_PBE":0.0,"VBM_PBE0":0.181,"CBM_PBE0":0.181,"Eg_PBE0":0.0,"IsGap":0,"e":-51.319,"e_rel":1.532},{"full_name":"Cr2NO2H2_ABC_HM","name":"Cr2NO2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.975,"d":6.593,"VBM_PBE":-0.194,"CBM_PBE":-0.194,"Eg_PBE":0.0,"VBM_PBE0":-0.126,"CBM_PBE0":-0.126,"Eg_PBE0":0.0,"IsGap":0,"e":-50.142,"e_rel":0.0},{"full_name":"Cr2NO2H2_ABC_HMX","name":"Cr2NO2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.933,"d":6.704,"VBM_PBE":0.055,"CBM_PBE":0.055,"Eg_PBE":0.0,"VBM_PBE0":0.209,"CBM_PBE0":0.209,"Eg_PBE0":0.0,"IsGap":0,"e":-49.692,"e_rel":0.45},{"full_name":"Cr2NO2H2_ABC_HX","name":"Cr2NO2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.838,"d":6.852,"VBM_PBE":-0.142,"CBM_PBE":-0.142,"Eg_PBE":0.0,"VBM_PBE0":0.198,"CBM_PBE0":0.198,"Eg_PBE0":0.0,"IsGap":0,"e":-49.131,"e_rel":1.011},{"full_name":"Cr2NO2H2_ABA_H","name":"Cr2NO2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.754,"d":6.92,"VBM_PBE":-0.089,"CBM_PBE":-0.089,"Eg_PBE":0.0,"VBM_PBE0":0.101,"CBM_PBE0":0.101,"Eg_PBE0":0.0,"IsGap":0,"e":-49.72,"e_rel":0.422},{"full_name":"Cr2NO2H2_ABA_HMX","name":"Cr2NO2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.729,"d":7.02,"VBM_PBE":0.186,"CBM_PBE":0.186,"Eg_PBE":0.0,"VBM_PBE0":0.209,"CBM_PBE0":0.209,"Eg_PBE0":0.0,"IsGap":0,"e":-49.448,"e_rel":0.694},{"full_name":"Cr2NO2H2_ABA_HX","name":"Cr2NO2H2","n":1,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.739,"d":7.079,"VBM_PBE":0.042,"CBM_PBE":0.042,"Eg_PBE":0.0,"VBM_PBE0":0.58,"CBM_PBE0":0.58,"Eg_PBE0":0.0,"IsGap":0,"e":-49.232,"e_rel":0.91},{"full_name":"Hf2NO2H2_ABC_HM","name":"Hf2NO2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.184,"d":7.107,"VBM_PBE":-0.424,"CBM_PBE":-0.424,"Eg_PBE":0.0,"VBM_PBE0":-0.213,"CBM_PBE0":-0.213,"Eg_PBE0":0.0,"IsGap":0,"e":-55.755,"e_rel":0.0},{"full_name":"Hf2NO2H2_ABC_HMX","name":"Hf2NO2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.12,"d":7.338,"VBM_PBE":-0.446,"CBM_PBE":-0.446,"Eg_PBE":0.0,"VBM_PBE0":-0.161,"CBM_PBE0":-0.161,"Eg_PBE0":0.0,"IsGap":0,"e":-55.629,"e_rel":0.126},{"full_name":"Hf2NO2H2_ABC_HX","name":"Hf2NO2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.104,"d":7.4,"VBM_PBE":-0.284,"CBM_PBE":-0.284,"Eg_PBE":0.0,"VBM_PBE0":-0.058,"CBM_PBE0":-0.058,"Eg_PBE0":0.0,"IsGap":0,"e":-55.826,"e_rel":-0.071},{"full_name":"Hf2NO2H2_ABA_H","name":"Hf2NO2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.046,"d":7.701,"VBM_PBE":-0.283,"CBM_PBE":-0.283,"Eg_PBE":0.0,"VBM_PBE0":-0.07,"CBM_PBE0":-0.07,"Eg_PBE0":0.0,"IsGap":0,"e":-54.748,"e_rel":1.007},{"full_name":"Hf2NO2H2_ABA_HMX","name":"Hf2NO2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.066,"d":7.64,"VBM_PBE":-0.263,"CBM_PBE":-0.263,"Eg_PBE":0.0,"VBM_PBE0":0.0,"CBM_PBE0":0.0,"Eg_PBE0":0.0,"IsGap":0,"e":-54.923,"e_rel":0.832},{"full_name":"Hf2NO2H2_ABA_HX","name":"Hf2NO2H2","n":1,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.082,"d":7.578,"VBM_PBE":-0.205,"CBM_PBE":-0.205,"Eg_PBE":0.0,"VBM_PBE0":-0.068,"CBM_PBE0":-0.068,"Eg_PBE0":0.0,"IsGap":0,"e":-55.141,"e_rel":0.613},{"full_name":"Mo2NO2H2_ABC_HM","name":"Mo2NO2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.821,"d":7.773,"VBM_PBE":0.404,"CBM_PBE":0.404,"Eg_PBE":0.0,"VBM_PBE0":0.85,"CBM_PBE0":0.85,"Eg_PBE0":0.0,"IsGap":0,"e":-50.876,"e_rel":0.0},{"full_name":"Mo2NO2H2_ABC_HMX","name":"Mo2NO2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.82,"d":7.848,"VBM_PBE":0.228,"CBM_PBE":0.228,"Eg_PBE":0.0,"VBM_PBE0":0.336,"CBM_PBE0":0.336,"Eg_PBE0":0.0,"IsGap":0,"e":-50.523,"e_rel":0.352},{"full_name":"Mo2NO2H2_ABC_HX","name":"Mo2NO2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.961,"d":7.363,"VBM_PBE":0.331,"CBM_PBE":0.331,"Eg_PBE":0.0,"VBM_PBE0":0.701,"CBM_PBE0":0.701,"Eg_PBE0":0.0,"IsGap":0,"e":-50.43,"e_rel":0.446},{"full_name":"Mo2NO2H2_ABA_H","name":"Mo2NO2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.846,"d":7.68,"VBM_PBE":0.443,"CBM_PBE":0.443,"Eg_PBE":0.0,"VBM_PBE0":0.831,"CBM_PBE0":0.831,"Eg_PBE0":0.0,"IsGap":0,"e":-51.496,"e_rel":-0.62},{"full_name":"Mo2NO2H2_ABA_HMX","name":"Mo2NO2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.843,"d":7.745,"VBM_PBE":0.261,"CBM_PBE":0.261,"Eg_PBE":0.0,"VBM_PBE0":0.585,"CBM_PBE0":0.585,"Eg_PBE0":0.0,"IsGap":0,"e":-51.152,"e_rel":-0.276},{"full_name":"Mo2NO2H2_ABA_HX","name":"Mo2NO2H2","n":1,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.865,"d":7.742,"VBM_PBE":0.269,"CBM_PBE":0.269,"Eg_PBE":0.0,"VBM_PBE0":0.64,"CBM_PBE0":0.64,"Eg_PBE0":0.0,"IsGap":0,"e":-50.711,"e_rel":0.165},{"full_name":"Nb2NO2H2_ABC_HM","name":"Nb2NO2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.261,"d":6.723,"VBM_PBE":-0.287,"CBM_PBE":-0.287,"Eg_PBE":0.0,"VBM_PBE0":-0.054,"CBM_PBE0":-0.054,"Eg_PBE0":0.0,"IsGap":0,"e":-52.649,"e_rel":0.0},{"full_name":"Nb2NO2H2_ABC_HMX","name":"Nb2NO2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.959,"d":7.63,"VBM_PBE":-0.397,"CBM_PBE":-0.397,"Eg_PBE":0.0,"VBM_PBE0":-0.11,"CBM_PBE0":-0.11,"Eg_PBE0":0.0,"IsGap":0,"e":-52.635,"e_rel":0.015},{"full_name":"Nb2NO2H2_ABC_HX","name":"Nb2NO2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.977,"d":7.55,"VBM_PBE":-0.629,"CBM_PBE":-0.629,"Eg_PBE":0.0,"VBM_PBE0":-0.469,"CBM_PBE0":-0.469,"Eg_PBE0":0.0,"IsGap":0,"e":-52.832,"e_rel":-0.183},{"full_name":"Nb2NO2H2_ABA_H","name":"Nb2NO2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.916,"d":7.811,"VBM_PBE":-0.181,"CBM_PBE":-0.181,"Eg_PBE":0.0,"VBM_PBE0":-0.011,"CBM_PBE0":-0.011,"Eg_PBE0":0.0,"IsGap":0,"e":-52.649,"e_rel":0.0},{"full_name":"Nb2NO2H2_ABA_HMX","name":"Nb2NO2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.954,"d":7.684,"VBM_PBE":-0.342,"CBM_PBE":-0.342,"Eg_PBE":0.0,"VBM_PBE0":-0.15,"CBM_PBE0":-0.15,"Eg_PBE0":0.0,"IsGap":0,"e":-52.882,"e_rel":-0.233},{"full_name":"Nb2NO2H2_ABA_HX","name":"Nb2NO2H2","n":1,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.968,"d":7.629,"VBM_PBE":-0.484,"CBM_PBE":-0.484,"Eg_PBE":0.0,"VBM_PBE0":-0.3,"CBM_PBE0":-0.3,"Eg_PBE0":0.0,"IsGap":0,"e":-52.945,"e_rel":-0.295},{"full_name":"Sc2NO2H2_ABC_HM","name":"Sc2NO2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.183,"d":6.932,"VBM_PBE":-0.185,"CBM_PBE":-0.185,"Eg_PBE":0.0,"VBM_PBE0":-0.338,"CBM_PBE0":-0.338,"Eg_PBE0":0.0,"IsGap":0,"e":-50.572,"e_rel":0.0},{"full_name":"Sc2NO2H2_ABC_HMX","name":"Sc2NO2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.166,"d":7.023,"VBM_PBE":-0.003,"CBM_PBE":-0.003,"Eg_PBE":0.0,"VBM_PBE0":0.429,"CBM_PBE0":0.429,"Eg_PBE0":0.0,"IsGap":0,"e":-50.335,"e_rel":0.236},{"full_name":"Sc2NO2H2_ABC_HX","name":"Sc2NO2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.144,"d":7.129,"VBM_PBE":0.154,"CBM_PBE":0.154,"Eg_PBE":0.0,"VBM_PBE0":-0.204,"CBM_PBE0":-0.204,"Eg_PBE0":0.0,"IsGap":0,"e":-50.053,"e_rel":0.518},{"full_name":"Sc2NO2H2_ABA_H","name":"Sc2NO2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.168,"d":7.085,"VBM_PBE":-0.36,"CBM_PBE":-0.36,"Eg_PBE":0.0,"VBM_PBE0":-0.161,"CBM_PBE0":-0.161,"Eg_PBE0":0.0,"IsGap":0,"e":-49.651,"e_rel":0.92},{"full_name":"Sc2NO2H2_ABA_HMX","name":"Sc2NO2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.153,"d":7.175,"VBM_PBE":-0.239,"CBM_PBE":-0.239,"Eg_PBE":0.0,"VBM_PBE0":0.006,"CBM_PBE0":0.006,"Eg_PBE0":0.0,"IsGap":0,"e":-49.432,"e_rel":1.139},{"full_name":"Sc2NO2H2_ABA_HX","name":"Sc2NO2H2","n":1,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.124,"d":7.273,"VBM_PBE":-0.126,"CBM_PBE":-0.126,"Eg_PBE":0.0,"VBM_PBE0":0.073,"CBM_PBE0":0.073,"Eg_PBE0":0.0,"IsGap":0,"e":-49.147,"e_rel":1.425},{"full_name":"Ta2NO2H2_ABC_HM","name":"Ta2NO2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.254,"d":6.644,"VBM_PBE":-0.285,"CBM_PBE":-0.285,"Eg_PBE":0.0,"VBM_PBE0":-0.095,"CBM_PBE0":-0.095,"Eg_PBE0":0.0,"IsGap":0,"e":-55.58,"e_rel":0.0},{"full_name":"Ta2NO2H2_ABC_HMX","name":"Ta2NO2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.922,"d":7.701,"VBM_PBE":-0.436,"CBM_PBE":-0.436,"Eg_PBE":0.0,"VBM_PBE0":-0.255,"CBM_PBE0":-0.255,"Eg_PBE0":0.0,"IsGap":0,"e":-55.828,"e_rel":-0.249},{"full_name":"Ta2NO2H2_ABC_HX","name":"Ta2NO2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.951,"d":7.563,"VBM_PBE":-0.663,"CBM_PBE":-0.663,"Eg_PBE":0.0,"VBM_PBE0":-0.43,"CBM_PBE0":-0.43,"Eg_PBE0":0.0,"IsGap":0,"e":-56.115,"e_rel":-0.536},{"full_name":"Ta2NO2H2_ABA_H","name":"Ta2NO2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.884,"d":7.856,"VBM_PBE":-0.222,"CBM_PBE":-0.222,"Eg_PBE":0.0,"VBM_PBE0":0.237,"CBM_PBE0":0.237,"Eg_PBE0":0.0,"IsGap":0,"e":-55.887,"e_rel":-0.307},{"full_name":"Ta2NO2H2_ABA_HMX","name":"Ta2NO2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.925,"d":7.71,"VBM_PBE":-0.318,"CBM_PBE":-0.318,"Eg_PBE":0.0,"VBM_PBE0":-0.112,"CBM_PBE0":-0.112,"Eg_PBE0":0.0,"IsGap":0,"e":-56.198,"e_rel":-0.618},{"full_name":"Ta2NO2H2_ABA_HX","name":"Ta2NO2H2","n":1,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.944,"d":7.636,"VBM_PBE":-0.501,"CBM_PBE":-0.501,"Eg_PBE":0.0,"VBM_PBE0":-0.376,"CBM_PBE0":-0.376,"Eg_PBE0":0.0,"IsGap":0,"e":-56.335,"e_rel":-0.755},{"full_name":"Ti2NO2H2_ABC_HM","name":"Ti2NO2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.016,"d":6.728,"VBM_PBE":-0.095,"CBM_PBE":-0.095,"Eg_PBE":0.0,"VBM_PBE0":0.111,"CBM_PBE0":0.111,"Eg_PBE0":0.0,"IsGap":0,"e":-52.017,"e_rel":0.0},{"full_name":"Ti2NO2H2_ABC_HMX","name":"Ti2NO2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.957,"d":6.925,"VBM_PBE":-0.088,"CBM_PBE":-0.088,"Eg_PBE":0.0,"VBM_PBE0":0.244,"CBM_PBE0":0.244,"Eg_PBE0":0.0,"IsGap":0,"e":-51.762,"e_rel":0.256},{"full_name":"Ti2NO2H2_ABC_HX","name":"Ti2NO2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.92,"d":7.04,"VBM_PBE":0.004,"CBM_PBE":0.004,"Eg_PBE":0.0,"VBM_PBE0":-0.16,"CBM_PBE0":0.118,"Eg_PBE0":0.278,"IsGap":1,"e":-51.786,"e_rel":0.231},{"full_name":"Ti2NO2H2_ABA_H","name":"Ti2NO2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.909,"d":7.164,"VBM_PBE":-0.126,"CBM_PBE":-0.126,"Eg_PBE":0.0,"VBM_PBE0":0.036,"CBM_PBE0":0.036,"Eg_PBE0":0.0,"IsGap":0,"e":-51.157,"e_rel":0.86},{"full_name":"Ti2NO2H2_ABA_HMX","name":"Ti2NO2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.909,"d":7.163,"VBM_PBE":-0.072,"CBM_PBE":-0.072,"Eg_PBE":0.0,"VBM_PBE0":0.264,"CBM_PBE0":0.264,"Eg_PBE0":0.0,"IsGap":0,"e":-51.248,"e_rel":0.769},{"full_name":"Ti2NO2H2_ABA_HX","name":"Ti2NO2H2","n":1,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.908,"d":7.168,"VBM_PBE":0.079,"CBM_PBE":0.079,"Eg_PBE":0.0,"VBM_PBE0":0.295,"CBM_PBE0":0.295,"Eg_PBE0":0.0,"IsGap":0,"e":-51.352,"e_rel":0.665},{"full_name":"V2NO2H2_ABC_HM","name":"V2NO2H2","n":1,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.002,"d":6.401,"VBM_PBE":-0.041,"CBM_PBE":-0.041,"Eg_PBE":0.0,"VBM_PBE0":0.287,"CBM_PBE0":0.287,"Eg_PBE0":0.0,"IsGap":0,"e":-51.383,"e_rel":0.0},{"full_name":"V2NO2H2_ABC_HMX","name":"V2NO2H2","n":1,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.786,"d":7.056,"VBM_PBE":-0.406,"CBM_PBE":-0.406,"Eg_PBE":0.0,"VBM_PBE0":-0.112,"CBM_PBE0":-0.112,"Eg_PBE0":0.0,"IsGap":0,"e":-50.981,"e_rel":0.402},{"full_name":"V2NO2H2_ABC_HX","name":"V2NO2H2","n":1,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.774,"d":7.046,"VBM_PBE":-0.508,"CBM_PBE":-0.508,"Eg_PBE":0.0,"VBM_PBE0":-0.433,"CBM_PBE0":-0.433,"Eg_PBE0":0.0,"IsGap":0,"e":-51.217,"e_rel":0.166},{"full_name":"V2NO2H2_ABA_H","name":"V2NO2H2","n":1,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.776,"d":7.098,"VBM_PBE":-0.104,"CBM_PBE":-0.104,"Eg_PBE":0.0,"VBM_PBE0":0.176,"CBM_PBE0":0.176,"Eg_PBE0":0.0,"IsGap":0,"e":-51.157,"e_rel":0.226},{"full_name":"V2NO2H2_ABA_HMX","name":"V2NO2H2","n":1,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.768,"d":7.106,"VBM_PBE":-0.194,"CBM_PBE":-0.194,"Eg_PBE":0.0,"VBM_PBE0":-0.012,"CBM_PBE0":-0.012,"Eg_PBE0":0.0,"IsGap":0,"e":-51.318,"e_rel":0.065},{"full_name":"V2NO2H2_ABA_HX","name":"V2NO2H2","n":1,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.762,"d":7.104,"VBM_PBE":-0.3,"CBM_PBE":-0.3,"Eg_PBE":0.0,"VBM_PBE0":-0.215,"CBM_PBE0":-0.215,"Eg_PBE0":0.0,"IsGap":0,"e":-51.442,"e_rel":-0.058},{"full_name":"W2NO2H2_ABC_HM","name":"W2NO2H2","n":1,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.805,"d":7.922,"VBM_PBE":0.149,"CBM_PBE":0.149,"Eg_PBE":0.0,"VBM_PBE0":0.539,"CBM_PBE0":0.539,"Eg_PBE0":0.0,"IsGap":0,"e":-54.053,"e_rel":0.0},{"full_name":"W2NO2H2_ABC_HMX","name":"W2NO2H2","n":1,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.807,"d":7.981,"VBM_PBE":-0.144,"CBM_PBE":-0.144,"Eg_PBE":0.0,"VBM_PBE0":0.111,"CBM_PBE0":0.111,"Eg_PBE0":0.0,"IsGap":0,"e":-53.702,"e_rel":0.351},{"full_name":"W2NO2H2_ABC_HX","name":"W2NO2H2","n":1,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.804,"d":8.062,"VBM_PBE":-0.163,"CBM_PBE":-0.163,"Eg_PBE":0.0,"VBM_PBE0":0.232,"CBM_PBE0":0.232,"Eg_PBE0":0.0,"IsGap":0,"e":-53.193,"e_rel":0.86},{"full_name":"W2NO2H2_ABA_H","name":"W2NO2H2","n":1,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.825,"d":7.841,"VBM_PBE":0.246,"CBM_PBE":0.246,"Eg_PBE":0.0,"VBM_PBE0":0.519,"CBM_PBE0":0.519,"Eg_PBE0":0.0,"IsGap":0,"e":-54.626,"e_rel":-0.573},{"full_name":"W2NO2H2_ABA_HMX","name":"W2NO2H2","n":1,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.822,"d":7.906,"VBM_PBE":0.085,"CBM_PBE":0.085,"Eg_PBE":0.0,"VBM_PBE0":0.436,"CBM_PBE0":0.436,"Eg_PBE0":0.0,"IsGap":0,"e":-54.319,"e_rel":-0.266},{"full_name":"W2NO2H2_ABA_HX","name":"W2NO2H2","n":1,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.823,"d":7.994,"VBM_PBE":0.006,"CBM_PBE":0.006,"Eg_PBE":0.0,"VBM_PBE0":0.472,"CBM_PBE0":0.472,"Eg_PBE0":0.0,"IsGap":0,"e":-53.841,"e_rel":0.212},{"full_name":"Y2NO2H2_ABC_HM","name":"Y2NO2H2","n":1,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.453,"d":7.323,"VBM_PBE":-0.239,"CBM_PBE":-0.239,"Eg_PBE":0.0,"VBM_PBE0":-0.28,"CBM_PBE0":-0.28,"Eg_PBE0":0.0,"IsGap":0,"e":-50.276,"e_rel":0.0},{"full_name":"Y2NO2H2_ABC_HMX","name":"Y2NO2H2","n":1,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.439,"d":7.4,"VBM_PBE":-0.056,"CBM_PBE":-0.056,"Eg_PBE":0.0,"VBM_PBE0":-0.251,"CBM_PBE0":-0.251,"Eg_PBE0":0.0,"IsGap":0,"e":-50.11,"e_rel":0.166},{"full_name":"Y2NO2H2_ABC_HX","name":"Y2NO2H2","n":1,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.41,"d":7.505,"VBM_PBE":0.036,"CBM_PBE":0.036,"Eg_PBE":0.0,"VBM_PBE0":-0.304,"CBM_PBE0":-0.18,"Eg_PBE0":0.124,"IsGap":1,"e":-49.915,"e_rel":0.362},{"full_name":"Y2NO2H2_ABA_H","name":"Y2NO2H2","n":1,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.425,"d":7.522,"VBM_PBE":-0.314,"CBM_PBE":-0.314,"Eg_PBE":0.0,"VBM_PBE0":-0.208,"CBM_PBE0":-0.208,"Eg_PBE0":0.0,"IsGap":0,"e":-49.186,"e_rel":1.091},{"full_name":"Y2NO2H2_ABA_HMX","name":"Y2NO2H2","n":1,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.413,"d":7.604,"VBM_PBE":-0.251,"CBM_PBE":-0.251,"Eg_PBE":0.0,"VBM_PBE0":-0.007,"CBM_PBE0":-0.007,"Eg_PBE0":0.0,"IsGap":0,"e":-49.09,"e_rel":1.187},{"full_name":"Y2NO2H2_ABA_HX","name":"Y2NO2H2","n":1,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.377,"d":7.681,"VBM_PBE":-0.091,"CBM_PBE":-0.091,"Eg_PBE":0.0,"VBM_PBE0":0.058,"CBM_PBE0":0.058,"Eg_PBE0":0.0,"IsGap":0,"e":-48.892,"e_rel":1.384},{"full_name":"Zr2NO2H2_ABC_HM","name":"Zr2NO2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.241,"d":7.196,"VBM_PBE":-0.293,"CBM_PBE":-0.293,"Eg_PBE":0.0,"VBM_PBE0":-0.104,"CBM_PBE0":-0.104,"Eg_PBE0":0.0,"IsGap":0,"e":-53.055,"e_rel":0.0},{"full_name":"Zr2NO2H2_ABC_HMX","name":"Zr2NO2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.188,"d":7.38,"VBM_PBE":-0.24,"CBM_PBE":-0.24,"Eg_PBE":0.0,"VBM_PBE0":0.077,"CBM_PBE0":0.077,"Eg_PBE0":0.0,"IsGap":0,"e":-52.89,"e_rel":0.165},{"full_name":"Zr2NO2H2_ABC_HX","name":"Zr2NO2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.163,"d":7.466,"VBM_PBE":-0.193,"CBM_PBE":-0.193,"Eg_PBE":0.0,"VBM_PBE0":0.048,"CBM_PBE0":0.048,"Eg_PBE0":0.0,"IsGap":0,"e":-53.031,"e_rel":0.025},{"full_name":"Zr2NO2H2_ABA_H","name":"Zr2NO2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.104,"d":7.766,"VBM_PBE":-0.256,"CBM_PBE":-0.256,"Eg_PBE":0.0,"VBM_PBE0":0.001,"CBM_PBE0":0.001,"Eg_PBE0":0.0,"IsGap":0,"e":-52.056,"e_rel":0.999},{"full_name":"Zr2NO2H2_ABA_HMX","name":"Zr2NO2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.126,"d":7.696,"VBM_PBE":-0.188,"CBM_PBE":-0.188,"Eg_PBE":0.0,"VBM_PBE0":0.003,"CBM_PBE0":0.003,"Eg_PBE0":0.0,"IsGap":0,"e":-52.197,"e_rel":0.858},{"full_name":"Zr2NO2H2_ABA_HX","name":"Zr2NO2H2","n":1,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.143,"d":7.635,"VBM_PBE":-0.088,"CBM_PBE":-0.088,"Eg_PBE":0.0,"VBM_PBE0":0.187,"CBM_PBE0":0.187,"Eg_PBE0":0.0,"IsGap":0,"e":-52.396,"e_rel":0.659},{"full_name":"Cr2CS2_ABC_HM","name":"Cr2CS2","n":1,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.037,"d":5.16,"VBM_PBE":-2.014,"CBM_PBE":-2.014,"Eg_PBE":0.0,"VBM_PBE0":-2.821,"CBM_PBE0":-2.821,"Eg_PBE0":0.0,"IsGap":0,"e":-38.188,"e_rel":0.0},{"full_name":"Cr2CS2_ABC_HMX","name":"Cr2CS2","n":1,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.962,"d":5.306,"VBM_PBE":-1.798,"CBM_PBE":-1.686,"Eg_PBE":0.112,"VBM_PBE0":-2.635,"CBM_PBE0":-2.126,"Eg_PBE0":0.509,"IsGap":1,"e":-38.192,"e_rel":-0.004},{"full_name":"Cr2CS2_ABC_HX","name":"Cr2CS2","n":1,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.928,"d":5.387,"VBM_PBE":-1.859,"CBM_PBE":-1.859,"Eg_PBE":0.0,"VBM_PBE0":-2.212,"CBM_PBE0":-2.212,"Eg_PBE0":0.0,"IsGap":0,"e":-38.403,"e_rel":-0.215},{"full_name":"Cr2CS2_ABA_H","name":"Cr2CS2","n":1,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.884,"d":5.625,"VBM_PBE":-1.515,"CBM_PBE":-1.515,"Eg_PBE":0.0,"VBM_PBE0":-1.861,"CBM_PBE0":-1.861,"Eg_PBE0":0.0,"IsGap":0,"e":-37.966,"e_rel":0.222},{"full_name":"Cr2CS2_ABA_HMX","name":"Cr2CS2","n":1,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.887,"d":5.597,"VBM_PBE":-1.67,"CBM_PBE":-1.67,"Eg_PBE":0.0,"VBM_PBE0":-2.006,"CBM_PBE0":-2.006,"Eg_PBE0":0.0,"IsGap":0,"e":-38.172,"e_rel":0.016},{"full_name":"Cr2CS2_ABA_HX","name":"Cr2CS2","n":1,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.879,"d":5.593,"VBM_PBE":-1.67,"CBM_PBE":-1.67,"Eg_PBE":0.0,"VBM_PBE0":-1.948,"CBM_PBE0":-1.402,"Eg_PBE0":0.546,"IsGap":1,"e":-38.392,"e_rel":-0.204},{"full_name":"Hf2CS2_ABC_HM","name":"Hf2CS2","n":1,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.441,"d":5.732,"VBM_PBE":-3.022,"CBM_PBE":-3.022,"Eg_PBE":0.0,"VBM_PBE0":-3.451,"CBM_PBE0":-2.929,"Eg_PBE0":0.522,"IsGap":1,"e":-43.538,"e_rel":0.0},{"full_name":"Hf2CS2_ABC_HMX","name":"Hf2CS2","n":1,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.414,"d":5.845,"VBM_PBE":-3.279,"CBM_PBE":-3.279,"Eg_PBE":0.0,"VBM_PBE0":-4.027,"CBM_PBE0":-3.123,"Eg_PBE0":0.904,"IsGap":1,"e":-42.994,"e_rel":0.545},{"full_name":"Hf2CS2_ABC_HX","name":"Hf2CS2","n":1,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.382,"d":5.978,"VBM_PBE":-3.579,"CBM_PBE":-3.449,"Eg_PBE":0.13,"VBM_PBE0":-4.557,"CBM_PBE0":-3.337,"Eg_PBE0":1.22,"IsGap":1,"e":-42.332,"e_rel":1.207},{"full_name":"Hf2CS2_ABA_H","name":"Hf2CS2","n":1,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.446,"d":5.914,"VBM_PBE":-2.561,"CBM_PBE":-2.561,"Eg_PBE":0.0,"VBM_PBE0":-2.899,"CBM_PBE0":-2.362,"Eg_PBE0":0.537,"IsGap":1,"e":-42.393,"e_rel":1.145},{"full_name":"Hf2CS2_ABA_HMX","name":"Hf2CS2","n":1,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.415,"d":6.019,"VBM_PBE":-2.823,"CBM_PBE":-2.823,"Eg_PBE":0.0,"VBM_PBE0":-3.597,"CBM_PBE0":-2.462,"Eg_PBE0":1.135,"IsGap":1,"e":-41.86,"e_rel":1.678},{"full_name":"Hf2CS2_ABA_HX","name":"Hf2CS2","n":1,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.377,"d":6.157,"VBM_PBE":-3.177,"CBM_PBE":-2.917,"Eg_PBE":0.26,"VBM_PBE0":-4.067,"CBM_PBE0":-2.557,"Eg_PBE0":1.51,"IsGap":1,"e":-41.297,"e_rel":2.242},{"full_name":"Mo2CS2_ABC_HM","name":"Mo2CS2","n":1,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.247,"d":5.424,"VBM_PBE":-1.628,"CBM_PBE":-1.628,"Eg_PBE":0.0,"VBM_PBE0":-1.83,"CBM_PBE0":-1.83,"Eg_PBE0":0.0,"IsGap":0,"e":-40.822,"e_rel":0.0},{"full_name":"Mo2CS2_ABC_HMX","name":"Mo2CS2","n":1,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.105,"d":5.817,"VBM_PBE":-1.46,"CBM_PBE":-1.46,"Eg_PBE":0.0,"VBM_PBE0":-1.654,"CBM_PBE0":-1.654,"Eg_PBE0":0.0,"IsGap":0,"e":-41.046,"e_rel":-0.224},{"full_name":"Mo2CS2_ABC_HX","name":"Mo2CS2","n":1,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.083,"d":5.851,"VBM_PBE":-1.684,"CBM_PBE":-1.684,"Eg_PBE":0.0,"VBM_PBE0":-2.3,"CBM_PBE0":-1.872,"Eg_PBE0":0.428,"IsGap":1,"e":-41.56,"e_rel":-0.738},{"full_name":"Mo2CS2_ABA_H","name":"Mo2CS2","n":1,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.048,"d":6.093,"VBM_PBE":-1.359,"CBM_PBE":-1.359,"Eg_PBE":0.0,"VBM_PBE0":-1.275,"CBM_PBE0":-1.275,"Eg_PBE0":0.0,"IsGap":0,"e":-40.785,"e_rel":0.037},{"full_name":"Mo2CS2_ABA_HMX","name":"Mo2CS2","n":1,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.063,"d":6.021,"VBM_PBE":-1.658,"CBM_PBE":-1.658,"Eg_PBE":0.0,"VBM_PBE0":-1.887,"CBM_PBE0":-1.887,"Eg_PBE0":0.0,"IsGap":0,"e":-41.178,"e_rel":-0.356},{"full_name":"Mo2CS2_ABA_HX","name":"Mo2CS2","n":1,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.055,"d":6.011,"VBM_PBE":-1.529,"CBM_PBE":-1.529,"Eg_PBE":0.0,"VBM_PBE0":-1.782,"CBM_PBE0":-1.25,"Eg_PBE0":0.532,"IsGap":1,"e":-41.695,"e_rel":-0.873},{"full_name":"Nb2CS2_ABC_HM","name":"Nb2CS2","n":1,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.285,"d":5.699,"VBM_PBE":-2.422,"CBM_PBE":-2.422,"Eg_PBE":0.0,"VBM_PBE0":-2.555,"CBM_PBE0":-2.555,"Eg_PBE0":0.0,"IsGap":0,"e":-41.977,"e_rel":0.0},{"full_name":"Nb2CS2_ABC_HMX","name":"Nb2CS2","n":1,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.279,"d":5.704,"VBM_PBE":-2.661,"CBM_PBE":-2.432,"Eg_PBE":0.229,"VBM_PBE0":-2.949,"CBM_PBE0":-2.222,"Eg_PBE0":0.727,"IsGap":1,"e":-42.012,"e_rel":-0.036},{"full_name":"Nb2CS2_ABC_HX","name":"Nb2CS2","n":1,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.248,"d":5.815,"VBM_PBE":-2.891,"CBM_PBE":-2.585,"Eg_PBE":0.306,"VBM_PBE0":-3.093,"CBM_PBE0":-2.238,"Eg_PBE0":0.855,"IsGap":1,"e":-41.824,"e_rel":0.152},{"full_name":"Nb2CS2_ABA_H","name":"Nb2CS2","n":1,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.272,"d":5.93,"VBM_PBE":-2.023,"CBM_PBE":-2.023,"Eg_PBE":0.0,"VBM_PBE0":-1.925,"CBM_PBE0":-1.925,"Eg_PBE0":0.0,"IsGap":0,"e":-40.674,"e_rel":1.303},{"full_name":"Nb2CS2_ABA_HMX","name":"Nb2CS2","n":1,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.235,"d":6.023,"VBM_PBE":-2.314,"CBM_PBE":-2.314,"Eg_PBE":0.0,"VBM_PBE0":-2.417,"CBM_PBE0":-2.417,"Eg_PBE0":0.0,"IsGap":0,"e":-40.722,"e_rel":1.255},{"full_name":"Nb2CS2_ABA_HX","name":"Nb2CS2","n":1,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.204,"d":6.103,"VBM_PBE":-2.762,"CBM_PBE":-2.762,"Eg_PBE":0.0,"VBM_PBE0":-3.06,"CBM_PBE0":-3.06,"Eg_PBE0":0.0,"IsGap":0,"e":-40.655,"e_rel":1.322},{"full_name":"Sc2CS2_ABC_HM","name":"Sc2CS2","n":1,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.482,"d":5.691,"VBM_PBE":-4.139,"CBM_PBE":-4.139,"Eg_PBE":0.0,"VBM_PBE0":-4.797,"CBM_PBE0":-4.797,"Eg_PBE0":0.0,"IsGap":0,"e":-33.831,"e_rel":0.0},{"full_name":"Sc2CS2_ABC_HMX","name":"Sc2CS2","n":1,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.775,"d":4.672,"VBM_PBE":-3.013,"CBM_PBE":-1.436,"Eg_PBE":1.577,"VBM_PBE0":-3.953,"CBM_PBE0":-0.72,"Eg_PBE0":3.233,"IsGap":1,"e":-35.103,"e_rel":-1.272},{"full_name":"Sc2CS2_ABC_HX","name":"Sc2CS2","n":1,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.685,"d":4.981,"VBM_PBE":-3.559,"CBM_PBE":-2.122,"Eg_PBE":1.437,"VBM_PBE0":-4.587,"CBM_PBE0":-1.576,"Eg_PBE0":3.011,"IsGap":1,"e":-34.707,"e_rel":-0.876},{"full_name":"Sc2CS2_ABA_H","name":"Sc2CS2","n":1,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.486,"d":5.888,"VBM_PBE":-3.987,"CBM_PBE":-3.987,"Eg_PBE":0.0,"VBM_PBE0":-4.577,"CBM_PBE0":-4.577,"Eg_PBE0":0.0,"IsGap":0,"e":-33.314,"e_rel":0.517},{"full_name":"Sc2CS2_ABA_HMX","name":"Sc2CS2","n":1,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.744,"d":5.085,"VBM_PBE":-2.741,"CBM_PBE":-1.514,"Eg_PBE":1.227,"VBM_PBE0":-3.637,"CBM_PBE0":-0.724,"Eg_PBE0":2.913,"IsGap":1,"e":-33.767,"e_rel":0.064},{"full_name":"Sc2CS2_ABA_HX","name":"Sc2CS2","n":1,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.692,"d":5.169,"VBM_PBE":-3.271,"CBM_PBE":-1.624,"Eg_PBE":1.647,"VBM_PBE0":-4.303,"CBM_PBE0":-0.934,"Eg_PBE0":3.369,"IsGap":1,"e":-33.672,"e_rel":0.159},{"full_name":"Ta2CS2_ABC_HM","name":"Ta2CS2","n":1,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.284,"d":5.621,"VBM_PBE":-2.125,"CBM_PBE":-2.125,"Eg_PBE":0.0,"VBM_PBE0":-2.214,"CBM_PBE0":-2.214,"Eg_PBE0":0.0,"IsGap":0,"e":-45.874,"e_rel":0.0},{"full_name":"Ta2CS2_ABC_HMX","name":"Ta2CS2","n":1,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.267,"d":5.672,"VBM_PBE":-2.23,"CBM_PBE":-1.934,"Eg_PBE":0.296,"VBM_PBE0":-2.486,"CBM_PBE0":-1.692,"Eg_PBE0":0.794,"IsGap":1,"e":-45.912,"e_rel":-0.038},{"full_name":"Ta2CS2_ABC_HX","name":"Ta2CS2","n":1,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.232,"d":5.791,"VBM_PBE":-2.496,"CBM_PBE":-2.096,"Eg_PBE":0.4,"VBM_PBE0":-2.663,"CBM_PBE0":-1.722,"Eg_PBE0":0.941,"IsGap":1,"e":-45.67,"e_rel":0.204},{"full_name":"Ta2CS2_ABA_H","name":"Ta2CS2","n":1,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.265,"d":5.882,"VBM_PBE":-1.652,"CBM_PBE":-1.652,"Eg_PBE":0.0,"VBM_PBE0":-1.579,"CBM_PBE0":-1.579,"Eg_PBE0":0.0,"IsGap":0,"e":-44.553,"e_rel":1.321},{"full_name":"Ta2CS2_ABA_HMX","name":"Ta2CS2","n":1,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.225,"d":5.988,"VBM_PBE":-2.053,"CBM_PBE":-2.053,"Eg_PBE":0.0,"VBM_PBE0":-2.193,"CBM_PBE0":-2.193,"Eg_PBE0":0.0,"IsGap":0,"e":-44.554,"e_rel":1.32},{"full_name":"Ta2CS2_ABA_HX","name":"Ta2CS2","n":1,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.192,"d":6.08,"VBM_PBE":-2.599,"CBM_PBE":-2.599,"Eg_PBE":0.0,"VBM_PBE0":-2.919,"CBM_PBE0":-2.919,"Eg_PBE0":0.0,"IsGap":0,"e":-44.422,"e_rel":1.451},{"full_name":"Ti2CS2_ABC_HM","name":"Ti2CS2","n":1,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.193,"d":5.539,"VBM_PBE":-3.029,"CBM_PBE":-3.029,"Eg_PBE":0.0,"VBM_PBE0":-3.057,"CBM_PBE0":-3.057,"Eg_PBE0":0.0,"IsGap":0,"e":-38.418,"e_rel":0.0},{"full_name":"Ti2CS2_ABC_HMX","name":"Ti2CS2","n":1,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.185,"d":5.593,"VBM_PBE":-3.16,"CBM_PBE":-3.16,"Eg_PBE":0.0,"VBM_PBE0":-3.246,"CBM_PBE0":-3.246,"Eg_PBE0":0.0,"IsGap":0,"e":-37.94,"e_rel":0.478},{"full_name":"Ti2CS2_ABC_HX","name":"Ti2CS2","n":1,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.181,"d":5.663,"VBM_PBE":-3.381,"CBM_PBE":-3.381,"Eg_PBE":0.0,"VBM_PBE0":-4.123,"CBM_PBE0":-3.259,"Eg_PBE0":0.864,"IsGap":1,"e":-37.355,"e_rel":1.063},{"full_name":"Ti2CS2_ABA_H","name":"Ti2CS2","n":1,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.214,"d":5.668,"VBM_PBE":-2.704,"CBM_PBE":-2.704,"Eg_PBE":0.0,"VBM_PBE0":-2.604,"CBM_PBE0":-2.604,"Eg_PBE0":0.0,"IsGap":0,"e":-37.397,"e_rel":1.021},{"full_name":"Ti2CS2_ABA_HMX","name":"Ti2CS2","n":1,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.209,"d":5.716,"VBM_PBE":-2.832,"CBM_PBE":-2.832,"Eg_PBE":0.0,"VBM_PBE0":-3.325,"CBM_PBE0":-2.494,"Eg_PBE0":0.831,"IsGap":1,"e":-36.909,"e_rel":1.508},{"full_name":"Ti2CS2_ABA_HX","name":"Ti2CS2","n":1,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.185,"d":5.836,"VBM_PBE":-3.123,"CBM_PBE":-2.993,"Eg_PBE":0.13,"VBM_PBE0":-3.905,"CBM_PBE0":-2.529,"Eg_PBE0":1.376,"IsGap":1,"e":-36.399,"e_rel":2.019},{"full_name":"V2CS2_ABC_HM","name":"V2CS2","n":1,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.052,"d":5.353,"VBM_PBE":-2.218,"CBM_PBE":-2.218,"Eg_PBE":0.0,"VBM_PBE0":-2.17,"CBM_PBE0":-2.17,"Eg_PBE0":0.0,"IsGap":0,"e":-39.376,"e_rel":0.0},{"full_name":"V2CS2_ABC_HMX","name":"V2CS2","n":1,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.057,"d":5.339,"VBM_PBE":-2.543,"CBM_PBE":-2.278,"Eg_PBE":0.265,"VBM_PBE0":-2.783,"CBM_PBE0":-1.988,"Eg_PBE0":0.795,"IsGap":1,"e":-39.294,"e_rel":0.082},{"full_name":"V2CS2_ABC_HX","name":"V2CS2","n":1,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.033,"d":5.425,"VBM_PBE":-2.647,"CBM_PBE":-2.37,"Eg_PBE":0.277,"VBM_PBE0":-2.805,"CBM_PBE0":-2.008,"Eg_PBE0":0.797,"IsGap":1,"e":-39.107,"e_rel":0.269},{"full_name":"V2CS2_ABA_H","name":"V2CS2","n":1,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.052,"d":5.529,"VBM_PBE":-1.886,"CBM_PBE":-1.886,"Eg_PBE":0.0,"VBM_PBE0":-2.244,"CBM_PBE0":-1.37,"Eg_PBE0":0.874,"IsGap":1,"e":-38.32,"e_rel":1.055},{"full_name":"V2CS2_ABA_HMX","name":"V2CS2","n":1,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.025,"d":5.612,"VBM_PBE":-2.14,"CBM_PBE":-2.14,"Eg_PBE":0.0,"VBM_PBE0":-2.811,"CBM_PBE0":-1.636,"Eg_PBE0":1.175,"IsGap":1,"e":-38.192,"e_rel":1.184},{"full_name":"V2CS2_ABA_HX","name":"V2CS2","n":1,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.997,"d":5.701,"VBM_PBE":-2.476,"CBM_PBE":-2.476,"Eg_PBE":0.0,"VBM_PBE0":-2.21,"CBM_PBE0":-2.006,"Eg_PBE0":0.204,"IsGap":1,"e":-38.036,"e_rel":1.339},{"full_name":"W2CS2_ABC_HM","name":"W2CS2","n":1,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.268,"d":5.391,"VBM_PBE":-1.367,"CBM_PBE":-1.367,"Eg_PBE":0.0,"VBM_PBE0":-1.568,"CBM_PBE0":-1.568,"Eg_PBE0":0.0,"IsGap":0,"e":-44.712,"e_rel":0.0},{"full_name":"W2CS2_ABC_HMX","name":"W2CS2","n":1,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.092,"d":5.891,"VBM_PBE":-1.276,"CBM_PBE":-1.276,"Eg_PBE":0.0,"VBM_PBE0":-1.433,"CBM_PBE0":-1.433,"Eg_PBE0":0.0,"IsGap":0,"e":-44.84,"e_rel":-0.129},{"full_name":"W2CS2_ABC_HX","name":"W2CS2","n":1,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.068,"d":5.943,"VBM_PBE":-1.622,"CBM_PBE":-1.622,"Eg_PBE":0.0,"VBM_PBE0":-2.038,"CBM_PBE0":-1.44,"Eg_PBE0":0.598,"IsGap":1,"e":-45.427,"e_rel":-0.716},{"full_name":"W2CS2_ABA_H","name":"W2CS2","n":1,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.051,"d":6.12,"VBM_PBE":-1.088,"CBM_PBE":-1.088,"Eg_PBE":0.0,"VBM_PBE0":-1.492,"CBM_PBE0":-0.932,"Eg_PBE0":0.56,"IsGap":1,"e":-44.746,"e_rel":-0.034},{"full_name":"W2CS2_ABA_HMX","name":"W2CS2","n":1,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.067,"d":6.048,"VBM_PBE":-1.455,"CBM_PBE":-1.455,"Eg_PBE":0.0,"VBM_PBE0":-1.624,"CBM_PBE0":-1.624,"Eg_PBE0":0.0,"IsGap":0,"e":-45.218,"e_rel":-0.506},{"full_name":"W2CS2_ABA_HX","name":"W2CS2","n":1,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.057,"d":6.042,"VBM_PBE":-1.235,"CBM_PBE":-1.235,"Eg_PBE":0.0,"VBM_PBE0":-1.48,"CBM_PBE0":-0.928,"Eg_PBE0":0.552,"IsGap":1,"e":-45.835,"e_rel":-1.124},{"full_name":"Y2CS2_ABC_HM","name":"Y2CS2","n":1,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.821,"d":5.86,"VBM_PBE":-4.233,"CBM_PBE":-4.233,"Eg_PBE":0.0,"VBM_PBE0":-4.924,"CBM_PBE0":-4.924,"Eg_PBE0":0.0,"IsGap":0,"e":-34.059,"e_rel":0.0},{"full_name":"Y2CS2_ABC_HMX","name":"Y2CS2","n":1,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":4.095,"d":4.818,"VBM_PBE":-3.079,"CBM_PBE":-1.24,"Eg_PBE":1.839,"VBM_PBE0":-4.013,"CBM_PBE0":-0.596,"Eg_PBE0":3.417,"IsGap":1,"e":-35.268,"e_rel":-1.21},{"full_name":"Y2CS2_ABC_HX","name":"Y2CS2","n":1,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.984,"d":5.247,"VBM_PBE":-3.791,"CBM_PBE":-1.986,"Eg_PBE":1.805,"VBM_PBE0":-4.873,"CBM_PBE0":-1.524,"Eg_PBE0":3.349,"IsGap":1,"e":-34.901,"e_rel":-0.842},{"full_name":"Y2CS2_ABA_H","name":"Y2CS2","n":1,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.847,"d":6.122,"VBM_PBE":-3.974,"CBM_PBE":-3.974,"Eg_PBE":0.0,"VBM_PBE0":-4.203,"CBM_PBE0":-4.203,"Eg_PBE0":0.0,"IsGap":0,"e":-33.523,"e_rel":0.535},{"full_name":"Y2CS2_ABA_HMX","name":"Y2CS2","n":1,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":4.045,"d":5.342,"VBM_PBE":-2.687,"CBM_PBE":-1.306,"Eg_PBE":1.381,"VBM_PBE0":-3.679,"CBM_PBE0":-0.594,"Eg_PBE0":3.085,"IsGap":1,"e":-33.92,"e_rel":0.139},{"full_name":"Y2CS2_ABA_HX","name":"Y2CS2","n":1,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.985,"d":5.46,"VBM_PBE":-3.269,"CBM_PBE":-1.75,"Eg_PBE":1.519,"VBM_PBE0":-4.445,"CBM_PBE0":-1.046,"Eg_PBE0":3.399,"IsGap":1,"e":-33.845,"e_rel":0.214},{"full_name":"Zr2CS2_ABC_HM","name":"Zr2CS2","n":1,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.49,"d":5.803,"VBM_PBE":-3.225,"CBM_PBE":-3.225,"Eg_PBE":0.0,"VBM_PBE0":-3.589,"CBM_PBE0":-3.173,"Eg_PBE0":0.416,"IsGap":1,"e":-40.29,"e_rel":0.0},{"full_name":"Zr2CS2_ABC_HMX","name":"Zr2CS2","n":1,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.464,"d":5.91,"VBM_PBE":-3.449,"CBM_PBE":-3.449,"Eg_PBE":0.0,"VBM_PBE0":-4.261,"CBM_PBE0":-3.267,"Eg_PBE0":0.994,"IsGap":1,"e":-39.827,"e_rel":0.463},{"full_name":"Zr2CS2_ABC_HX","name":"Zr2CS2","n":1,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.43,"d":6.048,"VBM_PBE":-3.689,"CBM_PBE":-3.535,"Eg_PBE":0.154,"VBM_PBE0":-4.619,"CBM_PBE0":-3.419,"Eg_PBE0":1.2,"IsGap":1,"e":-39.252,"e_rel":1.038},{"full_name":"Zr2CS2_ABA_H","name":"Zr2CS2","n":1,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.496,"d":5.989,"VBM_PBE":-2.796,"CBM_PBE":-2.796,"Eg_PBE":0.0,"VBM_PBE0":-3.041,"CBM_PBE0":-2.641,"Eg_PBE0":0.4,"IsGap":1,"e":-39.135,"e_rel":1.154},{"full_name":"Zr2CS2_ABA_HMX","name":"Zr2CS2","n":1,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.47,"d":6.074,"VBM_PBE":-3.031,"CBM_PBE":-3.007,"Eg_PBE":0.024,"VBM_PBE0":-3.849,"CBM_PBE0":-2.653,"Eg_PBE0":1.196,"IsGap":1,"e":-38.702,"e_rel":1.588},{"full_name":"Zr2CS2_ABA_HX","name":"Zr2CS2","n":1,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.427,"d":6.222,"VBM_PBE":-3.193,"CBM_PBE":-3.077,"Eg_PBE":0.116,"VBM_PBE0":-4.019,"CBM_PBE0":-2.739,"Eg_PBE0":1.28,"IsGap":1,"e":-38.233,"e_rel":2.056},{"full_name":"Cr2NS2_ABC_HM","name":"Cr2NS2","n":1,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.048,"d":5.167,"VBM_PBE":-2.025,"CBM_PBE":-2.025,"Eg_PBE":0.0,"VBM_PBE0":-2.888,"CBM_PBE0":-2.888,"Eg_PBE0":0.0,"IsGap":0,"e":-38.027,"e_rel":0.0},{"full_name":"Cr2NS2_ABC_HMX","name":"Cr2NS2","n":1,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.903,"d":5.468,"VBM_PBE":-1.453,"CBM_PBE":-1.453,"Eg_PBE":0.0,"VBM_PBE0":-2.352,"CBM_PBE0":-1.162,"Eg_PBE0":1.19,"IsGap":1,"e":-37.947,"e_rel":0.08},{"full_name":"Cr2NS2_ABC_HX","name":"Cr2NS2","n":1,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.888,"d":5.484,"VBM_PBE":-1.196,"CBM_PBE":-1.196,"Eg_PBE":0.0,"VBM_PBE0":-1.634,"CBM_PBE0":-1.546,"Eg_PBE0":0.088,"IsGap":1,"e":-38.246,"e_rel":-0.219},{"full_name":"Cr2NS2_ABA_H","name":"Cr2NS2","n":1,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.872,"d":5.589,"VBM_PBE":-1.005,"CBM_PBE":-1.005,"Eg_PBE":0.0,"VBM_PBE0":-1.186,"CBM_PBE0":-1.186,"Eg_PBE0":0.0,"IsGap":0,"e":-38.018,"e_rel":0.01},{"full_name":"Cr2NS2_ABA_HMX","name":"Cr2NS2","n":1,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.873,"d":5.565,"VBM_PBE":-1.017,"CBM_PBE":-1.017,"Eg_PBE":0.0,"VBM_PBE0":-1.046,"CBM_PBE0":-0.54,"Eg_PBE0":0.506,"IsGap":1,"e":-38.336,"e_rel":-0.309},{"full_name":"Cr2NS2_ABA_HX","name":"Cr2NS2","n":1,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.873,"d":5.539,"VBM_PBE":-0.735,"CBM_PBE":-0.735,"Eg_PBE":0.0,"VBM_PBE0":-0.996,"CBM_PBE0":-0.894,"Eg_PBE0":0.102,"IsGap":1,"e":-38.515,"e_rel":-0.488},{"full_name":"Hf2NS2_ABC_HM","name":"Hf2NS2","n":1,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.392,"d":5.687,"VBM_PBE":-2.398,"CBM_PBE":-2.398,"Eg_PBE":0.0,"VBM_PBE0":-2.485,"CBM_PBE0":-2.485,"Eg_PBE0":0.0,"IsGap":0,"e":-44.292,"e_rel":0.0},{"full_name":"Hf2NS2_ABC_HMX","name":"Hf2NS2","n":1,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.37,"d":5.771,"VBM_PBE":-2.855,"CBM_PBE":-2.855,"Eg_PBE":0.0,"VBM_PBE0":-2.848,"CBM_PBE0":-2.848,"Eg_PBE0":0.0,"IsGap":0,"e":-44.059,"e_rel":0.232},{"full_name":"Hf2NS2_ABC_HX","name":"Hf2NS2","n":1,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.333,"d":5.913,"VBM_PBE":-3.257,"CBM_PBE":-3.257,"Eg_PBE":0.0,"VBM_PBE0":-3.29,"CBM_PBE0":-3.29,"Eg_PBE0":0.0,"IsGap":0,"e":-43.628,"e_rel":0.664},{"full_name":"Hf2NS2_ABA_H","name":"Hf2NS2","n":1,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.392,"d":5.872,"VBM_PBE":-1.98,"CBM_PBE":-1.98,"Eg_PBE":0.0,"VBM_PBE0":-1.957,"CBM_PBE0":-1.957,"Eg_PBE0":0.0,"IsGap":0,"e":-43.293,"e_rel":0.999},{"full_name":"Hf2NS2_ABA_HMX","name":"Hf2NS2","n":1,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.36,"d":5.995,"VBM_PBE":-2.174,"CBM_PBE":-2.174,"Eg_PBE":0.0,"VBM_PBE0":-2.127,"CBM_PBE0":-2.127,"Eg_PBE0":0.0,"IsGap":0,"e":-43.01,"e_rel":1.282},{"full_name":"Hf2NS2_ABA_HX","name":"Hf2NS2","n":1,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.323,"d":6.099,"VBM_PBE":-2.42,"CBM_PBE":-2.42,"Eg_PBE":0.0,"VBM_PBE0":-2.27,"CBM_PBE0":-2.27,"Eg_PBE0":0.0,"IsGap":0,"e":-42.596,"e_rel":1.696},{"full_name":"Mo2NS2_ABC_HM","name":"Mo2NS2","n":1,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.046,"d":5.999,"VBM_PBE":-1.185,"CBM_PBE":-1.185,"Eg_PBE":0.0,"VBM_PBE0":-1.266,"CBM_PBE0":-1.266,"Eg_PBE0":0.0,"IsGap":0,"e":-39.949,"e_rel":0.0},{"full_name":"Mo2NS2_ABC_HMX","name":"Mo2NS2","n":1,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.027,"d":6.067,"VBM_PBE":-0.767,"CBM_PBE":-0.767,"Eg_PBE":0.0,"VBM_PBE0":-0.887,"CBM_PBE0":-0.887,"Eg_PBE0":0.0,"IsGap":0,"e":-40.482,"e_rel":-0.533},{"full_name":"Mo2NS2_ABC_HX","name":"Mo2NS2","n":1,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.056,"d":5.91,"VBM_PBE":-0.172,"CBM_PBE":-0.172,"Eg_PBE":0.0,"VBM_PBE0":-0.065,"CBM_PBE0":-0.065,"Eg_PBE0":0.0,"IsGap":0,"e":-40.891,"e_rel":-0.941},{"full_name":"Mo2NS2_ABA_H","name":"Mo2NS2","n":1,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.036,"d":6.071,"VBM_PBE":-0.992,"CBM_PBE":-0.992,"Eg_PBE":0.0,"VBM_PBE0":-1.138,"CBM_PBE0":-1.138,"Eg_PBE0":0.0,"IsGap":0,"e":-40.513,"e_rel":-0.563},{"full_name":"Mo2NS2_ABA_HMX","name":"Mo2NS2","n":1,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.039,"d":6.04,"VBM_PBE":-0.88,"CBM_PBE":-0.88,"Eg_PBE":0.0,"VBM_PBE0":-0.847,"CBM_PBE0":-0.847,"Eg_PBE0":0.0,"IsGap":0,"e":-40.954,"e_rel":-1.005},{"full_name":"Mo2NS2_ABA_HX","name":"Mo2NS2","n":1,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.054,"d":5.956,"VBM_PBE":-0.352,"CBM_PBE":-0.352,"Eg_PBE":0.0,"VBM_PBE0":-0.241,"CBM_PBE0":-0.241,"Eg_PBE0":0.0,"IsGap":0,"e":-41.147,"e_rel":-1.198},{"full_name":"Nb2NS2_ABC_HM","name":"Nb2NS2","n":1,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.315,"d":5.516,"VBM_PBE":-2.308,"CBM_PBE":-2.308,"Eg_PBE":0.0,"VBM_PBE0":-2.324,"CBM_PBE0":-2.324,"Eg_PBE0":0.0,"IsGap":0,"e":-41.731,"e_rel":0.0},{"full_name":"Nb2NS2_ABC_HMX","name":"Nb2NS2","n":1,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.206,"d":5.859,"VBM_PBE":-2.214,"CBM_PBE":-2.214,"Eg_PBE":0.0,"VBM_PBE0":-2.179,"CBM_PBE0":-2.179,"Eg_PBE0":0.0,"IsGap":0,"e":-41.697,"e_rel":0.034},{"full_name":"Nb2NS2_ABC_HX","name":"Nb2NS2","n":1,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.17,"d":5.974,"VBM_PBE":-2.558,"CBM_PBE":-2.558,"Eg_PBE":0.0,"VBM_PBE0":-2.404,"CBM_PBE0":-2.404,"Eg_PBE0":0.0,"IsGap":0,"e":-41.885,"e_rel":-0.155},{"full_name":"Nb2NS2_ABA_H","name":"Nb2NS2","n":1,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.152,"d":6.156,"VBM_PBE":-2.139,"CBM_PBE":-2.139,"Eg_PBE":0.0,"VBM_PBE0":-2.184,"CBM_PBE0":-2.184,"Eg_PBE0":0.0,"IsGap":0,"e":-41.134,"e_rel":0.597},{"full_name":"Nb2NS2_ABA_HMX","name":"Nb2NS2","n":1,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.155,"d":6.127,"VBM_PBE":-2.272,"CBM_PBE":-2.272,"Eg_PBE":0.0,"VBM_PBE0":-2.385,"CBM_PBE0":-2.385,"Eg_PBE0":0.0,"IsGap":0,"e":-41.37,"e_rel":0.361},{"full_name":"Nb2NS2_ABA_HX","name":"Nb2NS2","n":1,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.148,"d":6.122,"VBM_PBE":-2.414,"CBM_PBE":-2.414,"Eg_PBE":0.0,"VBM_PBE0":-2.357,"CBM_PBE0":-2.357,"Eg_PBE0":0.0,"IsGap":0,"e":-41.593,"e_rel":0.138},{"full_name":"Sc2NS2_ABC_HM","name":"Sc2NS2","n":1,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.329,"d":5.887,"VBM_PBE":-3.989,"CBM_PBE":-3.989,"Eg_PBE":0.0,"VBM_PBE0":-4.447,"CBM_PBE0":-4.447,"Eg_PBE0":0.0,"IsGap":0,"e":-36.17,"e_rel":0.0},{"full_name":"Sc2NS2_ABC_HMX","name":"Sc2NS2","n":1,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.29,"d":6.05,"VBM_PBE":-3.913,"CBM_PBE":-3.913,"Eg_PBE":0.0,"VBM_PBE0":-4.306,"CBM_PBE0":-4.306,"Eg_PBE0":0.0,"IsGap":0,"e":-35.731,"e_rel":0.439},{"full_name":"Sc2NS2_ABC_HX","name":"Sc2NS2","n":1,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.462,"d":5.598,"VBM_PBE":-3.715,"CBM_PBE":-3.171,"Eg_PBE":0.544,"VBM_PBE0":-4.735,"CBM_PBE0":-2.573,"Eg_PBE0":2.162,"IsGap":1,"e":-35.119,"e_rel":1.051},{"full_name":"Sc2NS2_ABA_H","name":"Sc2NS2","n":1,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.309,"d":6.077,"VBM_PBE":-3.838,"CBM_PBE":-3.838,"Eg_PBE":0.0,"VBM_PBE0":-4.327,"CBM_PBE0":-4.327,"Eg_PBE0":0.0,"IsGap":0,"e":-35.418,"e_rel":0.752},{"full_name":"Sc2NS2_ABA_HMX","name":"Sc2NS2","n":1,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.276,"d":6.203,"VBM_PBE":-3.827,"CBM_PBE":-3.827,"Eg_PBE":0.0,"VBM_PBE0":-4.256,"CBM_PBE0":-4.256,"Eg_PBE0":0.0,"IsGap":0,"e":-35.023,"e_rel":1.147},{"full_name":"Sc2NS2_ABA_HX","name":"Sc2NS2","n":1,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.243,"d":6.324,"VBM_PBE":-3.747,"CBM_PBE":-3.747,"Eg_PBE":0.0,"VBM_PBE0":-4.213,"CBM_PBE0":-4.213,"Eg_PBE0":0.0,"IsGap":0,"e":-34.604,"e_rel":1.566},{"full_name":"Ta2NS2_ABC_HM","name":"Ta2NS2","n":1,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.31,"d":5.453,"VBM_PBE":-1.8,"CBM_PBE":-1.8,"Eg_PBE":0.0,"VBM_PBE0":-1.79,"CBM_PBE0":-1.79,"Eg_PBE0":0.0,"IsGap":0,"e":-45.416,"e_rel":0.0},{"full_name":"Ta2NS2_ABC_HMX","name":"Ta2NS2","n":1,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.184,"d":5.853,"VBM_PBE":-1.831,"CBM_PBE":-1.831,"Eg_PBE":0.0,"VBM_PBE0":-1.378,"CBM_PBE0":-1.378,"Eg_PBE0":0.0,"IsGap":0,"e":-45.266,"e_rel":0.149},{"full_name":"Ta2NS2_ABC_HX","name":"Ta2NS2","n":1,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.148,"d":5.975,"VBM_PBE":-2.251,"CBM_PBE":-2.251,"Eg_PBE":0.0,"VBM_PBE0":-1.998,"CBM_PBE0":-1.998,"Eg_PBE0":0.0,"IsGap":0,"e":-45.473,"e_rel":-0.057},{"full_name":"Ta2NS2_ABA_H","name":"Ta2NS2","n":1,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.136,"d":6.134,"VBM_PBE":-1.776,"CBM_PBE":-1.776,"Eg_PBE":0.0,"VBM_PBE0":-1.872,"CBM_PBE0":-1.872,"Eg_PBE0":0.0,"IsGap":0,"e":-44.719,"e_rel":0.697},{"full_name":"Ta2NS2_ABA_HMX","name":"Ta2NS2","n":1,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.137,"d":6.113,"VBM_PBE":-1.956,"CBM_PBE":-1.956,"Eg_PBE":0.0,"VBM_PBE0":-2.196,"CBM_PBE0":-2.196,"Eg_PBE0":0.0,"IsGap":0,"e":-44.958,"e_rel":0.458},{"full_name":"Ta2NS2_ABA_HX","name":"Ta2NS2","n":1,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.131,"d":6.112,"VBM_PBE":-2.26,"CBM_PBE":-2.26,"Eg_PBE":0.0,"VBM_PBE0":-2.255,"CBM_PBE0":-2.255,"Eg_PBE0":0.0,"IsGap":0,"e":-45.255,"e_rel":0.16},{"full_name":"Ti2NS2_ABC_HM","name":"Ti2NS2","n":1,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.165,"d":5.458,"VBM_PBE":-2.457,"CBM_PBE":-2.457,"Eg_PBE":0.0,"VBM_PBE0":-2.538,"CBM_PBE0":-2.538,"Eg_PBE0":0.0,"IsGap":0,"e":-39.362,"e_rel":0.0},{"full_name":"Ti2NS2_ABC_HMX","name":"Ti2NS2","n":1,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.158,"d":5.512,"VBM_PBE":-2.796,"CBM_PBE":-2.796,"Eg_PBE":0.0,"VBM_PBE0":-2.777,"CBM_PBE0":-2.777,"Eg_PBE0":0.0,"IsGap":0,"e":-39.091,"e_rel":0.271},{"full_name":"Ti2NS2_ABC_HX","name":"Ti2NS2","n":1,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.124,"d":5.636,"VBM_PBE":-3.11,"CBM_PBE":-3.11,"Eg_PBE":0.0,"VBM_PBE0":-2.992,"CBM_PBE0":-2.992,"Eg_PBE0":0.0,"IsGap":0,"e":-38.697,"e_rel":0.665},{"full_name":"Ti2NS2_ABA_H","name":"Ti2NS2","n":1,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.156,"d":5.639,"VBM_PBE":-2.308,"CBM_PBE":-2.308,"Eg_PBE":0.0,"VBM_PBE0":-2.364,"CBM_PBE0":-2.354,"Eg_PBE0":0.01,"IsGap":1,"e":-38.556,"e_rel":0.805},{"full_name":"Ti2NS2_ABA_HMX","name":"Ti2NS2","n":1,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.139,"d":5.721,"VBM_PBE":-2.334,"CBM_PBE":-2.334,"Eg_PBE":0.0,"VBM_PBE0":-2.324,"CBM_PBE0":-2.266,"Eg_PBE0":0.058,"IsGap":1,"e":-38.258,"e_rel":1.104},{"full_name":"Ti2NS2_ABA_HX","name":"Ti2NS2","n":1,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.122,"d":5.796,"VBM_PBE":-2.463,"CBM_PBE":-2.463,"Eg_PBE":0.0,"VBM_PBE0":-2.591,"CBM_PBE0":-2.004,"Eg_PBE0":0.587,"IsGap":1,"e":-37.903,"e_rel":1.459},{"full_name":"V2NS2_ABC_HM","name":"V2NS2","n":1,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.057,"d":5.265,"VBM_PBE":-1.978,"CBM_PBE":-1.978,"Eg_PBE":0.0,"VBM_PBE0":-2.565,"CBM_PBE0":-2.02,"Eg_PBE0":0.545,"IsGap":1,"e":-39.431,"e_rel":0.0},{"full_name":"V2NS2_ABC_HMX","name":"V2NS2","n":1,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.003,"d":5.444,"VBM_PBE":-1.847,"CBM_PBE":-1.847,"Eg_PBE":0.0,"VBM_PBE0":-2.466,"CBM_PBE0":-2.036,"Eg_PBE0":0.43,"IsGap":1,"e":-39.346,"e_rel":0.085},{"full_name":"V2NS2_ABC_HX","name":"V2NS2","n":1,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.966,"d":5.552,"VBM_PBE":-2.085,"CBM_PBE":-2.085,"Eg_PBE":0.0,"VBM_PBE0":-2.24,"CBM_PBE0":-1.568,"Eg_PBE0":0.672,"IsGap":1,"e":-39.367,"e_rel":0.064},{"full_name":"V2NS2_ABA_H","name":"V2NS2","n":1,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.953,"d":5.685,"VBM_PBE":-1.683,"CBM_PBE":-1.683,"Eg_PBE":0.0,"VBM_PBE0":-1.865,"CBM_PBE0":-1.865,"Eg_PBE0":0.0,"IsGap":0,"e":-38.939,"e_rel":0.491},{"full_name":"V2NS2_ABA_HMX","name":"V2NS2","n":1,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.954,"d":5.68,"VBM_PBE":-1.905,"CBM_PBE":-1.905,"Eg_PBE":0.0,"VBM_PBE0":-2.124,"CBM_PBE0":-2.124,"Eg_PBE0":0.0,"IsGap":0,"e":-39.042,"e_rel":0.389},{"full_name":"V2NS2_ABA_HX","name":"V2NS2","n":1,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.942,"d":5.701,"VBM_PBE":-2.073,"CBM_PBE":-2.073,"Eg_PBE":0.0,"VBM_PBE0":-1.846,"CBM_PBE0":-1.846,"Eg_PBE0":0.0,"IsGap":0,"e":-39.142,"e_rel":0.289},{"full_name":"W2NS2_ABC_HM","name":"W2NS2","n":1,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.034,"d":6.09,"VBM_PBE":-1.092,"CBM_PBE":-1.092,"Eg_PBE":0.0,"VBM_PBE0":-1.227,"CBM_PBE0":-1.227,"Eg_PBE0":0.0,"IsGap":0,"e":-43.435,"e_rel":0.0},{"full_name":"W2NS2_ABC_HMX","name":"W2NS2","n":1,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.026,"d":6.129,"VBM_PBE":-0.648,"CBM_PBE":-0.648,"Eg_PBE":0.0,"VBM_PBE0":-0.743,"CBM_PBE0":-0.743,"Eg_PBE0":0.0,"IsGap":0,"e":-44.023,"e_rel":-0.587},{"full_name":"W2NS2_ABC_HX","name":"W2NS2","n":1,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.06,"d":5.964,"VBM_PBE":0.076,"CBM_PBE":0.076,"Eg_PBE":0.0,"VBM_PBE0":0.18,"CBM_PBE0":0.18,"Eg_PBE0":0.0,"IsGap":0,"e":-44.423,"e_rel":-0.987},{"full_name":"W2NS2_ABA_H","name":"W2NS2","n":1,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.033,"d":6.13,"VBM_PBE":-0.866,"CBM_PBE":-0.866,"Eg_PBE":0.0,"VBM_PBE0":-0.953,"CBM_PBE0":-0.953,"Eg_PBE0":0.0,"IsGap":0,"e":-44.078,"e_rel":-0.643},{"full_name":"W2NS2_ABA_HMX","name":"W2NS2","n":1,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.032,"d":6.105,"VBM_PBE":-0.677,"CBM_PBE":-0.677,"Eg_PBE":0.0,"VBM_PBE0":-0.719,"CBM_PBE0":-0.719,"Eg_PBE0":0.0,"IsGap":0,"e":-44.557,"e_rel":-1.122},{"full_name":"W2NS2_ABA_HX","name":"W2NS2","n":1,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.062,"d":5.991,"VBM_PBE":-0.046,"CBM_PBE":-0.046,"Eg_PBE":0.0,"VBM_PBE0":0.088,"CBM_PBE0":0.088,"Eg_PBE0":0.0,"IsGap":0,"e":-44.793,"e_rel":-1.358},{"full_name":"Y2NS2_ABC_HM","name":"Y2NS2","n":1,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.703,"d":5.955,"VBM_PBE":-4.509,"CBM_PBE":-4.509,"Eg_PBE":0.0,"VBM_PBE0":-5.074,"CBM_PBE0":-5.074,"Eg_PBE0":0.0,"IsGap":0,"e":-36.168,"e_rel":0.0},{"full_name":"Y2NS2_ABC_HMX","name":"Y2NS2","n":1,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.794,"d":5.729,"VBM_PBE":-3.965,"CBM_PBE":-3.623,"Eg_PBE":0.342,"VBM_PBE0":-5.215,"CBM_PBE0":-2.941,"Eg_PBE0":2.274,"IsGap":1,"e":-35.898,"e_rel":0.269},{"full_name":"Y2NS2_ABC_HX","name":"Y2NS2","n":1,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.747,"d":5.904,"VBM_PBE":-3.967,"CBM_PBE":-3.391,"Eg_PBE":0.576,"VBM_PBE0":-5.367,"CBM_PBE0":-2.779,"Eg_PBE0":2.588,"IsGap":1,"e":-35.657,"e_rel":0.511},{"full_name":"Y2NS2_ABA_H","name":"Y2NS2","n":1,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.661,"d":6.243,"VBM_PBE":-4.288,"CBM_PBE":-4.288,"Eg_PBE":0.0,"VBM_PBE0":-4.918,"CBM_PBE0":-4.918,"Eg_PBE0":0.0,"IsGap":0,"e":-35.384,"e_rel":0.783},{"full_name":"Y2NS2_ABA_HMX","name":"Y2NS2","n":1,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.658,"d":6.279,"VBM_PBE":-4.215,"CBM_PBE":-4.215,"Eg_PBE":0.0,"VBM_PBE0":-4.273,"CBM_PBE0":-4.273,"Eg_PBE0":0.0,"IsGap":0,"e":-35.042,"e_rel":1.126},{"full_name":"Y2NS2_ABA_HX","name":"Y2NS2","n":1,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.744,"d":6.068,"VBM_PBE":-3.877,"CBM_PBE":-3.257,"Eg_PBE":0.62,"VBM_PBE0":-5.333,"CBM_PBE0":-2.581,"Eg_PBE0":2.752,"IsGap":1,"e":-35.058,"e_rel":1.109},{"full_name":"Zr2NS2_ABC_HM","name":"Zr2NS2","n":1,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.439,"d":5.767,"VBM_PBE":-2.734,"CBM_PBE":-2.734,"Eg_PBE":0.0,"VBM_PBE0":-2.831,"CBM_PBE0":-2.831,"Eg_PBE0":0.0,"IsGap":0,"e":-41.187,"e_rel":0.0},{"full_name":"Zr2NS2_ABC_HMX","name":"Zr2NS2","n":1,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.422,"d":5.842,"VBM_PBE":-3.124,"CBM_PBE":-3.124,"Eg_PBE":0.0,"VBM_PBE0":-3.094,"CBM_PBE0":-3.094,"Eg_PBE0":0.0,"IsGap":0,"e":-40.982,"e_rel":0.205},{"full_name":"Zr2NS2_ABC_HX","name":"Zr2NS2","n":1,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.38,"d":5.982,"VBM_PBE":-3.48,"CBM_PBE":-3.48,"Eg_PBE":0.0,"VBM_PBE0":-3.383,"CBM_PBE0":-3.383,"Eg_PBE0":0.0,"IsGap":0,"e":-40.602,"e_rel":0.586},{"full_name":"Zr2NS2_ABA_H","name":"Zr2NS2","n":1,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.424,"d":5.984,"VBM_PBE":-2.365,"CBM_PBE":-2.365,"Eg_PBE":0.0,"VBM_PBE0":-2.348,"CBM_PBE0":-2.348,"Eg_PBE0":0.0,"IsGap":0,"e":-40.122,"e_rel":1.065},{"full_name":"Zr2NS2_ABA_HMX","name":"Zr2NS2","n":1,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.398,"d":6.068,"VBM_PBE":-2.487,"CBM_PBE":-2.487,"Eg_PBE":0.0,"VBM_PBE0":-2.447,"CBM_PBE0":-2.447,"Eg_PBE0":0.0,"IsGap":0,"e":-39.903,"e_rel":1.284},{"full_name":"Zr2NS2_ABA_HX","name":"Zr2NS2","n":1,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.364,"d":6.18,"VBM_PBE":-2.722,"CBM_PBE":-2.722,"Eg_PBE":0.0,"VBM_PBE0":-2.881,"CBM_PBE0":-2.555,"Eg_PBE0":0.326,"IsGap":1,"e":-39.682,"e_rel":1.505},{"full_name":"Cr2CSe2_ABC_HM","name":"Cr2CSe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.114,"d":5.353,"VBM_PBE":-1.421,"CBM_PBE":-1.421,"Eg_PBE":0.0,"VBM_PBE0":-2.193,"CBM_PBE0":-2.193,"Eg_PBE0":0.0,"IsGap":0,"e":-36.558,"e_rel":0.0},{"full_name":"Cr2CSe2_ABC_HMX","name":"Cr2CSe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.049,"d":5.519,"VBM_PBE":-1.236,"CBM_PBE":-1.232,"Eg_PBE":0.004,"VBM_PBE0":-1.664,"CBM_PBE0":-1.664,"Eg_PBE0":0.0,"IsGap":0,"e":-36.29,"e_rel":0.268},{"full_name":"Cr2CSe2_ABC_HX","name":"Cr2CSe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.019,"d":5.599,"VBM_PBE":-1.222,"CBM_PBE":-1.214,"Eg_PBE":0.008,"VBM_PBE0":-2.219,"CBM_PBE0":-2.219,"Eg_PBE0":0.0,"IsGap":0,"e":-36.348,"e_rel":0.211},{"full_name":"Cr2CSe2_ABA_H","name":"Cr2CSe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.958,"d":5.908,"VBM_PBE":-1.781,"CBM_PBE":-1.781,"Eg_PBE":0.0,"VBM_PBE0":-2.177,"CBM_PBE0":-2.177,"Eg_PBE0":0.0,"IsGap":0,"e":-35.799,"e_rel":0.759},{"full_name":"Cr2CSe2_ABA_HMX","name":"Cr2CSe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.008,"d":5.82,"VBM_PBE":-1.016,"CBM_PBE":-1.016,"Eg_PBE":0.0,"VBM_PBE0":-1.612,"CBM_PBE0":-0.62,"Eg_PBE0":0.992,"IsGap":1,"e":-35.925,"e_rel":0.634},{"full_name":"Cr2CSe2_ABA_HX","name":"Cr2CSe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.968,"d":5.848,"VBM_PBE":-0.864,"CBM_PBE":-0.864,"Eg_PBE":0.0,"VBM_PBE0":-1.05,"CBM_PBE0":-0.566,"Eg_PBE0":0.484,"IsGap":1,"e":-36.157,"e_rel":0.401},{"full_name":"Hf2CSe2_ABC_HM","name":"Hf2CSe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.457,"d":6.113,"VBM_PBE":-2.59,"CBM_PBE":-2.59,"Eg_PBE":0.0,"VBM_PBE0":-2.849,"CBM_PBE0":-2.849,"Eg_PBE0":0.0,"IsGap":0,"e":-41.484,"e_rel":0.0},{"full_name":"Hf2CSe2_ABC_HMX","name":"Hf2CSe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.438,"d":6.195,"VBM_PBE":-2.724,"CBM_PBE":-2.724,"Eg_PBE":0.0,"VBM_PBE0":-2.951,"CBM_PBE0":-2.951,"Eg_PBE0":0.0,"IsGap":0,"e":-41.022,"e_rel":0.462},{"full_name":"Hf2CSe2_ABC_HX","name":"Hf2CSe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.405,"d":6.321,"VBM_PBE":-2.886,"CBM_PBE":-2.886,"Eg_PBE":0.0,"VBM_PBE0":-3.235,"CBM_PBE0":-3.235,"Eg_PBE0":0.0,"IsGap":0,"e":-40.464,"e_rel":1.02},{"full_name":"Hf2CSe2_ABA_H","name":"Hf2CSe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.474,"d":6.291,"VBM_PBE":-2.288,"CBM_PBE":-2.288,"Eg_PBE":0.0,"VBM_PBE0":-2.315,"CBM_PBE0":-2.315,"Eg_PBE0":0.0,"IsGap":0,"e":-40.138,"e_rel":1.345},{"full_name":"Hf2CSe2_ABA_HMX","name":"Hf2CSe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.448,"d":6.381,"VBM_PBE":-2.401,"CBM_PBE":-2.401,"Eg_PBE":0.0,"VBM_PBE0":-2.49,"CBM_PBE0":-2.49,"Eg_PBE0":0.0,"IsGap":0,"e":-39.663,"e_rel":1.82},{"full_name":"Hf2CSe2_ABA_HX","name":"Hf2CSe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.435,"d":6.448,"VBM_PBE":-2.801,"CBM_PBE":-2.701,"Eg_PBE":0.1,"VBM_PBE0":-3.697,"CBM_PBE0":-2.364,"Eg_PBE0":1.333,"IsGap":1,"e":-39.096,"e_rel":2.388},{"full_name":"Mo2CSe2_ABC_HM","name":"Mo2CSe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.336,"d":5.583,"VBM_PBE":-1.134,"CBM_PBE":-1.134,"Eg_PBE":0.0,"VBM_PBE0":-1.695,"CBM_PBE0":-1.695,"Eg_PBE0":0.0,"IsGap":0,"e":-39.172,"e_rel":0.0},{"full_name":"Mo2CSe2_ABC_HMX","name":"Mo2CSe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.206,"d":5.937,"VBM_PBE":-0.805,"CBM_PBE":-0.805,"Eg_PBE":0.0,"VBM_PBE0":-0.902,"CBM_PBE0":-0.902,"Eg_PBE0":0.0,"IsGap":0,"e":-39.153,"e_rel":0.019},{"full_name":"Mo2CSe2_ABC_HX","name":"Mo2CSe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.155,"d":6.07,"VBM_PBE":-0.874,"CBM_PBE":-0.874,"Eg_PBE":0.0,"VBM_PBE0":-1.157,"CBM_PBE0":-1.157,"Eg_PBE0":0.0,"IsGap":0,"e":-39.509,"e_rel":-0.336},{"full_name":"Mo2CSe2_ABA_H","name":"Mo2CSe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.092,"d":6.399,"VBM_PBE":-0.596,"CBM_PBE":-0.596,"Eg_PBE":0.0,"VBM_PBE0":-0.776,"CBM_PBE0":-0.454,"Eg_PBE0":0.322,"IsGap":1,"e":-38.784,"e_rel":0.388},{"full_name":"Mo2CSe2_ABA_HMX","name":"Mo2CSe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.103,"d":6.352,"VBM_PBE":-0.871,"CBM_PBE":-0.871,"Eg_PBE":0.0,"VBM_PBE0":-1.214,"CBM_PBE0":-0.744,"Eg_PBE0":0.47,"IsGap":1,"e":-39.049,"e_rel":0.123},{"full_name":"Mo2CSe2_ABA_HX","name":"Mo2CSe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.118,"d":6.273,"VBM_PBE":-0.781,"CBM_PBE":-0.781,"Eg_PBE":0.0,"VBM_PBE0":-0.93,"CBM_PBE0":-0.532,"Eg_PBE0":0.398,"IsGap":1,"e":-39.495,"e_rel":-0.323},{"full_name":"Nb2CSe2_ABC_HM","name":"Nb2CSe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.335,"d":5.969,"VBM_PBE":-1.942,"CBM_PBE":-1.942,"Eg_PBE":0.0,"VBM_PBE0":-2.044,"CBM_PBE0":-2.044,"Eg_PBE0":0.0,"IsGap":0,"e":-40.233,"e_rel":0.0},{"full_name":"Nb2CSe2_ABC_HMX","name":"Nb2CSe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.332,"d":5.968,"VBM_PBE":-2.24,"CBM_PBE":-1.836,"Eg_PBE":0.404,"VBM_PBE0":-2.533,"CBM_PBE0":-1.532,"Eg_PBE0":1.001,"IsGap":1,"e":-40.244,"e_rel":-0.011},{"full_name":"Nb2CSe2_ABC_HX","name":"Nb2CSe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.301,"d":6.065,"VBM_PBE":-2.42,"CBM_PBE":-1.972,"Eg_PBE":0.448,"VBM_PBE0":-2.753,"CBM_PBE0":-1.646,"Eg_PBE0":1.107,"IsGap":1,"e":-40.063,"e_rel":0.17},{"full_name":"Nb2CSe2_ABA_H","name":"Nb2CSe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.316,"d":6.238,"VBM_PBE":-1.515,"CBM_PBE":-1.515,"Eg_PBE":0.0,"VBM_PBE0":-1.375,"CBM_PBE0":-1.375,"Eg_PBE0":0.0,"IsGap":0,"e":-38.713,"e_rel":1.52},{"full_name":"Nb2CSe2_ABA_HMX","name":"Nb2CSe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.289,"d":6.303,"VBM_PBE":-1.796,"CBM_PBE":-1.796,"Eg_PBE":0.0,"VBM_PBE0":-1.802,"CBM_PBE0":-1.802,"Eg_PBE0":0.0,"IsGap":0,"e":-38.733,"e_rel":1.5},{"full_name":"Nb2CSe2_ABA_HX","name":"Nb2CSe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.258,"d":6.383,"VBM_PBE":-2.171,"CBM_PBE":-2.171,"Eg_PBE":0.0,"VBM_PBE0":-2.448,"CBM_PBE0":-2.448,"Eg_PBE0":0.0,"IsGap":0,"e":-38.713,"e_rel":1.519},{"full_name":"Sc2CSe2_ABC_HM","name":"Sc2CSe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.335,"d":6.578,"VBM_PBE":-3.287,"CBM_PBE":-3.287,"Eg_PBE":0.0,"VBM_PBE0":-3.607,"CBM_PBE0":-3.607,"Eg_PBE0":0.0,"IsGap":0,"e":-32.702,"e_rel":0.0},{"full_name":"Sc2CSe2_ABC_HMX","name":"Sc2CSe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.84,"d":4.985,"VBM_PBE":-2.587,"CBM_PBE":-1.378,"Eg_PBE":1.209,"VBM_PBE0":-3.481,"CBM_PBE0":-0.732,"Eg_PBE0":2.749,"IsGap":1,"e":-33.067,"e_rel":-0.365},{"full_name":"Sc2CSe2_ABC_HX","name":"Sc2CSe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.751,"d":5.274,"VBM_PBE":-2.967,"CBM_PBE":-2.032,"Eg_PBE":0.935,"VBM_PBE0":-3.913,"CBM_PBE0":-1.524,"Eg_PBE0":2.389,"IsGap":1,"e":-32.757,"e_rel":-0.055},{"full_name":"Sc2CSe2_ABA_H","name":"Sc2CSe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.331,"d":6.712,"VBM_PBE":-3.047,"CBM_PBE":-3.047,"Eg_PBE":0.0,"VBM_PBE0":-3.363,"CBM_PBE0":-3.363,"Eg_PBE0":0.0,"IsGap":0,"e":-31.798,"e_rel":0.904},{"full_name":"Sc2CSe2_ABA_HMX","name":"Sc2CSe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.792,"d":5.484,"VBM_PBE":-2.452,"CBM_PBE":-1.44,"Eg_PBE":1.012,"VBM_PBE0":-3.343,"CBM_PBE0":-0.698,"Eg_PBE0":2.645,"IsGap":1,"e":-31.619,"e_rel":1.083},{"full_name":"Sc2CSe2_ABA_HX","name":"Sc2CSe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.784,"d":5.471,"VBM_PBE":-3.989,"CBM_PBE":-2.561,"Eg_PBE":1.428,"VBM_PBE0":-5.015,"CBM_PBE0":-1.926,"Eg_PBE0":3.089,"IsGap":1,"e":-31.697,"e_rel":1.005},{"full_name":"Ta2CSe2_ABC_HM","name":"Ta2CSe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.333,"d":5.905,"VBM_PBE":-1.593,"CBM_PBE":-1.593,"Eg_PBE":0.0,"VBM_PBE0":-2.186,"CBM_PBE0":-2.156,"Eg_PBE0":0.03,"IsGap":1,"e":-43.895,"e_rel":0.0},{"full_name":"Ta2CSe2_ABC_HMX","name":"Ta2CSe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.322,"d":5.928,"VBM_PBE":-1.808,"CBM_PBE":-1.378,"Eg_PBE":0.43,"VBM_PBE0":-2.072,"CBM_PBE0":-1.054,"Eg_PBE0":1.018,"IsGap":1,"e":-43.918,"e_rel":-0.023},{"full_name":"Ta2CSe2_ABC_HX","name":"Ta2CSe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.287,"d":6.038,"VBM_PBE":-2.052,"CBM_PBE":-1.502,"Eg_PBE":0.55,"VBM_PBE0":-2.32,"CBM_PBE0":-1.144,"Eg_PBE0":1.176,"IsGap":1,"e":-43.685,"e_rel":0.21},{"full_name":"Ta2CSe2_ABA_H","name":"Ta2CSe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.295,"d":6.232,"VBM_PBE":-1.211,"CBM_PBE":-1.211,"Eg_PBE":0.0,"VBM_PBE0":-1.104,"CBM_PBE0":-1.104,"Eg_PBE0":0.0,"IsGap":0,"e":-42.346,"e_rel":1.549},{"full_name":"Ta2CSe2_ABA_HMX","name":"Ta2CSe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.284,"d":6.264,"VBM_PBE":-1.546,"CBM_PBE":-1.546,"Eg_PBE":0.0,"VBM_PBE0":-1.659,"CBM_PBE0":-1.659,"Eg_PBE0":0.0,"IsGap":0,"e":-42.33,"e_rel":1.565},{"full_name":"Ta2CSe2_ABA_HX","name":"Ta2CSe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.251,"d":6.354,"VBM_PBE":-2.018,"CBM_PBE":-2.018,"Eg_PBE":0.0,"VBM_PBE0":-2.325,"CBM_PBE0":-2.325,"Eg_PBE0":0.0,"IsGap":0,"e":-42.217,"e_rel":1.678},{"full_name":"Ti2CSe2_ABC_HM","name":"Ti2CSe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.234,"d":5.86,"VBM_PBE":-2.264,"CBM_PBE":-2.264,"Eg_PBE":0.0,"VBM_PBE0":-2.445,"CBM_PBE0":-2.445,"Eg_PBE0":0.0,"IsGap":0,"e":-36.617,"e_rel":0.0},{"full_name":"Ti2CSe2_ABC_HMX","name":"Ti2CSe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.22,"d":5.935,"VBM_PBE":-2.365,"CBM_PBE":-2.365,"Eg_PBE":0.0,"VBM_PBE0":-2.556,"CBM_PBE0":-2.556,"Eg_PBE0":0.0,"IsGap":0,"e":-36.222,"e_rel":0.395},{"full_name":"Ti2CSe2_ABC_HX","name":"Ti2CSe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.164,"d":6.15,"VBM_PBE":-2.316,"CBM_PBE":-2.316,"Eg_PBE":0.0,"VBM_PBE0":-2.634,"CBM_PBE0":-2.634,"Eg_PBE0":0.0,"IsGap":0,"e":-35.773,"e_rel":0.844},{"full_name":"Ti2CSe2_ABA_H","name":"Ti2CSe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.235,"d":6.076,"VBM_PBE":-2.195,"CBM_PBE":-2.195,"Eg_PBE":0.0,"VBM_PBE0":-2.293,"CBM_PBE0":-2.293,"Eg_PBE0":0.0,"IsGap":0,"e":-35.371,"e_rel":1.246},{"full_name":"Ti2CSe2_ABA_HMX","name":"Ti2CSe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.181,"d":6.256,"VBM_PBE":-2.183,"CBM_PBE":-2.183,"Eg_PBE":0.0,"VBM_PBE0":-2.414,"CBM_PBE0":-2.414,"Eg_PBE0":0.0,"IsGap":0,"e":-34.936,"e_rel":1.681},{"full_name":"Ti2CSe2_ABA_HX","name":"Ti2CSe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.145,"d":6.384,"VBM_PBE":-2.172,"CBM_PBE":-2.172,"Eg_PBE":0.0,"VBM_PBE0":-2.421,"CBM_PBE0":-2.421,"Eg_PBE0":0.0,"IsGap":0,"e":-34.542,"e_rel":2.075},{"full_name":"V2CSe2_ABC_HM","name":"V2CSe2","n":1,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.124,"d":5.598,"VBM_PBE":-1.651,"CBM_PBE":-1.651,"Eg_PBE":0.0,"VBM_PBE0":-1.687,"CBM_PBE0":-1.687,"Eg_PBE0":0.0,"IsGap":0,"e":-37.567,"e_rel":0.0},{"full_name":"V2CSe2_ABC_HMX","name":"V2CSe2","n":1,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.123,"d":5.596,"VBM_PBE":-1.882,"CBM_PBE":-1.64,"Eg_PBE":0.242,"VBM_PBE0":-2.082,"CBM_PBE0":-1.262,"Eg_PBE0":0.82,"IsGap":1,"e":-37.507,"e_rel":0.06},{"full_name":"V2CSe2_ABC_HX","name":"V2CSe2","n":1,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.106,"d":5.663,"VBM_PBE":-1.822,"CBM_PBE":-1.636,"Eg_PBE":0.186,"VBM_PBE0":-2.142,"CBM_PBE0":-1.246,"Eg_PBE0":0.896,"IsGap":1,"e":-37.272,"e_rel":0.295},{"full_name":"V2CSe2_ABA_H","name":"V2CSe2","n":1,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.155,"d":5.725,"VBM_PBE":-1.316,"CBM_PBE":-1.154,"Eg_PBE":0.162,"VBM_PBE0":-2.138,"CBM_PBE0":-0.562,"Eg_PBE0":1.576,"IsGap":1,"e":-36.402,"e_rel":1.165},{"full_name":"V2CSe2_ABA_HMX","name":"V2CSe2","n":1,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.101,"d":5.876,"VBM_PBE":-1.462,"CBM_PBE":-1.462,"Eg_PBE":0.0,"VBM_PBE0":-2.308,"CBM_PBE0":-0.892,"Eg_PBE0":1.416,"IsGap":1,"e":-36.23,"e_rel":1.337},{"full_name":"V2CSe2_ABA_HX","name":"V2CSe2","n":1,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.08,"d":5.96,"VBM_PBE":-1.764,"CBM_PBE":-1.764,"Eg_PBE":0.0,"VBM_PBE0":-2.117,"CBM_PBE0":-2.117,"Eg_PBE0":0.0,"IsGap":0,"e":-36.056,"e_rel":1.511},{"full_name":"W2CSe2_ABC_HM","name":"W2CSe2","n":1,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.373,"d":5.537,"VBM_PBE":-2.42,"CBM_PBE":-2.42,"Eg_PBE":0.0,"VBM_PBE0":-2.949,"CBM_PBE0":-2.434,"Eg_PBE0":0.515,"IsGap":1,"e":-42.897,"e_rel":0.0},{"full_name":"W2CSe2_ABC_HMX","name":"W2CSe2","n":1,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.235,"d":5.913,"VBM_PBE":-1.675,"CBM_PBE":-1.675,"Eg_PBE":0.0,"VBM_PBE0":-1.748,"CBM_PBE0":-1.748,"Eg_PBE0":0.0,"IsGap":0,"e":-42.679,"e_rel":0.218},{"full_name":"W2CSe2_ABC_HX","name":"W2CSe2","n":1,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.141,"d":6.154,"VBM_PBE":-0.815,"CBM_PBE":-0.815,"Eg_PBE":0.0,"VBM_PBE0":-1.34,"CBM_PBE0":-0.832,"Eg_PBE0":0.508,"IsGap":1,"e":-43.102,"e_rel":-0.205},{"full_name":"W2CSe2_ABA_H","name":"W2CSe2","n":1,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.092,"d":6.43,"VBM_PBE":-0.347,"CBM_PBE":-0.347,"Eg_PBE":0.0,"VBM_PBE0":-0.404,"CBM_PBE0":-0.09,"Eg_PBE0":0.314,"IsGap":1,"e":-42.506,"e_rel":0.391},{"full_name":"W2CSe2_ABA_HMX","name":"W2CSe2","n":1,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.104,"d":6.384,"VBM_PBE":-0.678,"CBM_PBE":-0.678,"Eg_PBE":0.0,"VBM_PBE0":-0.958,"CBM_PBE0":-0.47,"Eg_PBE0":0.488,"IsGap":1,"e":-42.88,"e_rel":0.017},{"full_name":"W2CSe2_ABA_HX","name":"W2CSe2","n":1,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.118,"d":6.308,"VBM_PBE":-0.499,"CBM_PBE":-0.499,"Eg_PBE":0.0,"VBM_PBE0":-0.614,"CBM_PBE0":-0.196,"Eg_PBE0":0.418,"IsGap":1,"e":-43.419,"e_rel":-0.522},{"full_name":"Y2CSe2_ABC_HM","name":"Y2CSe2","n":1,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.722,"d":6.615,"VBM_PBE":-3.855,"CBM_PBE":-3.855,"Eg_PBE":0.0,"VBM_PBE0":-4.136,"CBM_PBE0":-4.136,"Eg_PBE0":0.0,"IsGap":0,"e":-32.422,"e_rel":0.0},{"full_name":"Y2CSe2_ABC_HMX","name":"Y2CSe2","n":1,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":4.145,"d":5.192,"VBM_PBE":-2.943,"CBM_PBE":-1.244,"Eg_PBE":1.699,"VBM_PBE0":-3.877,"CBM_PBE0":-0.666,"Eg_PBE0":3.211,"IsGap":1,"e":-33.283,"e_rel":-0.861},{"full_name":"Y2CSe2_ABC_HX","name":"Y2CSe2","n":1,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":4.038,"d":5.571,"VBM_PBE":-3.489,"CBM_PBE":-2.018,"Eg_PBE":1.471,"VBM_PBE0":-4.519,"CBM_PBE0":-1.592,"Eg_PBE0":2.927,"IsGap":1,"e":-33.033,"e_rel":-0.611},{"full_name":"Y2CSe2_ABA_H","name":"Y2CSe2","n":1,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.764,"d":6.702,"VBM_PBE":-3.717,"CBM_PBE":-3.717,"Eg_PBE":0.0,"VBM_PBE0":-4.356,"CBM_PBE0":-4.356,"Eg_PBE0":0.0,"IsGap":0,"e":-31.692,"e_rel":0.73},{"full_name":"Y2CSe2_ABA_HMX","name":"Y2CSe2","n":1,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":4.079,"d":5.788,"VBM_PBE":-2.761,"CBM_PBE":-1.448,"Eg_PBE":1.313,"VBM_PBE0":-3.683,"CBM_PBE0":-0.798,"Eg_PBE0":2.885,"IsGap":1,"e":-31.879,"e_rel":0.543},{"full_name":"Y2CSe2_ABA_HX","name":"Y2CSe2","n":1,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":4.027,"d":5.835,"VBM_PBE":-3.159,"CBM_PBE":-1.892,"Eg_PBE":1.267,"VBM_PBE0":-4.347,"CBM_PBE0":-1.27,"Eg_PBE0":3.077,"IsGap":1,"e":-31.874,"e_rel":0.548},{"full_name":"Zr2CSe2_ABC_HM","name":"Zr2CSe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.497,"d":6.197,"VBM_PBE":-2.79,"CBM_PBE":-2.79,"Eg_PBE":0.0,"VBM_PBE0":-3.084,"CBM_PBE0":-3.084,"Eg_PBE0":0.0,"IsGap":0,"e":-38.44,"e_rel":0.0},{"full_name":"Zr2CSe2_ABC_HMX","name":"Zr2CSe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.479,"d":6.279,"VBM_PBE":-2.916,"CBM_PBE":-2.916,"Eg_PBE":0.0,"VBM_PBE0":-3.131,"CBM_PBE0":-3.131,"Eg_PBE0":0.0,"IsGap":0,"e":-38.021,"e_rel":0.419},{"full_name":"Zr2CSe2_ABC_HX","name":"Zr2CSe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.441,"d":6.431,"VBM_PBE":-3.057,"CBM_PBE":-3.057,"Eg_PBE":0.0,"VBM_PBE0":-3.35,"CBM_PBE0":-3.35,"Eg_PBE0":0.0,"IsGap":0,"e":-37.518,"e_rel":0.922},{"full_name":"Zr2CSe2_ABA_H","name":"Zr2CSe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.51,"d":6.399,"VBM_PBE":-2.538,"CBM_PBE":-2.538,"Eg_PBE":0.0,"VBM_PBE0":-2.608,"CBM_PBE0":-2.608,"Eg_PBE0":0.0,"IsGap":0,"e":-37.074,"e_rel":1.365},{"full_name":"Zr2CSe2_ABA_HMX","name":"Zr2CSe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.483,"d":6.485,"VBM_PBE":-2.624,"CBM_PBE":-2.624,"Eg_PBE":0.0,"VBM_PBE0":-2.758,"CBM_PBE0":-2.758,"Eg_PBE0":0.0,"IsGap":0,"e":-36.682,"e_rel":1.758},{"full_name":"Zr2CSe2_ABA_HX","name":"Zr2CSe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.384,"d":6.751,"VBM_PBE":-2.872,"CBM_PBE":-2.872,"Eg_PBE":0.0,"VBM_PBE0":-3.036,"CBM_PBE0":-3.036,"Eg_PBE0":0.0,"IsGap":0,"e":-36.145,"e_rel":2.295},{"full_name":"Cr2NSe2_ABC_HM","name":"Cr2NSe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.113,"d":5.279,"VBM_PBE":-1.289,"CBM_PBE":-1.289,"Eg_PBE":0.0,"VBM_PBE0":-1.809,"CBM_PBE0":-1.809,"Eg_PBE0":0.0,"IsGap":0,"e":-36.264,"e_rel":0.0},{"full_name":"Cr2NSe2_ABC_HMX","name":"Cr2NSe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.068,"d":5.572,"VBM_PBE":-1.347,"CBM_PBE":-1.347,"Eg_PBE":0.0,"VBM_PBE0":-2.024,"CBM_PBE0":-2.024,"Eg_PBE0":0.0,"IsGap":0,"e":-36.269,"e_rel":-0.005},{"full_name":"Cr2NSe2_ABC_HX","name":"Cr2NSe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":2.978,"d":5.71,"VBM_PBE":-0.895,"CBM_PBE":-0.895,"Eg_PBE":0.0,"VBM_PBE0":-1.405,"CBM_PBE0":-1.405,"Eg_PBE0":0.0,"IsGap":0,"e":-36.005,"e_rel":0.259},{"full_name":"Cr2NSe2_ABA_H","name":"Cr2NSe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.093,"d":5.669,"VBM_PBE":-0.902,"CBM_PBE":-0.902,"Eg_PBE":0.0,"VBM_PBE0":-1.301,"CBM_PBE0":-1.301,"Eg_PBE0":0.0,"IsGap":0,"e":-36.052,"e_rel":0.212},{"full_name":"Cr2NSe2_ABA_HMX","name":"Cr2NSe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.956,"d":5.831,"VBM_PBE":-0.372,"CBM_PBE":-0.372,"Eg_PBE":0.0,"VBM_PBE0":-0.357,"CBM_PBE0":-0.357,"Eg_PBE0":0.0,"IsGap":0,"e":-36.041,"e_rel":0.223},{"full_name":"Cr2NSe2_ABA_HX","name":"Cr2NSe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.961,"d":5.795,"VBM_PBE":-0.304,"CBM_PBE":-0.304,"Eg_PBE":0.0,"VBM_PBE0":-0.32,"CBM_PBE0":-0.32,"Eg_PBE0":0.0,"IsGap":0,"e":-36.154,"e_rel":0.11},{"full_name":"Hf2NSe2_ABC_HM","name":"Hf2NSe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.435,"d":5.981,"VBM_PBE":-2.167,"CBM_PBE":-2.167,"Eg_PBE":0.0,"VBM_PBE0":-2.333,"CBM_PBE0":-2.333,"Eg_PBE0":0.0,"IsGap":0,"e":-42.084,"e_rel":0.0},{"full_name":"Hf2NSe2_ABC_HMX","name":"Hf2NSe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.421,"d":6.043,"VBM_PBE":-2.556,"CBM_PBE":-2.556,"Eg_PBE":0.0,"VBM_PBE0":-2.736,"CBM_PBE0":-2.736,"Eg_PBE0":0.0,"IsGap":0,"e":-41.867,"e_rel":0.218},{"full_name":"Hf2NSe2_ABC_HX","name":"Hf2NSe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.369,"d":6.211,"VBM_PBE":-2.773,"CBM_PBE":-2.773,"Eg_PBE":0.0,"VBM_PBE0":-3.201,"CBM_PBE0":-3.201,"Eg_PBE0":0.0,"IsGap":0,"e":-41.536,"e_rel":0.549},{"full_name":"Hf2NSe2_ABA_H","name":"Hf2NSe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.423,"d":6.212,"VBM_PBE":-1.796,"CBM_PBE":-1.796,"Eg_PBE":0.0,"VBM_PBE0":-1.706,"CBM_PBE0":-1.706,"Eg_PBE0":0.0,"IsGap":0,"e":-40.851,"e_rel":1.233},{"full_name":"Hf2NSe2_ABA_HMX","name":"Hf2NSe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.393,"d":6.314,"VBM_PBE":-1.929,"CBM_PBE":-1.929,"Eg_PBE":0.0,"VBM_PBE0":-1.826,"CBM_PBE0":-1.826,"Eg_PBE0":0.0,"IsGap":0,"e":-40.584,"e_rel":1.501},{"full_name":"Hf2NSe2_ABA_HX","name":"Hf2NSe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.363,"d":6.41,"VBM_PBE":-2.153,"CBM_PBE":-2.153,"Eg_PBE":0.0,"VBM_PBE0":-1.983,"CBM_PBE0":-1.983,"Eg_PBE0":0.0,"IsGap":0,"e":-40.263,"e_rel":1.821},{"full_name":"Mo2NSe2_ABC_HM","name":"Mo2NSe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.395,"d":5.389,"VBM_PBE":-2.691,"CBM_PBE":-2.691,"Eg_PBE":0.0,"VBM_PBE0":-3.395,"CBM_PBE0":-2.899,"Eg_PBE0":0.496,"IsGap":1,"e":-38.605,"e_rel":0.0},{"full_name":"Mo2NSe2_ABC_HMX","name":"Mo2NSe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.128,"d":6.178,"VBM_PBE":-1.295,"CBM_PBE":-1.295,"Eg_PBE":0.0,"VBM_PBE0":-1.279,"CBM_PBE0":-1.279,"Eg_PBE0":0.0,"IsGap":0,"e":-38.403,"e_rel":0.202},{"full_name":"Mo2NSe2_ABC_HX","name":"Mo2NSe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.123,"d":6.145,"VBM_PBE":0.116,"CBM_PBE":0.116,"Eg_PBE":0.0,"VBM_PBE0":0.294,"CBM_PBE0":0.294,"Eg_PBE0":0.0,"IsGap":0,"e":-38.742,"e_rel":-0.137},{"full_name":"Mo2NSe2_ABA_H","name":"Mo2NSe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.056,"d":6.441,"VBM_PBE":-0.476,"CBM_PBE":-0.476,"Eg_PBE":0.0,"VBM_PBE0":-0.505,"CBM_PBE0":-0.505,"Eg_PBE0":0.0,"IsGap":0,"e":-38.34,"e_rel":0.266},{"full_name":"Mo2NSe2_ABA_HMX","name":"Mo2NSe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.098,"d":6.304,"VBM_PBE":-0.372,"CBM_PBE":-0.372,"Eg_PBE":0.0,"VBM_PBE0":-0.354,"CBM_PBE0":-0.354,"Eg_PBE0":0.0,"IsGap":0,"e":-38.733,"e_rel":-0.128},{"full_name":"Mo2NSe2_ABA_HX","name":"Mo2NSe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.129,"d":6.19,"VBM_PBE":-0.047,"CBM_PBE":-0.047,"Eg_PBE":0.0,"VBM_PBE0":0.007,"CBM_PBE0":0.007,"Eg_PBE0":0.0,"IsGap":0,"e":-38.941,"e_rel":-0.336},{"full_name":"Nb2NSe2_ABC_HM","name":"Nb2NSe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.348,"d":5.849,"VBM_PBE":-1.634,"CBM_PBE":-1.634,"Eg_PBE":0.0,"VBM_PBE0":-1.794,"CBM_PBE0":-1.794,"Eg_PBE0":0.0,"IsGap":0,"e":-39.875,"e_rel":0.0},{"full_name":"Nb2NSe2_ABC_HMX","name":"Nb2NSe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.281,"d":6.045,"VBM_PBE":-1.51,"CBM_PBE":-1.51,"Eg_PBE":0.0,"VBM_PBE0":-1.702,"CBM_PBE0":-1.676,"Eg_PBE0":0.026,"IsGap":1,"e":-39.747,"e_rel":0.127},{"full_name":"Nb2NSe2_ABC_HX","name":"Nb2NSe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.241,"d":6.168,"VBM_PBE":-1.83,"CBM_PBE":-1.83,"Eg_PBE":0.0,"VBM_PBE0":-1.797,"CBM_PBE0":-1.797,"Eg_PBE0":0.0,"IsGap":0,"e":-39.909,"e_rel":-0.034},{"full_name":"Nb2NSe2_ABA_H","name":"Nb2NSe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.189,"d":6.477,"VBM_PBE":-1.522,"CBM_PBE":-1.522,"Eg_PBE":0.0,"VBM_PBE0":-1.6,"CBM_PBE0":-1.6,"Eg_PBE0":0.0,"IsGap":0,"e":-38.993,"e_rel":0.882},{"full_name":"Nb2NSe2_ABA_HMX","name":"Nb2NSe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.212,"d":6.402,"VBM_PBE":-1.712,"CBM_PBE":-1.712,"Eg_PBE":0.0,"VBM_PBE0":-1.78,"CBM_PBE0":-1.78,"Eg_PBE0":0.0,"IsGap":0,"e":-39.258,"e_rel":0.617},{"full_name":"Nb2NSe2_ABA_HX","name":"Nb2NSe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.208,"d":6.388,"VBM_PBE":-1.876,"CBM_PBE":-1.876,"Eg_PBE":0.0,"VBM_PBE0":-1.793,"CBM_PBE0":-1.793,"Eg_PBE0":0.0,"IsGap":0,"e":-39.423,"e_rel":0.452},{"full_name":"Sc2NSe2_ABC_HM","name":"Sc2NSe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.366,"d":6.215,"VBM_PBE":-2.902,"CBM_PBE":-2.902,"Eg_PBE":0.0,"VBM_PBE0":-3.277,"CBM_PBE0":-3.277,"Eg_PBE0":0.0,"IsGap":0,"e":-34.768,"e_rel":0.0},{"full_name":"Sc2NSe2_ABC_HMX","name":"Sc2NSe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.34,"d":6.32,"VBM_PBE":-2.86,"CBM_PBE":-2.86,"Eg_PBE":0.0,"VBM_PBE0":-3.219,"CBM_PBE0":-3.219,"Eg_PBE0":0.0,"IsGap":0,"e":-34.383,"e_rel":0.384},{"full_name":"Sc2NSe2_ABC_HX","name":"Sc2NSe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.277,"d":6.528,"VBM_PBE":-2.442,"CBM_PBE":-2.442,"Eg_PBE":0.0,"VBM_PBE0":-2.655,"CBM_PBE0":-2.655,"Eg_PBE0":0.0,"IsGap":0,"e":-33.995,"e_rel":0.773},{"full_name":"Sc2NSe2_ABA_H","name":"Sc2NSe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.338,"d":6.428,"VBM_PBE":-2.766,"CBM_PBE":-2.766,"Eg_PBE":0.0,"VBM_PBE0":-3.145,"CBM_PBE0":-3.145,"Eg_PBE0":0.0,"IsGap":0,"e":-33.892,"e_rel":0.876},{"full_name":"Sc2NSe2_ABA_HMX","name":"Sc2NSe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.321,"d":6.512,"VBM_PBE":-2.743,"CBM_PBE":-2.743,"Eg_PBE":0.0,"VBM_PBE0":-3.112,"CBM_PBE0":-3.112,"Eg_PBE0":0.0,"IsGap":0,"e":-33.575,"e_rel":1.192},{"full_name":"Sc2NSe2_ABA_HX","name":"Sc2NSe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.293,"d":6.608,"VBM_PBE":-2.677,"CBM_PBE":-2.677,"Eg_PBE":0.0,"VBM_PBE0":-3.01,"CBM_PBE0":-3.01,"Eg_PBE0":0.0,"IsGap":0,"e":-33.242,"e_rel":1.526},{"full_name":"Ta2NSe2_ABC_HM","name":"Ta2NSe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.357,"d":5.75,"VBM_PBE":-1.322,"CBM_PBE":-1.322,"Eg_PBE":0.0,"VBM_PBE0":-1.396,"CBM_PBE0":-1.396,"Eg_PBE0":0.0,"IsGap":0,"e":-43.228,"e_rel":0.0},{"full_name":"Ta2NSe2_ABC_HMX","name":"Ta2NSe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.245,"d":6.095,"VBM_PBE":-1.173,"CBM_PBE":-1.173,"Eg_PBE":0.0,"VBM_PBE0":-1.486,"CBM_PBE0":-1.068,"Eg_PBE0":0.418,"IsGap":1,"e":-43.085,"e_rel":0.143},{"full_name":"Ta2NSe2_ABC_HX","name":"Ta2NSe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.214,"d":6.201,"VBM_PBE":-1.533,"CBM_PBE":-1.533,"Eg_PBE":0.0,"VBM_PBE0":-1.579,"CBM_PBE0":-1.579,"Eg_PBE0":0.0,"IsGap":0,"e":-43.225,"e_rel":0.003},{"full_name":"Ta2NSe2_ABA_H","name":"Ta2NSe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.177,"d":6.465,"VBM_PBE":-1.203,"CBM_PBE":-1.203,"Eg_PBE":0.0,"VBM_PBE0":-1.364,"CBM_PBE0":-1.364,"Eg_PBE0":0.0,"IsGap":0,"e":-42.376,"e_rel":0.852},{"full_name":"Ta2NSe2_ABA_HMX","name":"Ta2NSe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.197,"d":6.388,"VBM_PBE":-1.414,"CBM_PBE":-1.414,"Eg_PBE":0.0,"VBM_PBE0":-1.541,"CBM_PBE0":-1.541,"Eg_PBE0":0.0,"IsGap":0,"e":-42.647,"e_rel":0.581},{"full_name":"Ta2NSe2_ABA_HX","name":"Ta2NSe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.197,"d":6.379,"VBM_PBE":-1.688,"CBM_PBE":-1.688,"Eg_PBE":0.0,"VBM_PBE0":-1.675,"CBM_PBE0":-1.675,"Eg_PBE0":0.0,"IsGap":0,"e":-42.914,"e_rel":0.314},{"full_name":"Ti2NSe2_ABC_HM","name":"Ti2NSe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.224,"d":5.729,"VBM_PBE":-1.981,"CBM_PBE":-1.981,"Eg_PBE":0.0,"VBM_PBE0":-2.071,"CBM_PBE0":-2.071,"Eg_PBE0":0.0,"IsGap":0,"e":-37.437,"e_rel":0.0},{"full_name":"Ti2NSe2_ABC_HMX","name":"Ti2NSe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.195,"d":5.827,"VBM_PBE":-2.183,"CBM_PBE":-2.183,"Eg_PBE":0.0,"VBM_PBE0":-2.342,"CBM_PBE0":-2.342,"Eg_PBE0":0.0,"IsGap":0,"e":-37.223,"e_rel":0.214},{"full_name":"Ti2NSe2_ABC_HX","name":"Ti2NSe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.164,"d":5.945,"VBM_PBE":-2.278,"CBM_PBE":-2.278,"Eg_PBE":0.0,"VBM_PBE0":-2.609,"CBM_PBE0":-2.609,"Eg_PBE0":0.0,"IsGap":0,"e":-36.949,"e_rel":0.489},{"full_name":"Ti2NSe2_ABA_H","name":"Ti2NSe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.209,"d":5.938,"VBM_PBE":-1.785,"CBM_PBE":-1.785,"Eg_PBE":0.0,"VBM_PBE0":-1.639,"CBM_PBE0":-1.639,"Eg_PBE0":0.0,"IsGap":0,"e":-36.384,"e_rel":1.053},{"full_name":"Ti2NSe2_ABA_HMX","name":"Ti2NSe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.185,"d":6.03,"VBM_PBE":-1.896,"CBM_PBE":-1.896,"Eg_PBE":0.0,"VBM_PBE0":-1.734,"CBM_PBE0":-1.734,"Eg_PBE0":0.0,"IsGap":0,"e":-36.085,"e_rel":1.352},{"full_name":"Ti2NSe2_ABA_HX","name":"Ti2NSe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.164,"d":6.111,"VBM_PBE":-2.049,"CBM_PBE":-2.049,"Eg_PBE":0.0,"VBM_PBE0":-2.114,"CBM_PBE0":-1.494,"Eg_PBE0":0.62,"IsGap":1,"e":-35.778,"e_rel":1.659},{"full_name":"V2NSe2_ABC_HM","name":"V2NSe2","n":1,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.115,"d":5.54,"VBM_PBE":-1.31,"CBM_PBE":-1.31,"Eg_PBE":0.0,"VBM_PBE0":-1.279,"CBM_PBE0":-1.279,"Eg_PBE0":0.0,"IsGap":0,"e":-37.688,"e_rel":0.0},{"full_name":"V2NSe2_ABC_HMX","name":"V2NSe2","n":1,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.092,"d":5.644,"VBM_PBE":-1.143,"CBM_PBE":-1.143,"Eg_PBE":0.0,"VBM_PBE0":-1.04,"CBM_PBE0":-1.04,"Eg_PBE0":0.0,"IsGap":0,"e":-37.409,"e_rel":0.279},{"full_name":"V2NSe2_ABC_HX","name":"V2NSe2","n":1,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.049,"d":5.766,"VBM_PBE":-1.32,"CBM_PBE":-1.32,"Eg_PBE":0.0,"VBM_PBE0":-1.606,"CBM_PBE0":-0.94,"Eg_PBE0":0.666,"IsGap":1,"e":-37.354,"e_rel":0.334},{"full_name":"V2NSe2_ABA_H","name":"V2NSe2","n":1,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.037,"d":5.943,"VBM_PBE":-1.005,"CBM_PBE":-1.005,"Eg_PBE":0.0,"VBM_PBE0":-1.32,"CBM_PBE0":-1.32,"Eg_PBE0":0.0,"IsGap":0,"e":-36.777,"e_rel":0.911},{"full_name":"V2NSe2_ABA_HMX","name":"V2NSe2","n":1,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.043,"d":5.93,"VBM_PBE":-1.131,"CBM_PBE":-1.131,"Eg_PBE":0.0,"VBM_PBE0":-1.302,"CBM_PBE0":-1.02,"Eg_PBE0":0.282,"IsGap":1,"e":-36.854,"e_rel":0.834},{"full_name":"V2NSe2_ABA_HX","name":"V2NSe2","n":1,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.026,"d":5.959,"VBM_PBE":-1.332,"CBM_PBE":-1.332,"Eg_PBE":0.0,"VBM_PBE0":-0.817,"CBM_PBE0":-0.817,"Eg_PBE0":0.0,"IsGap":0,"e":-36.903,"e_rel":0.785},{"full_name":"W2NSe2_ABC_HM","name":"W2NSe2","n":1,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.085,"d":6.371,"VBM_PBE":-1.254,"CBM_PBE":-1.254,"Eg_PBE":0.0,"VBM_PBE0":-1.327,"CBM_PBE0":-1.327,"Eg_PBE0":0.0,"IsGap":0,"e":-41.226,"e_rel":0.0},{"full_name":"W2NSe2_ABC_HMX","name":"W2NSe2","n":1,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.107,"d":6.296,"VBM_PBE":-1.089,"CBM_PBE":-1.089,"Eg_PBE":0.0,"VBM_PBE0":-1.084,"CBM_PBE0":-1.084,"Eg_PBE0":0.0,"IsGap":0,"e":-41.644,"e_rel":-0.419},{"full_name":"W2NSe2_ABC_HX","name":"W2NSe2","n":1,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.114,"d":6.21,"VBM_PBE":0.331,"CBM_PBE":0.331,"Eg_PBE":0.0,"VBM_PBE0":0.543,"CBM_PBE0":0.543,"Eg_PBE0":0.0,"IsGap":0,"e":-41.847,"e_rel":-0.621},{"full_name":"W2NSe2_ABA_H","name":"W2NSe2","n":1,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.069,"d":6.47,"VBM_PBE":-1.352,"CBM_PBE":-1.352,"Eg_PBE":0.0,"VBM_PBE0":-1.385,"CBM_PBE0":-1.385,"Eg_PBE0":0.0,"IsGap":0,"e":-41.718,"e_rel":-0.492},{"full_name":"W2NSe2_ABA_HMX","name":"W2NSe2","n":1,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.094,"d":6.371,"VBM_PBE":-1.188,"CBM_PBE":-1.188,"Eg_PBE":0.0,"VBM_PBE0":-1.218,"CBM_PBE0":-1.218,"Eg_PBE0":0.0,"IsGap":0,"e":-42.173,"e_rel":-0.947},{"full_name":"W2NSe2_ABA_HX","name":"W2NSe2","n":1,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.121,"d":6.278,"VBM_PBE":-0.724,"CBM_PBE":-0.724,"Eg_PBE":0.0,"VBM_PBE0":-0.672,"CBM_PBE0":-0.672,"Eg_PBE0":0.0,"IsGap":0,"e":-42.307,"e_rel":-1.082},{"full_name":"Y2NSe2_ABC_HM","name":"Y2NSe2","n":1,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.642,"d":6.576,"VBM_PBE":-3.598,"CBM_PBE":-3.598,"Eg_PBE":0.0,"VBM_PBE0":-4.015,"CBM_PBE0":-4.015,"Eg_PBE0":0.0,"IsGap":0,"e":-34.713,"e_rel":0.0},{"full_name":"Y2NSe2_ABC_HMX","name":"Y2NSe2","n":1,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.605,"d":6.712,"VBM_PBE":-3.539,"CBM_PBE":-3.539,"Eg_PBE":0.0,"VBM_PBE0":-3.948,"CBM_PBE0":-3.948,"Eg_PBE0":0.0,"IsGap":0,"e":-34.38,"e_rel":0.333},{"full_name":"Y2NSe2_ABC_HX","name":"Y2NSe2","n":1,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.818,"d":6.172,"VBM_PBE":-4.149,"CBM_PBE":-3.757,"Eg_PBE":0.392,"VBM_PBE0":-5.121,"CBM_PBE0":-3.217,"Eg_PBE0":1.904,"IsGap":1,"e":-33.848,"e_rel":0.865},{"full_name":"Y2NSe2_ABA_H","name":"Y2NSe2","n":1,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.6,"d":6.821,"VBM_PBE":-3.345,"CBM_PBE":-3.345,"Eg_PBE":0.0,"VBM_PBE0":-3.779,"CBM_PBE0":-3.779,"Eg_PBE0":0.0,"IsGap":0,"e":-33.841,"e_rel":0.872},{"full_name":"Y2NSe2_ABA_HMX","name":"Y2NSe2","n":1,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.577,"d":6.908,"VBM_PBE":-3.327,"CBM_PBE":-3.327,"Eg_PBE":0.0,"VBM_PBE0":-3.726,"CBM_PBE0":-3.726,"Eg_PBE0":0.0,"IsGap":0,"e":-33.585,"e_rel":1.128},{"full_name":"Y2NSe2_ABA_HX","name":"Y2NSe2","n":1,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.536,"d":7.011,"VBM_PBE":-3.225,"CBM_PBE":-3.225,"Eg_PBE":0.0,"VBM_PBE0":-3.664,"CBM_PBE0":-3.664,"Eg_PBE0":0.0,"IsGap":0,"e":-33.29,"e_rel":1.423},{"full_name":"Zr2NSe2_ABC_HM","name":"Zr2NSe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.476,"d":6.073,"VBM_PBE":-2.461,"CBM_PBE":-2.461,"Eg_PBE":0.0,"VBM_PBE0":-2.648,"CBM_PBE0":-2.648,"Eg_PBE0":0.0,"IsGap":0,"e":-39.247,"e_rel":0.0},{"full_name":"Zr2NSe2_ABC_HMX","name":"Zr2NSe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.462,"d":6.131,"VBM_PBE":-2.826,"CBM_PBE":-2.826,"Eg_PBE":0.0,"VBM_PBE0":-2.942,"CBM_PBE0":-2.942,"Eg_PBE0":0.0,"IsGap":0,"e":-39.047,"e_rel":0.2},{"full_name":"Zr2NSe2_ABC_HX","name":"Zr2NSe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.41,"d":6.296,"VBM_PBE":-3.027,"CBM_PBE":-3.027,"Eg_PBE":0.0,"VBM_PBE0":-3.462,"CBM_PBE0":-3.462,"Eg_PBE0":0.0,"IsGap":0,"e":-38.71,"e_rel":0.537},{"full_name":"Zr2NSe2_ABA_H","name":"Zr2NSe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.448,"d":6.34,"VBM_PBE":-2.177,"CBM_PBE":-2.177,"Eg_PBE":0.0,"VBM_PBE0":-2.139,"CBM_PBE0":-2.139,"Eg_PBE0":0.0,"IsGap":0,"e":-38.027,"e_rel":1.221},{"full_name":"Zr2NSe2_ABA_HMX","name":"Zr2NSe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.425,"d":6.417,"VBM_PBE":-2.292,"CBM_PBE":-2.292,"Eg_PBE":0.0,"VBM_PBE0":-2.155,"CBM_PBE0":-2.155,"Eg_PBE0":0.0,"IsGap":0,"e":-37.817,"e_rel":1.431},{"full_name":"Zr2NSe2_ABA_HX","name":"Zr2NSe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.409,"d":6.487,"VBM_PBE":-2.552,"CBM_PBE":-2.552,"Eg_PBE":0.0,"VBM_PBE0":-2.228,"CBM_PBE0":-2.228,"Eg_PBE0":0.0,"IsGap":0,"e":-37.656,"e_rel":1.592},{"full_name":"Cr2CTe2_ABC_HM","name":"Cr2CTe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.204,"d":5.93,"VBM_PBE":-1.265,"CBM_PBE":-1.265,"Eg_PBE":0.0,"VBM_PBE0":-1.303,"CBM_PBE0":-1.303,"Eg_PBE0":0.0,"IsGap":0,"e":-34.62,"e_rel":0.0},{"full_name":"Cr2CTe2_ABC_HMX","name":"Cr2CTe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.205,"d":6.017,"VBM_PBE":-1.288,"CBM_PBE":-1.288,"Eg_PBE":0.0,"VBM_PBE0":-1.394,"CBM_PBE0":-1.394,"Eg_PBE0":0.0,"IsGap":0,"e":-34.44,"e_rel":0.18},{"full_name":"Cr2CTe2_ABC_HX","name":"Cr2CTe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.193,"d":5.944,"VBM_PBE":-1.11,"CBM_PBE":-1.11,"Eg_PBE":0.0,"VBM_PBE0":-1.395,"CBM_PBE0":-1.395,"Eg_PBE0":0.0,"IsGap":0,"e":-34.216,"e_rel":0.405},{"full_name":"Cr2CTe2_ABA_H","name":"Cr2CTe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.161,"d":6.234,"VBM_PBE":-1.332,"CBM_PBE":-1.332,"Eg_PBE":0.0,"VBM_PBE0":-1.359,"CBM_PBE0":-1.359,"Eg_PBE0":0.0,"IsGap":0,"e":-33.399,"e_rel":1.221},{"full_name":"Cr2CTe2_ABA_HMX","name":"Cr2CTe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.177,"d":6.25,"VBM_PBE":3.205,"CBM_PBE":3.205,"Eg_PBE":0.0,"VBM_PBE0":2.696,"CBM_PBE0":2.696,"Eg_PBE0":0.0,"IsGap":0,"e":-33.398,"e_rel":1.222},{"full_name":"Cr2CTe2_ABA_HX","name":"Cr2CTe2","n":1,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.13,"d":6.182,"VBM_PBE":-1.03,"CBM_PBE":-1.03,"Eg_PBE":0.0,"VBM_PBE0":-1.11,"CBM_PBE0":-0.646,"Eg_PBE0":0.464,"IsGap":1,"e":-33.318,"e_rel":1.303},{"full_name":"Hf2CTe2_ABC_HM","name":"Hf2CTe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.472,"d":6.728,"VBM_PBE":2.226,"CBM_PBE":2.226,"Eg_PBE":0.0,"VBM_PBE0":2.184,"CBM_PBE0":2.184,"Eg_PBE0":0.0,"IsGap":0,"e":-39.296,"e_rel":0.0},{"full_name":"Hf2CTe2_ABC_HMX","name":"Hf2CTe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.43,"d":6.887,"VBM_PBE":-1.414,"CBM_PBE":-1.414,"Eg_PBE":0.0,"VBM_PBE0":-1.518,"CBM_PBE0":-1.518,"Eg_PBE0":0.0,"IsGap":0,"e":-39.086,"e_rel":0.21},{"full_name":"Hf2CTe2_ABC_HX","name":"Hf2CTe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.392,"d":7.034,"VBM_PBE":-1.47,"CBM_PBE":-1.47,"Eg_PBE":0.0,"VBM_PBE0":-1.637,"CBM_PBE0":-1.637,"Eg_PBE0":0.0,"IsGap":0,"e":-38.838,"e_rel":0.458},{"full_name":"Hf2CTe2_ABA_H","name":"Hf2CTe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.455,"d":7.019,"VBM_PBE":-1.467,"CBM_PBE":-1.467,"Eg_PBE":0.0,"VBM_PBE0":-1.582,"CBM_PBE0":-1.582,"Eg_PBE0":0.0,"IsGap":0,"e":-37.677,"e_rel":1.618},{"full_name":"Hf2CTe2_ABA_HMX","name":"Hf2CTe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.432,"d":7.099,"VBM_PBE":-1.227,"CBM_PBE":-1.227,"Eg_PBE":0.0,"VBM_PBE0":-1.384,"CBM_PBE0":-1.384,"Eg_PBE0":0.0,"IsGap":0,"e":-37.415,"e_rel":1.881},{"full_name":"Hf2CTe2_ABA_HX","name":"Hf2CTe2","n":1,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.373,"d":7.281,"VBM_PBE":-1.14,"CBM_PBE":-1.14,"Eg_PBE":0.0,"VBM_PBE0":-1.297,"CBM_PBE0":-1.297,"Eg_PBE0":0.0,"IsGap":0,"e":-37.101,"e_rel":2.194},{"full_name":"Mo2CTe2_ABC_HM","name":"Mo2CTe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.369,"d":6.144,"VBM_PBE":-1.159,"CBM_PBE":-1.159,"Eg_PBE":0.0,"VBM_PBE0":-1.316,"CBM_PBE0":-1.316,"Eg_PBE0":0.0,"IsGap":0,"e":-37.517,"e_rel":0.0},{"full_name":"Mo2CTe2_ABC_HMX","name":"Mo2CTe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.324,"d":6.345,"VBM_PBE":-0.537,"CBM_PBE":-0.537,"Eg_PBE":0.0,"VBM_PBE0":-0.555,"CBM_PBE0":-0.555,"Eg_PBE0":0.0,"IsGap":0,"e":-37.222,"e_rel":0.295},{"full_name":"Mo2CTe2_ABC_HX","name":"Mo2CTe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.264,"d":6.487,"VBM_PBE":-0.775,"CBM_PBE":-0.775,"Eg_PBE":0.0,"VBM_PBE0":-0.811,"CBM_PBE0":-0.811,"Eg_PBE0":0.0,"IsGap":0,"e":-37.196,"e_rel":0.322},{"full_name":"Mo2CTe2_ABA_H","name":"Mo2CTe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.204,"d":6.76,"VBM_PBE":3.992,"CBM_PBE":3.992,"Eg_PBE":0.0,"VBM_PBE0":4.078,"CBM_PBE0":4.078,"Eg_PBE0":0.0,"IsGap":0,"e":-36.37,"e_rel":1.147},{"full_name":"Mo2CTe2_ABA_HMX","name":"Mo2CTe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.214,"d":6.724,"VBM_PBE":-0.534,"CBM_PBE":-0.534,"Eg_PBE":0.0,"VBM_PBE0":-1.22,"CBM_PBE0":-1.22,"Eg_PBE0":0.0,"IsGap":0,"e":-36.573,"e_rel":0.944},{"full_name":"Mo2CTe2_ABA_HX","name":"Mo2CTe2","n":1,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.235,"d":6.634,"VBM_PBE":-0.661,"CBM_PBE":-0.661,"Eg_PBE":0.0,"VBM_PBE0":-0.706,"CBM_PBE0":-0.376,"Eg_PBE0":0.33,"IsGap":1,"e":-36.823,"e_rel":0.695},{"full_name":"Nb2CTe2_ABC_HM","name":"Nb2CTe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.408,"d":6.41,"VBM_PBE":-1.652,"CBM_PBE":-1.564,"Eg_PBE":0.088,"VBM_PBE0":-1.928,"CBM_PBE0":-1.352,"Eg_PBE0":0.576,"IsGap":1,"e":-38.121,"e_rel":0.0},{"full_name":"Nb2CTe2_ABC_HMX","name":"Nb2CTe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.427,"d":6.332,"VBM_PBE":2.501,"CBM_PBE":2.595,"Eg_PBE":0.094,"VBM_PBE0":2.122,"CBM_PBE0":2.943,"Eg_PBE0":0.821,"IsGap":1,"e":-38.135,"e_rel":-0.013},{"full_name":"Nb2CTe2_ABC_HX","name":"Nb2CTe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.393,"d":6.436,"VBM_PBE":-1.408,"CBM_PBE":-1.408,"Eg_PBE":0.0,"VBM_PBE0":-1.558,"CBM_PBE0":-1.168,"Eg_PBE0":0.39,"IsGap":1,"e":-37.955,"e_rel":0.166},{"full_name":"Nb2CTe2_ABA_H","name":"Nb2CTe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.213,"d":7.314,"VBM_PBE":-0.837,"CBM_PBE":-0.837,"Eg_PBE":0.0,"VBM_PBE0":-1.046,"CBM_PBE0":-1.046,"Eg_PBE0":0.0,"IsGap":0,"e":-36.067,"e_rel":2.054},{"full_name":"Nb2CTe2_ABA_HMX","name":"Nb2CTe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.395,"d":6.7,"VBM_PBE":-1.372,"CBM_PBE":-1.372,"Eg_PBE":0.0,"VBM_PBE0":-1.324,"CBM_PBE0":-1.324,"Eg_PBE0":0.0,"IsGap":0,"e":-36.363,"e_rel":1.758},{"full_name":"Nb2CTe2_ABA_HX","name":"Nb2CTe2","n":1,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.33,"d":6.878,"VBM_PBE":2.422,"CBM_PBE":2.422,"Eg_PBE":0.0,"VBM_PBE0":2.31,"CBM_PBE0":2.31,"Eg_PBE0":0.0,"IsGap":0,"e":-36.292,"e_rel":1.83},{"full_name":"Sc2CTe2_ABC_HM","name":"Sc2CTe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.403,"d":7.133,"VBM_PBE":-1.689,"CBM_PBE":-1.689,"Eg_PBE":0.0,"VBM_PBE0":-1.758,"CBM_PBE0":-1.758,"Eg_PBE0":0.0,"IsGap":0,"e":-31.663,"e_rel":0.0},{"full_name":"Sc2CTe2_ABC_HMX","name":"Sc2CTe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.391,"d":7.201,"VBM_PBE":0.447,"CBM_PBE":0.447,"Eg_PBE":0.0,"VBM_PBE0":0.41,"CBM_PBE0":0.41,"Eg_PBE0":0.0,"IsGap":0,"e":-31.453,"e_rel":0.21},{"full_name":"Sc2CTe2_ABC_HX","name":"Sc2CTe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.363,"d":7.339,"VBM_PBE":-1.483,"CBM_PBE":-1.483,"Eg_PBE":0.0,"VBM_PBE0":-1.556,"CBM_PBE0":-1.556,"Eg_PBE0":0.0,"IsGap":0,"e":-31.22,"e_rel":0.443},{"full_name":"Sc2CTe2_ABA_H","name":"Sc2CTe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.376,"d":7.344,"VBM_PBE":-1.53,"CBM_PBE":-1.53,"Eg_PBE":0.0,"VBM_PBE0":-1.672,"CBM_PBE0":-1.672,"Eg_PBE0":0.0,"IsGap":0,"e":-30.581,"e_rel":1.083},{"full_name":"Sc2CTe2_ABA_HMX","name":"Sc2CTe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.369,"d":7.394,"VBM_PBE":-1.513,"CBM_PBE":-1.513,"Eg_PBE":0.0,"VBM_PBE0":-1.643,"CBM_PBE0":-1.643,"Eg_PBE0":0.0,"IsGap":0,"e":-30.402,"e_rel":1.262},{"full_name":"Sc2CTe2_ABA_HX","name":"Sc2CTe2","n":1,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.334,"d":7.547,"VBM_PBE":-1.314,"CBM_PBE":-1.314,"Eg_PBE":0.0,"VBM_PBE0":-1.373,"CBM_PBE0":-1.373,"Eg_PBE0":0.0,"IsGap":0,"e":-30.185,"e_rel":1.478},{"full_name":"Ta2CTe2_ABC_HM","name":"Ta2CTe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.434,"d":6.267,"VBM_PBE":0.991,"CBM_PBE":0.991,"Eg_PBE":0.0,"VBM_PBE0":1.112,"CBM_PBE0":1.21,"Eg_PBE0":0.098,"IsGap":1,"e":-41.513,"e_rel":0.0},{"full_name":"Ta2CTe2_ABC_HMX","name":"Ta2CTe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.403,"d":6.344,"VBM_PBE":-1.104,"CBM_PBE":-1.104,"Eg_PBE":0.0,"VBM_PBE0":-1.536,"CBM_PBE0":-0.788,"Eg_PBE0":0.748,"IsGap":1,"e":-41.491,"e_rel":0.021},{"full_name":"Ta2CTe2_ABC_HX","name":"Ta2CTe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.384,"d":6.4,"VBM_PBE":-0.904,"CBM_PBE":-0.904,"Eg_PBE":0.0,"VBM_PBE0":-1.004,"CBM_PBE0":-0.7,"Eg_PBE0":0.304,"IsGap":1,"e":-41.279,"e_rel":0.234},{"full_name":"Ta2CTe2_ABA_H","name":"Ta2CTe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.192,"d":7.321,"VBM_PBE":-0.592,"CBM_PBE":-0.592,"Eg_PBE":0.0,"VBM_PBE0":-0.749,"CBM_PBE0":-0.749,"Eg_PBE0":0.0,"IsGap":0,"e":-39.367,"e_rel":2.146},{"full_name":"Ta2CTe2_ABA_HMX","name":"Ta2CTe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.394,"d":6.659,"VBM_PBE":0.167,"CBM_PBE":0.167,"Eg_PBE":0.0,"VBM_PBE0":0.213,"CBM_PBE0":0.213,"Eg_PBE0":0.0,"IsGap":0,"e":-39.628,"e_rel":1.885},{"full_name":"Ta2CTe2_ABA_HX","name":"Ta2CTe2","n":1,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.314,"d":6.891,"VBM_PBE":2.755,"CBM_PBE":2.755,"Eg_PBE":0.0,"VBM_PBE0":2.691,"CBM_PBE0":2.691,"Eg_PBE0":0.0,"IsGap":0,"e":-39.513,"e_rel":2.0},{"full_name":"Ti2CTe2_ABC_HM","name":"Ti2CTe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.29,"d":6.47,"VBM_PBE":-1.26,"CBM_PBE":-1.26,"Eg_PBE":0.0,"VBM_PBE0":-1.302,"CBM_PBE0":-1.302,"Eg_PBE0":0.0,"IsGap":0,"e":-34.644,"e_rel":0.0},{"full_name":"Ti2CTe2_ABC_HMX","name":"Ti2CTe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.282,"d":6.509,"VBM_PBE":-1.126,"CBM_PBE":-1.126,"Eg_PBE":0.0,"VBM_PBE0":-1.21,"CBM_PBE0":-1.21,"Eg_PBE0":0.0,"IsGap":0,"e":-34.417,"e_rel":0.226},{"full_name":"Ti2CTe2_ABC_HX","name":"Ti2CTe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.244,"d":6.692,"VBM_PBE":-1.148,"CBM_PBE":-1.148,"Eg_PBE":0.0,"VBM_PBE0":-1.273,"CBM_PBE0":-1.273,"Eg_PBE0":0.0,"IsGap":0,"e":-34.155,"e_rel":0.488},{"full_name":"Ti2CTe2_ABA_H","name":"Ti2CTe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.304,"d":6.608,"VBM_PBE":-1.239,"CBM_PBE":-1.239,"Eg_PBE":0.0,"VBM_PBE0":-1.429,"CBM_PBE0":-1.429,"Eg_PBE0":0.0,"IsGap":0,"e":-33.188,"e_rel":1.456},{"full_name":"Ti2CTe2_ABA_HMX","name":"Ti2CTe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.26,"d":6.828,"VBM_PBE":-1.02,"CBM_PBE":-1.02,"Eg_PBE":0.0,"VBM_PBE0":-1.256,"CBM_PBE0":-1.256,"Eg_PBE0":0.0,"IsGap":0,"e":-32.916,"e_rel":1.728},{"full_name":"Ti2CTe2_ABA_HX","name":"Ti2CTe2","n":1,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.232,"d":6.925,"VBM_PBE":-0.942,"CBM_PBE":-0.942,"Eg_PBE":0.0,"VBM_PBE0":-1.099,"CBM_PBE0":-1.099,"Eg_PBE0":0.0,"IsGap":0,"e":-32.652,"e_rel":1.991},{"full_name":"V2CTe2_ABC_HM","name":"V2CTe2","n":1,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.224,"d":6.053,"VBM_PBE":-1.258,"CBM_PBE":-1.258,"Eg_PBE":0.0,"VBM_PBE0":-1.284,"CBM_PBE0":-1.284,"Eg_PBE0":0.0,"IsGap":0,"e":-35.384,"e_rel":0.0},{"full_name":"V2CTe2_ABC_HMX","name":"V2CTe2","n":1,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.251,"d":5.947,"VBM_PBE":1.388,"CBM_PBE":1.388,"Eg_PBE":0.0,"VBM_PBE0":1.342,"CBM_PBE0":1.774,"Eg_PBE0":0.432,"IsGap":1,"e":-35.275,"e_rel":0.109},{"full_name":"V2CTe2_ABC_HX","name":"V2CTe2","n":1,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.219,"d":6.064,"VBM_PBE":-1.179,"CBM_PBE":-1.179,"Eg_PBE":0.0,"VBM_PBE0":-1.22,"CBM_PBE0":-1.22,"Eg_PBE0":0.0,"IsGap":0,"e":-35.066,"e_rel":0.319},{"full_name":"V2CTe2_ABA_H","name":"V2CTe2","n":1,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.261,"d":6.176,"VBM_PBE":-1.674,"CBM_PBE":-1.512,"Eg_PBE":0.162,"VBM_PBE0":-2.36,"CBM_PBE0":-0.952,"Eg_PBE0":1.408,"IsGap":1,"e":-34.022,"e_rel":1.363},{"full_name":"V2CTe2_ABA_HMX","name":"V2CTe2","n":1,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.242,"d":6.262,"VBM_PBE":2.727,"CBM_PBE":2.891,"Eg_PBE":0.164,"VBM_PBE0":2.484,"CBM_PBE0":3.229,"Eg_PBE0":0.745,"IsGap":1,"e":-33.8,"e_rel":1.584},{"full_name":"V2CTe2_ABA_HX","name":"V2CTe2","n":1,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.187,"d":6.428,"VBM_PBE":-1.443,"CBM_PBE":-1.443,"Eg_PBE":0.0,"VBM_PBE0":-1.247,"CBM_PBE0":-1.247,"Eg_PBE0":0.0,"IsGap":0,"e":-33.577,"e_rel":1.808},{"full_name":"W2CTe2_ABC_HM","name":"W2CTe2","n":1,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.398,"d":6.105,"VBM_PBE":3.301,"CBM_PBE":3.301,"Eg_PBE":0.0,"VBM_PBE0":3.439,"CBM_PBE0":3.439,"Eg_PBE0":0.0,"IsGap":0,"e":-40.901,"e_rel":0.0},{"full_name":"W2CTe2_ABC_HMX","name":"W2CTe2","n":1,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.353,"d":6.296,"VBM_PBE":-0.543,"CBM_PBE":-0.543,"Eg_PBE":0.0,"VBM_PBE0":-0.52,"CBM_PBE0":-0.52,"Eg_PBE0":0.0,"IsGap":0,"e":-40.525,"e_rel":0.376},{"full_name":"W2CTe2_ABC_HX","name":"W2CTe2","n":1,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.261,"d":6.528,"VBM_PBE":-0.72,"CBM_PBE":-0.72,"Eg_PBE":0.0,"VBM_PBE0":-0.716,"CBM_PBE0":-0.716,"Eg_PBE0":0.0,"IsGap":0,"e":-40.435,"e_rel":0.467},{"full_name":"W2CTe2_ABA_H","name":"W2CTe2","n":1,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.196,"d":6.81,"VBM_PBE":-0.163,"CBM_PBE":-0.163,"Eg_PBE":0.0,"VBM_PBE0":-0.031,"CBM_PBE0":-0.031,"Eg_PBE0":0.0,"IsGap":0,"e":-39.835,"e_rel":1.067},{"full_name":"W2CTe2_ABA_HMX","name":"W2CTe2","n":1,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.21,"d":6.753,"VBM_PBE":-0.647,"CBM_PBE":-0.647,"Eg_PBE":0.0,"VBM_PBE0":-0.6,"CBM_PBE0":-0.6,"Eg_PBE0":0.0,"IsGap":0,"e":-40.11,"e_rel":0.791},{"full_name":"W2CTe2_ABA_HX","name":"W2CTe2","n":1,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.229,"d":6.675,"VBM_PBE":-0.319,"CBM_PBE":-0.319,"Eg_PBE":0.0,"VBM_PBE0":-0.296,"CBM_PBE0":-0.018,"Eg_PBE0":0.278,"IsGap":1,"e":-40.432,"e_rel":0.469},{"full_name":"Y2CTe2_ABC_HM","name":"Y2CTe2","n":1,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.642,"d":7.546,"VBM_PBE":-2.319,"CBM_PBE":-2.319,"Eg_PBE":0.0,"VBM_PBE0":-2.556,"CBM_PBE0":-2.556,"Eg_PBE0":0.0,"IsGap":0,"e":-31.533,"e_rel":0.0},{"full_name":"Y2CTe2_ABC_HMX","name":"Y2CTe2","n":1,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.626,"d":7.627,"VBM_PBE":-0.355,"CBM_PBE":-0.355,"Eg_PBE":0.0,"VBM_PBE0":-0.572,"CBM_PBE0":-0.572,"Eg_PBE0":0.0,"IsGap":0,"e":-31.369,"e_rel":0.164},{"full_name":"Y2CTe2_ABC_HX","name":"Y2CTe2","n":1,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.607,"d":7.691,"VBM_PBE":-2.143,"CBM_PBE":-2.143,"Eg_PBE":0.0,"VBM_PBE0":-2.345,"CBM_PBE0":-2.345,"Eg_PBE0":0.0,"IsGap":0,"e":-31.194,"e_rel":0.339},{"full_name":"Y2CTe2_ABA_H","name":"Y2CTe2","n":1,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.592,"d":7.763,"VBM_PBE":-2.06,"CBM_PBE":-2.06,"Eg_PBE":0.0,"VBM_PBE0":-2.271,"CBM_PBE0":-2.271,"Eg_PBE0":0.0,"IsGap":0,"e":-30.52,"e_rel":1.013},{"full_name":"Y2CTe2_ABA_HMX","name":"Y2CTe2","n":1,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.579,"d":7.823,"VBM_PBE":-2.018,"CBM_PBE":-2.018,"Eg_PBE":0.0,"VBM_PBE0":-2.249,"CBM_PBE0":-2.249,"Eg_PBE0":0.0,"IsGap":0,"e":-30.393,"e_rel":1.14},{"full_name":"Y2CTe2_ABA_HX","name":"Y2CTe2","n":1,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.552,"d":7.901,"VBM_PBE":-1.913,"CBM_PBE":-1.913,"Eg_PBE":0.0,"VBM_PBE0":-2.124,"CBM_PBE0":-2.124,"Eg_PBE0":0.0,"IsGap":0,"e":-30.255,"e_rel":1.279},{"full_name":"Zr2CTe2_ABC_HM","name":"Zr2CTe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.494,"d":6.869,"VBM_PBE":-1.765,"CBM_PBE":-1.765,"Eg_PBE":0.0,"VBM_PBE0":-1.825,"CBM_PBE0":-1.825,"Eg_PBE0":0.0,"IsGap":0,"e":-36.504,"e_rel":0.0},{"full_name":"Zr2CTe2_ABC_HMX","name":"Zr2CTe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.465,"d":6.978,"VBM_PBE":-1.745,"CBM_PBE":-1.745,"Eg_PBE":0.0,"VBM_PBE0":-1.889,"CBM_PBE0":-1.889,"Eg_PBE0":0.0,"IsGap":0,"e":-36.309,"e_rel":0.195},{"full_name":"Zr2CTe2_ABC_HX","name":"Zr2CTe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.421,"d":7.154,"VBM_PBE":-1.592,"CBM_PBE":-1.592,"Eg_PBE":0.0,"VBM_PBE0":-1.708,"CBM_PBE0":-1.708,"Eg_PBE0":0.0,"IsGap":0,"e":-36.082,"e_rel":0.422},{"full_name":"Zr2CTe2_ABA_H","name":"Zr2CTe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.473,"d":7.137,"VBM_PBE":-1.571,"CBM_PBE":-1.571,"Eg_PBE":0.0,"VBM_PBE0":-1.73,"CBM_PBE0":-1.73,"Eg_PBE0":0.0,"IsGap":0,"e":-34.943,"e_rel":1.561},{"full_name":"Zr2CTe2_ABA_HMX","name":"Zr2CTe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.458,"d":7.212,"VBM_PBE":-1.559,"CBM_PBE":-1.559,"Eg_PBE":0.0,"VBM_PBE0":-1.764,"CBM_PBE0":-1.764,"Eg_PBE0":0.0,"IsGap":0,"e":-34.73,"e_rel":1.774},{"full_name":"Zr2CTe2_ABA_HX","name":"Zr2CTe2","n":1,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.39,"d":7.442,"VBM_PBE":-1.216,"CBM_PBE":-1.216,"Eg_PBE":0.0,"VBM_PBE0":-1.504,"CBM_PBE0":-1.504,"Eg_PBE0":0.0,"IsGap":0,"e":-34.477,"e_rel":2.027},{"full_name":"Cr2NTe2_ABC_HM","name":"Cr2NTe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.209,"d":5.917,"VBM_PBE":1.608,"CBM_PBE":1.608,"Eg_PBE":0.0,"VBM_PBE0":1.531,"CBM_PBE0":1.531,"Eg_PBE0":0.0,"IsGap":0,"e":-34.46,"e_rel":0.0},{"full_name":"Cr2NTe2_ABC_HMX","name":"Cr2NTe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.209,"d":5.967,"VBM_PBE":-1.075,"CBM_PBE":-1.075,"Eg_PBE":0.0,"VBM_PBE0":-1.265,"CBM_PBE0":-1.265,"Eg_PBE0":0.0,"IsGap":0,"e":-34.241,"e_rel":0.218},{"full_name":"Cr2NTe2_ABC_HX","name":"Cr2NTe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.17,"d":6.105,"VBM_PBE":-1.005,"CBM_PBE":-1.005,"Eg_PBE":0.0,"VBM_PBE0":-1.064,"CBM_PBE0":-1.064,"Eg_PBE0":0.0,"IsGap":0,"e":-33.937,"e_rel":0.522},{"full_name":"Cr2NTe2_ABA_H","name":"Cr2NTe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.211,"d":6.112,"VBM_PBE":-1.423,"CBM_PBE":-1.423,"Eg_PBE":0.0,"VBM_PBE0":-1.75,"CBM_PBE0":-1.75,"Eg_PBE0":0.0,"IsGap":0,"e":-33.701,"e_rel":0.759},{"full_name":"Cr2NTe2_ABA_HMX","name":"Cr2NTe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.134,"d":6.34,"VBM_PBE":-1.178,"CBM_PBE":-1.178,"Eg_PBE":0.0,"VBM_PBE0":-1.143,"CBM_PBE0":-1.143,"Eg_PBE0":0.0,"IsGap":0,"e":-33.46,"e_rel":1.0},{"full_name":"Cr2NTe2_ABA_HX","name":"Cr2NTe2","n":1,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.094,"d":6.271,"VBM_PBE":-1.055,"CBM_PBE":-1.055,"Eg_PBE":0.0,"VBM_PBE0":-0.82,"CBM_PBE0":-0.82,"Eg_PBE0":0.0,"IsGap":0,"e":-33.312,"e_rel":1.148},{"full_name":"Hf2NTe2_ABC_HM","name":"Hf2NTe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.476,"d":6.52,"VBM_PBE":-1.392,"CBM_PBE":-1.392,"Eg_PBE":0.0,"VBM_PBE0":-1.606,"CBM_PBE0":-1.606,"Eg_PBE0":0.0,"IsGap":0,"e":-39.604,"e_rel":0.0},{"full_name":"Hf2NTe2_ABC_HMX","name":"Hf2NTe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.455,"d":6.599,"VBM_PBE":2.297,"CBM_PBE":2.297,"Eg_PBE":0.0,"VBM_PBE0":2.051,"CBM_PBE0":2.051,"Eg_PBE0":0.0,"IsGap":0,"e":-39.574,"e_rel":0.03},{"full_name":"Hf2NTe2_ABC_HX","name":"Hf2NTe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.438,"d":6.65,"VBM_PBE":-1.499,"CBM_PBE":-1.499,"Eg_PBE":0.0,"VBM_PBE0":-1.792,"CBM_PBE0":-1.792,"Eg_PBE0":0.0,"IsGap":0,"e":-39.399,"e_rel":0.205},{"full_name":"Hf2NTe2_ABA_H","name":"Hf2NTe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.436,"d":6.905,"VBM_PBE":-1.467,"CBM_PBE":-1.467,"Eg_PBE":0.0,"VBM_PBE0":-1.66,"CBM_PBE0":-1.66,"Eg_PBE0":0.0,"IsGap":0,"e":-38.036,"e_rel":1.568},{"full_name":"Hf2NTe2_ABA_HMX","name":"Hf2NTe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.41,"d":7.009,"VBM_PBE":2.53,"CBM_PBE":2.53,"Eg_PBE":0.0,"VBM_PBE0":2.558,"CBM_PBE0":2.558,"Eg_PBE0":0.0,"IsGap":0,"e":-37.882,"e_rel":1.723},{"full_name":"Hf2NTe2_ABA_HX","name":"Hf2NTe2","n":1,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.298,"d":7.372,"VBM_PBE":-0.982,"CBM_PBE":-0.982,"Eg_PBE":0.0,"VBM_PBE0":-1.188,"CBM_PBE0":-1.188,"Eg_PBE0":0.0,"IsGap":0,"e":-37.716,"e_rel":1.889},{"full_name":"Mo2NTe2_ABC_HM","name":"Mo2NTe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.419,"d":5.972,"VBM_PBE":2.961,"CBM_PBE":2.961,"Eg_PBE":0.0,"VBM_PBE0":2.762,"CBM_PBE0":2.762,"Eg_PBE0":0.0,"IsGap":0,"e":-36.854,"e_rel":0.0},{"full_name":"Mo2NTe2_ABC_HMX","name":"Mo2NTe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.359,"d":6.216,"VBM_PBE":1.774,"CBM_PBE":1.774,"Eg_PBE":0.0,"VBM_PBE0":1.585,"CBM_PBE0":1.585,"Eg_PBE0":0.0,"IsGap":0,"e":-36.44,"e_rel":0.414},{"full_name":"Mo2NTe2_ABC_HX","name":"Mo2NTe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.236,"d":6.475,"VBM_PBE":-0.705,"CBM_PBE":-0.705,"Eg_PBE":0.0,"VBM_PBE0":-0.654,"CBM_PBE0":-0.654,"Eg_PBE0":0.0,"IsGap":0,"e":-36.312,"e_rel":0.542},{"full_name":"Mo2NTe2_ABA_H","name":"Mo2NTe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.165,"d":6.838,"VBM_PBE":-0.208,"CBM_PBE":-0.208,"Eg_PBE":0.0,"VBM_PBE0":-0.275,"CBM_PBE0":-0.275,"Eg_PBE0":0.0,"IsGap":0,"e":-36.111,"e_rel":0.743},{"full_name":"Mo2NTe2_ABA_HMX","name":"Mo2NTe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.193,"d":6.735,"VBM_PBE":4.035,"CBM_PBE":4.035,"Eg_PBE":0.0,"VBM_PBE0":3.963,"CBM_PBE0":3.963,"Eg_PBE0":0.0,"IsGap":0,"e":-36.233,"e_rel":0.622},{"full_name":"Mo2NTe2_ABA_HX","name":"Mo2NTe2","n":1,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.203,"d":6.701,"VBM_PBE":-0.315,"CBM_PBE":-0.315,"Eg_PBE":0.0,"VBM_PBE0":-0.228,"CBM_PBE0":-0.228,"Eg_PBE0":0.0,"IsGap":0,"e":-36.309,"e_rel":0.546},{"full_name":"Nb2NTe2_ABC_HM","name":"Nb2NTe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.42,"d":6.277,"VBM_PBE":-1.214,"CBM_PBE":-1.214,"Eg_PBE":0.0,"VBM_PBE0":-1.235,"CBM_PBE0":-1.235,"Eg_PBE0":0.0,"IsGap":0,"e":-37.87,"e_rel":0.0},{"full_name":"Nb2NTe2_ABC_HMX","name":"Nb2NTe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.398,"d":6.36,"VBM_PBE":2.916,"CBM_PBE":2.916,"Eg_PBE":0.0,"VBM_PBE0":2.965,"CBM_PBE0":2.965,"Eg_PBE0":0.0,"IsGap":0,"e":-37.658,"e_rel":0.212},{"full_name":"Nb2NTe2_ABC_HX","name":"Nb2NTe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.352,"d":6.495,"VBM_PBE":-1.101,"CBM_PBE":-1.101,"Eg_PBE":0.0,"VBM_PBE0":-1.4,"CBM_PBE0":-1.21,"Eg_PBE0":0.19,"IsGap":1,"e":-37.509,"e_rel":0.361},{"full_name":"Nb2NTe2_ABA_H","name":"Nb2NTe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.298,"d":6.86,"VBM_PBE":2.724,"CBM_PBE":2.724,"Eg_PBE":0.0,"VBM_PBE0":2.758,"CBM_PBE0":2.758,"Eg_PBE0":0.0,"IsGap":0,"e":-36.519,"e_rel":1.351},{"full_name":"Nb2NTe2_ABA_HMX","name":"Nb2NTe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.32,"d":6.782,"VBM_PBE":1.037,"CBM_PBE":1.037,"Eg_PBE":0.0,"VBM_PBE0":1.023,"CBM_PBE0":1.023,"Eg_PBE0":0.0,"IsGap":0,"e":-36.65,"e_rel":1.221},{"full_name":"Nb2NTe2_ABA_HX","name":"Nb2NTe2","n":1,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.324,"d":6.76,"VBM_PBE":2.469,"CBM_PBE":2.469,"Eg_PBE":0.0,"VBM_PBE0":2.63,"CBM_PBE0":2.63,"Eg_PBE0":0.0,"IsGap":0,"e":-36.754,"e_rel":1.116},{"full_name":"Sc2NTe2_ABC_HM","name":"Sc2NTe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.387,"d":6.821,"VBM_PBE":-1.336,"CBM_PBE":-1.336,"Eg_PBE":0.0,"VBM_PBE0":-1.438,"CBM_PBE0":-1.438,"Eg_PBE0":0.0,"IsGap":0,"e":-33.05,"e_rel":0.0},{"full_name":"Sc2NTe2_ABC_HMX","name":"Sc2NTe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.377,"d":6.906,"VBM_PBE":-1.246,"CBM_PBE":-1.246,"Eg_PBE":0.0,"VBM_PBE0":-1.325,"CBM_PBE0":-1.325,"Eg_PBE0":0.0,"IsGap":0,"e":-32.801,"e_rel":0.249},{"full_name":"Sc2NTe2_ABC_HX","name":"Sc2NTe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.331,"d":7.097,"VBM_PBE":-1.183,"CBM_PBE":-1.183,"Eg_PBE":0.0,"VBM_PBE0":-1.334,"CBM_PBE0":-1.334,"Eg_PBE0":0.0,"IsGap":0,"e":-32.561,"e_rel":0.489},{"full_name":"Sc2NTe2_ABA_H","name":"Sc2NTe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.385,"d":7.005,"VBM_PBE":-1.461,"CBM_PBE":-1.461,"Eg_PBE":0.0,"VBM_PBE0":-1.541,"CBM_PBE0":-1.541,"Eg_PBE0":0.0,"IsGap":0,"e":-32.025,"e_rel":1.025},{"full_name":"Sc2NTe2_ABA_HMX","name":"Sc2NTe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.351,"d":7.16,"VBM_PBE":-1.307,"CBM_PBE":-1.307,"Eg_PBE":0.0,"VBM_PBE0":-1.348,"CBM_PBE0":-1.348,"Eg_PBE0":0.0,"IsGap":0,"e":-31.767,"e_rel":1.283},{"full_name":"Sc2NTe2_ABA_HX","name":"Sc2NTe2","n":1,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.32,"d":7.275,"VBM_PBE":-1.169,"CBM_PBE":-1.169,"Eg_PBE":0.0,"VBM_PBE0":-1.221,"CBM_PBE0":-1.221,"Eg_PBE0":0.0,"IsGap":0,"e":-31.537,"e_rel":1.513},{"full_name":"Ta2NTe2_ABC_HM","name":"Ta2NTe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.432,"d":6.195,"VBM_PBE":3.18,"CBM_PBE":3.18,"Eg_PBE":0.0,"VBM_PBE0":3.186,"CBM_PBE0":3.186,"Eg_PBE0":0.0,"IsGap":0,"e":-40.905,"e_rel":0.0},{"full_name":"Ta2NTe2_ABC_HMX","name":"Ta2NTe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.403,"d":6.29,"VBM_PBE":3.224,"CBM_PBE":3.224,"Eg_PBE":0.0,"VBM_PBE0":3.276,"CBM_PBE0":3.276,"Eg_PBE0":0.0,"IsGap":0,"e":-40.68,"e_rel":0.225},{"full_name":"Ta2NTe2_ABC_HX","name":"Ta2NTe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.333,"d":6.487,"VBM_PBE":-0.904,"CBM_PBE":-0.904,"Eg_PBE":0.0,"VBM_PBE0":-1.21,"CBM_PBE0":-1.21,"Eg_PBE0":0.0,"IsGap":0,"e":-40.485,"e_rel":0.42},{"full_name":"Ta2NTe2_ABA_H","name":"Ta2NTe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.286,"d":6.842,"VBM_PBE":3.076,"CBM_PBE":3.076,"Eg_PBE":0.0,"VBM_PBE0":3.032,"CBM_PBE0":3.032,"Eg_PBE0":0.0,"IsGap":0,"e":-39.494,"e_rel":1.41},{"full_name":"Ta2NTe2_ABA_HMX","name":"Ta2NTe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.306,"d":6.772,"VBM_PBE":1.272,"CBM_PBE":1.272,"Eg_PBE":0.0,"VBM_PBE0":1.216,"CBM_PBE0":1.216,"Eg_PBE0":0.0,"IsGap":0,"e":-39.673,"e_rel":1.232},{"full_name":"Ta2NTe2_ABA_HX","name":"Ta2NTe2","n":1,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.305,"d":6.764,"VBM_PBE":2.678,"CBM_PBE":2.678,"Eg_PBE":0.0,"VBM_PBE0":2.63,"CBM_PBE0":2.63,"Eg_PBE0":0.0,"IsGap":0,"e":-39.834,"e_rel":1.071},{"full_name":"Ti2NTe2_ABC_HM","name":"Ti2NTe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.301,"d":6.223,"VBM_PBE":-1.39,"CBM_PBE":-1.39,"Eg_PBE":0.0,"VBM_PBE0":-1.547,"CBM_PBE0":-1.547,"Eg_PBE0":0.0,"IsGap":0,"e":-35.289,"e_rel":0.0},{"full_name":"Ti2NTe2_ABC_HMX","name":"Ti2NTe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.3,"d":6.231,"VBM_PBE":1.155,"CBM_PBE":1.155,"Eg_PBE":0.0,"VBM_PBE0":1.007,"CBM_PBE0":1.007,"Eg_PBE0":0.0,"IsGap":0,"e":-35.201,"e_rel":0.089},{"full_name":"Ti2NTe2_ABC_HX","name":"Ti2NTe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.277,"d":6.34,"VBM_PBE":-1.426,"CBM_PBE":-1.426,"Eg_PBE":0.0,"VBM_PBE0":-1.63,"CBM_PBE0":-1.63,"Eg_PBE0":0.0,"IsGap":0,"e":-34.961,"e_rel":0.328},{"full_name":"Ti2NTe2_ABA_H","name":"Ti2NTe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.309,"d":6.45,"VBM_PBE":2.794,"CBM_PBE":2.794,"Eg_PBE":0.0,"VBM_PBE0":2.838,"CBM_PBE0":2.838,"Eg_PBE0":0.0,"IsGap":0,"e":-33.91,"e_rel":1.379},{"full_name":"Ti2NTe2_ABA_HMX","name":"Ti2NTe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.285,"d":6.55,"VBM_PBE":2.926,"CBM_PBE":2.926,"Eg_PBE":0.0,"VBM_PBE0":3.05,"CBM_PBE0":3.05,"Eg_PBE0":0.0,"IsGap":0,"e":-33.684,"e_rel":1.605},{"full_name":"Ti2NTe2_ABA_HX","name":"Ti2NTe2","n":1,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.206,"d":6.842,"VBM_PBE":3.268,"CBM_PBE":3.268,"Eg_PBE":0.0,"VBM_PBE0":3.09,"CBM_PBE0":3.09,"Eg_PBE0":0.0,"IsGap":0,"e":-33.411,"e_rel":1.878},{"full_name":"V2NTe2_ABC_HM","name":"V2NTe2","n":1,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.234,"d":5.903,"VBM_PBE":-1.155,"CBM_PBE":-1.155,"Eg_PBE":0.0,"VBM_PBE0":-1.23,"CBM_PBE0":-1.23,"Eg_PBE0":0.0,"IsGap":0,"e":-35.518,"e_rel":0.0},{"full_name":"V2NTe2_ABC_HMX","name":"V2NTe2","n":1,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.215,"d":6.011,"VBM_PBE":3.399,"CBM_PBE":3.399,"Eg_PBE":0.0,"VBM_PBE0":3.237,"CBM_PBE0":3.237,"Eg_PBE0":0.0,"IsGap":0,"e":-35.246,"e_rel":0.272},{"full_name":"V2NTe2_ABC_HX","name":"V2NTe2","n":1,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.169,"d":6.29,"VBM_PBE":-0.96,"CBM_PBE":-0.96,"Eg_PBE":0.0,"VBM_PBE0":-1.034,"CBM_PBE0":-1.034,"Eg_PBE0":0.0,"IsGap":0,"e":-35.007,"e_rel":0.511},{"full_name":"V2NTe2_ABA_H","name":"V2NTe2","n":1,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.202,"d":6.271,"VBM_PBE":-1.222,"CBM_PBE":-1.222,"Eg_PBE":0.0,"VBM_PBE0":-1.58,"CBM_PBE0":-1.58,"Eg_PBE0":0.0,"IsGap":0,"e":-34.19,"e_rel":1.328},{"full_name":"V2NTe2_ABA_HMX","name":"V2NTe2","n":1,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.19,"d":6.295,"VBM_PBE":1.61,"CBM_PBE":1.61,"Eg_PBE":0.0,"VBM_PBE0":1.156,"CBM_PBE0":1.156,"Eg_PBE0":0.0,"IsGap":0,"e":-34.116,"e_rel":1.402},{"full_name":"V2NTe2_ABA_HX","name":"V2NTe2","n":1,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.173,"d":6.344,"VBM_PBE":3.216,"CBM_PBE":3.216,"Eg_PBE":0.0,"VBM_PBE0":3.646,"CBM_PBE0":3.646,"Eg_PBE0":0.0,"IsGap":0,"e":-34.074,"e_rel":1.444},{"full_name":"W2NTe2_ABC_HM","name":"W2NTe2","n":1,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.471,"d":5.85,"VBM_PBE":-0.716,"CBM_PBE":-0.716,"Eg_PBE":0.0,"VBM_PBE0":-0.925,"CBM_PBE0":-0.925,"Eg_PBE0":0.0,"IsGap":0,"e":-39.797,"e_rel":0.0},{"full_name":"W2NTe2_ABC_HMX","name":"W2NTe2","n":1,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.383,"d":6.223,"VBM_PBE":1.714,"CBM_PBE":1.714,"Eg_PBE":0.0,"VBM_PBE0":1.539,"CBM_PBE0":1.539,"Eg_PBE0":0.0,"IsGap":0,"e":-39.306,"e_rel":0.492},{"full_name":"W2NTe2_ABC_HX","name":"W2NTe2","n":1,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.228,"d":6.527,"VBM_PBE":-0.569,"CBM_PBE":-0.569,"Eg_PBE":0.0,"VBM_PBE0":-0.463,"CBM_PBE0":-0.463,"Eg_PBE0":0.0,"IsGap":0,"e":-39.249,"e_rel":0.548},{"full_name":"W2NTe2_ABA_H","name":"W2NTe2","n":1,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.158,"d":6.881,"VBM_PBE":-0.488,"CBM_PBE":-0.488,"Eg_PBE":0.0,"VBM_PBE0":-0.547,"CBM_PBE0":-0.547,"Eg_PBE0":0.0,"IsGap":0,"e":-39.149,"e_rel":0.649},{"full_name":"W2NTe2_ABA_HMX","name":"W2NTe2","n":1,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.18,"d":6.806,"VBM_PBE":-0.111,"CBM_PBE":-0.111,"Eg_PBE":0.0,"VBM_PBE0":-0.142,"CBM_PBE0":-0.142,"Eg_PBE0":0.0,"IsGap":0,"e":-39.333,"e_rel":0.465},{"full_name":"W2NTe2_ABA_HX","name":"W2NTe2","n":1,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.203,"d":6.731,"VBM_PBE":-0.681,"CBM_PBE":-0.681,"Eg_PBE":0.0,"VBM_PBE0":-0.64,"CBM_PBE0":-0.64,"Eg_PBE0":0.0,"IsGap":0,"e":-39.503,"e_rel":0.294},{"full_name":"Y2NTe2_ABC_HM","name":"Y2NTe2","n":1,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.649,"d":7.182,"VBM_PBE":1.304,"CBM_PBE":1.304,"Eg_PBE":0.0,"VBM_PBE0":1.215,"CBM_PBE0":1.215,"Eg_PBE0":0.0,"IsGap":0,"e":-33.196,"e_rel":0.0},{"full_name":"Y2NTe2_ABC_HMX","name":"Y2NTe2","n":1,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.596,"d":7.356,"VBM_PBE":-1.882,"CBM_PBE":-1.882,"Eg_PBE":0.0,"VBM_PBE0":-2.009,"CBM_PBE0":-2.009,"Eg_PBE0":0.0,"IsGap":0,"e":-32.927,"e_rel":0.268},{"full_name":"Y2NTe2_ABC_HX","name":"Y2NTe2","n":1,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.553,"d":7.504,"VBM_PBE":-1.714,"CBM_PBE":-1.714,"Eg_PBE":0.0,"VBM_PBE0":-1.837,"CBM_PBE0":-1.837,"Eg_PBE0":0.0,"IsGap":0,"e":-32.688,"e_rel":0.508},{"full_name":"Y2NTe2_ABA_H","name":"Y2NTe2","n":1,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.625,"d":7.426,"VBM_PBE":-2.096,"CBM_PBE":-2.096,"Eg_PBE":0.0,"VBM_PBE0":-2.3,"CBM_PBE0":-2.3,"Eg_PBE0":0.0,"IsGap":0,"e":-32.176,"e_rel":1.02},{"full_name":"Y2NTe2_ABA_HMX","name":"Y2NTe2","n":1,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.578,"d":7.55,"VBM_PBE":-1.975,"CBM_PBE":-1.975,"Eg_PBE":0.0,"VBM_PBE0":-2.075,"CBM_PBE0":-2.075,"Eg_PBE0":0.0,"IsGap":0,"e":-31.951,"e_rel":1.245},{"full_name":"Y2NTe2_ABA_HX","name":"Y2NTe2","n":1,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.547,"d":7.635,"VBM_PBE":-1.877,"CBM_PBE":-1.877,"Eg_PBE":0.0,"VBM_PBE0":-2.012,"CBM_PBE0":-2.012,"Eg_PBE0":0.0,"IsGap":0,"e":-31.761,"e_rel":1.435},{"full_name":"Zr2NTe2_ABC_HM","name":"Zr2NTe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.482,"d":6.723,"VBM_PBE":-1.735,"CBM_PBE":-1.735,"Eg_PBE":0.0,"VBM_PBE0":-1.936,"CBM_PBE0":-1.936,"Eg_PBE0":0.0,"IsGap":0,"e":-37.029,"e_rel":0.0},{"full_name":"Zr2NTe2_ABC_HMX","name":"Zr2NTe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.484,"d":6.706,"VBM_PBE":-1.909,"CBM_PBE":-1.909,"Eg_PBE":0.0,"VBM_PBE0":-2.177,"CBM_PBE0":-2.177,"Eg_PBE0":0.0,"IsGap":0,"e":-37.001,"e_rel":0.028},{"full_name":"Zr2NTe2_ABC_HX","name":"Zr2NTe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.476,"d":6.731,"VBM_PBE":-1.96,"CBM_PBE":-1.96,"Eg_PBE":0.0,"VBM_PBE0":-2.248,"CBM_PBE0":-2.248,"Eg_PBE0":0.0,"IsGap":0,"e":-36.863,"e_rel":0.166},{"full_name":"Zr2NTe2_ABA_H","name":"Zr2NTe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.471,"d":6.999,"VBM_PBE":2.134,"CBM_PBE":2.134,"Eg_PBE":0.0,"VBM_PBE0":1.99,"CBM_PBE0":1.99,"Eg_PBE0":0.0,"IsGap":0,"e":-35.596,"e_rel":1.433},{"full_name":"Zr2NTe2_ABA_HMX","name":"Zr2NTe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.451,"d":7.071,"VBM_PBE":2.067,"CBM_PBE":2.067,"Eg_PBE":0.0,"VBM_PBE0":2.061,"CBM_PBE0":2.061,"Eg_PBE0":0.0,"IsGap":0,"e":-35.454,"e_rel":1.575},{"full_name":"Zr2NTe2_ABA_HX","name":"Zr2NTe2","n":1,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.354,"d":7.373,"VBM_PBE":-1.295,"CBM_PBE":-1.295,"Eg_PBE":0.0,"VBM_PBE0":-1.603,"CBM_PBE0":-1.603,"Eg_PBE0":0.0,"IsGap":0,"e":-35.254,"e_rel":1.775},{"full_name":"Cr3C2Br2_ABC_HM","name":"Cr3C2Br2","n":2,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.178,"d":7.694,"VBM_PBE":-1.24,"CBM_PBE":-1.24,"Eg_PBE":0.0,"VBM_PBE0":-1.698,"CBM_PBE0":-1.698,"Eg_PBE0":0.0,"IsGap":0,"e":-51.166,"e_rel":0.0},{"full_name":"Cr3C2Br2_ABC_HMX","name":"Cr3C2Br2","n":2,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.159,"d":7.828,"VBM_PBE":-1.176,"CBM_PBE":-1.176,"Eg_PBE":0.0,"VBM_PBE0":-1.412,"CBM_PBE0":-1.014,"Eg_PBE0":0.398,"IsGap":1,"e":-50.8,"e_rel":0.366},{"full_name":"Cr3C2Br2_ABC_HX","name":"Cr3C2Br2","n":2,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.117,"d":7.982,"VBM_PBE":-1.118,"CBM_PBE":-1.118,"Eg_PBE":0.0,"VBM_PBE0":-1.474,"CBM_PBE0":-0.914,"Eg_PBE0":0.56,"IsGap":1,"e":-50.42,"e_rel":0.746},{"full_name":"Cr3C2Br2_ABA_H","name":"Cr3C2Br2","n":2,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.114,"d":8.402,"VBM_PBE":-1.031,"CBM_PBE":-1.031,"Eg_PBE":0.0,"VBM_PBE0":-1.764,"CBM_PBE0":-1.328,"Eg_PBE0":0.436,"IsGap":1,"e":-49.404,"e_rel":1.762},{"full_name":"Cr3C2Br2_ABA_HMX","name":"Cr3C2Br2","n":2,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":2.962,"d":8.638,"VBM_PBE":-0.386,"CBM_PBE":-0.386,"Eg_PBE":0.0,"VBM_PBE0":-0.78,"CBM_PBE0":-0.78,"Eg_PBE0":0.0,"IsGap":0,"e":-49.119,"e_rel":2.047},{"full_name":"Cr3C2Br2_ABA_HX","name":"Cr3C2Br2","n":2,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.945,"d":8.668,"VBM_PBE":-0.241,"CBM_PBE":-0.241,"Eg_PBE":0.0,"VBM_PBE0":-0.806,"CBM_PBE0":-0.806,"Eg_PBE0":0.0,"IsGap":0,"e":-49.109,"e_rel":2.058},{"full_name":"Hf3C2Br2_ABC_HM","name":"Hf3C2Br2","n":2,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.41,"d":8.855,"VBM_PBE":0.538,"CBM_PBE":0.538,"Eg_PBE":0.0,"VBM_PBE0":0.727,"CBM_PBE0":0.727,"Eg_PBE0":0.0,"IsGap":0,"e":-59.554,"e_rel":0.0},{"full_name":"Hf3C2Br2_ABC_HMX","name":"Hf3C2Br2","n":2,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.389,"d":8.955,"VBM_PBE":0.472,"CBM_PBE":0.472,"Eg_PBE":0.0,"VBM_PBE0":0.672,"CBM_PBE0":0.78,"Eg_PBE0":0.108,"IsGap":1,"e":-59.364,"e_rel":0.189},{"full_name":"Hf3C2Br2_ABC_HX","name":"Hf3C2Br2","n":2,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.367,"d":9.059,"VBM_PBE":0.285,"CBM_PBE":0.285,"Eg_PBE":0.0,"VBM_PBE0":0.492,"CBM_PBE0":0.492,"Eg_PBE0":0.0,"IsGap":0,"e":-59.162,"e_rel":0.392},{"full_name":"Hf3C2Br2_ABA_H","name":"Hf3C2Br2","n":2,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.369,"d":9.479,"VBM_PBE":0.736,"CBM_PBE":0.736,"Eg_PBE":0.0,"VBM_PBE0":1.038,"CBM_PBE0":1.45,"Eg_PBE0":0.412,"IsGap":1,"e":-56.407,"e_rel":3.147},{"full_name":"Hf3C2Br2_ABA_HMX","name":"Hf3C2Br2","n":2,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.348,"d":9.536,"VBM_PBE":0.327,"CBM_PBE":0.327,"Eg_PBE":0.0,"VBM_PBE0":0.693,"CBM_PBE0":0.693,"Eg_PBE0":0.0,"IsGap":0,"e":-56.293,"e_rel":3.26},{"full_name":"Hf3C2Br2_ABA_HX","name":"Hf3C2Br2","n":2,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.329,"d":9.624,"VBM_PBE":0.079,"CBM_PBE":0.079,"Eg_PBE":0.0,"VBM_PBE0":-0.49,"CBM_PBE0":0.346,"Eg_PBE0":0.836,"IsGap":1,"e":-56.162,"e_rel":3.391},{"full_name":"Mo3C2Br2_ABC_HM","name":"Mo3C2Br2","n":2,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.179,"d":8.829,"VBM_PBE":-0.178,"CBM_PBE":-0.178,"Eg_PBE":0.0,"VBM_PBE0":-0.301,"CBM_PBE0":-0.301,"Eg_PBE0":0.0,"IsGap":0,"e":-54.142,"e_rel":0.0},{"full_name":"Mo3C2Br2_ABC_HMX","name":"Mo3C2Br2","n":2,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.176,"d":8.827,"VBM_PBE":-0.027,"CBM_PBE":-0.027,"Eg_PBE":0.0,"VBM_PBE0":-0.135,"CBM_PBE0":-0.135,"Eg_PBE0":0.0,"IsGap":0,"e":-54.161,"e_rel":-0.02},{"full_name":"Mo3C2Br2_ABC_HX","name":"Mo3C2Br2","n":2,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.171,"d":8.845,"VBM_PBE":0.074,"CBM_PBE":0.074,"Eg_PBE":0.0,"VBM_PBE0":0.0,"CBM_PBE0":0.0,"Eg_PBE0":0.0,"IsGap":0,"e":-54.164,"e_rel":-0.022},{"full_name":"Mo3C2Br2_ABA_H","name":"Mo3C2Br2","n":2,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.062,"d":9.449,"VBM_PBE":0.194,"CBM_PBE":0.194,"Eg_PBE":0.0,"VBM_PBE0":0.152,"CBM_PBE0":0.152,"Eg_PBE0":0.0,"IsGap":0,"e":-53.699,"e_rel":0.443},{"full_name":"Mo3C2Br2_ABA_HMX","name":"Mo3C2Br2","n":2,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.064,"d":9.448,"VBM_PBE":0.339,"CBM_PBE":0.339,"Eg_PBE":0.0,"VBM_PBE0":0.297,"CBM_PBE0":0.297,"Eg_PBE0":0.0,"IsGap":0,"e":-53.75,"e_rel":0.391},{"full_name":"Mo3C2Br2_ABA_HX","name":"Mo3C2Br2","n":2,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.07,"d":9.43,"VBM_PBE":0.464,"CBM_PBE":0.464,"Eg_PBE":0.0,"VBM_PBE0":0.529,"CBM_PBE0":0.529,"Eg_PBE0":0.0,"IsGap":0,"e":-53.7,"e_rel":0.441},{"full_name":"Nb3C2Br2_ABC_HM","name":"Nb3C2Br2","n":2,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.353,"d":8.643,"VBM_PBE":-0.066,"CBM_PBE":-0.066,"Eg_PBE":0.0,"VBM_PBE0":-0.107,"CBM_PBE0":-0.107,"Eg_PBE0":0.0,"IsGap":0,"e":-55.991,"e_rel":0.0},{"full_name":"Nb3C2Br2_ABC_HMX","name":"Nb3C2Br2","n":2,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.261,"d":8.938,"VBM_PBE":0.018,"CBM_PBE":0.018,"Eg_PBE":0.0,"VBM_PBE0":0.011,"CBM_PBE0":0.011,"Eg_PBE0":0.0,"IsGap":0,"e":-56.061,"e_rel":-0.07},{"full_name":"Nb3C2Br2_ABC_HX","name":"Nb3C2Br2","n":2,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.24,"d":8.999,"VBM_PBE":0.153,"CBM_PBE":0.153,"Eg_PBE":0.0,"VBM_PBE0":0.185,"CBM_PBE0":0.185,"Eg_PBE0":0.0,"IsGap":0,"e":-56.239,"e_rel":-0.248},{"full_name":"Nb3C2Br2_ABA_H","name":"Nb3C2Br2","n":2,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.182,"d":9.599,"VBM_PBE":-0.218,"CBM_PBE":-0.218,"Eg_PBE":0.0,"VBM_PBE0":-0.223,"CBM_PBE0":-0.223,"Eg_PBE0":0.0,"IsGap":0,"e":-54.011,"e_rel":1.98},{"full_name":"Nb3C2Br2_ABA_HMX","name":"Nb3C2Br2","n":2,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.184,"d":9.542,"VBM_PBE":-0.131,"CBM_PBE":-0.131,"Eg_PBE":0.0,"VBM_PBE0":-0.147,"CBM_PBE0":-0.147,"Eg_PBE0":0.0,"IsGap":0,"e":-54.364,"e_rel":1.628},{"full_name":"Nb3C2Br2_ABA_HX","name":"Nb3C2Br2","n":2,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.187,"d":9.491,"VBM_PBE":-0.136,"CBM_PBE":-0.136,"Eg_PBE":0.0,"VBM_PBE0":-0.214,"CBM_PBE0":-0.214,"Eg_PBE0":0.0,"IsGap":0,"e":-54.701,"e_rel":1.291},{"full_name":"Sc3C2Br2_ABC_HM","name":"Sc3C2Br2","n":2,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.418,"d":8.963,"VBM_PBE":-1.775,"CBM_PBE":-1.775,"Eg_PBE":0.0,"VBM_PBE0":-2.151,"CBM_PBE0":-2.151,"Eg_PBE0":0.0,"IsGap":0,"e":-47.084,"e_rel":0.0},{"full_name":"Sc3C2Br2_ABC_HMX","name":"Sc3C2Br2","n":2,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.413,"d":9.043,"VBM_PBE":-1.78,"CBM_PBE":-1.78,"Eg_PBE":0.0,"VBM_PBE0":-1.925,"CBM_PBE0":-1.925,"Eg_PBE0":0.0,"IsGap":0,"e":-46.848,"e_rel":0.236},{"full_name":"Sc3C2Br2_ABC_HX","name":"Sc3C2Br2","n":2,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.453,"d":8.864,"VBM_PBE":-1.611,"CBM_PBE":-1.611,"Eg_PBE":0.0,"VBM_PBE0":-1.772,"CBM_PBE0":-1.242,"Eg_PBE0":0.53,"IsGap":1,"e":-46.406,"e_rel":0.679},{"full_name":"Sc3C2Br2_ABA_H","name":"Sc3C2Br2","n":2,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.378,"d":9.5,"VBM_PBE":-1.332,"CBM_PBE":-1.332,"Eg_PBE":0.0,"VBM_PBE0":-1.471,"CBM_PBE0":-1.471,"Eg_PBE0":0.0,"IsGap":0,"e":-45.036,"e_rel":2.048},{"full_name":"Sc3C2Br2_ABA_HMX","name":"Sc3C2Br2","n":2,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.364,"d":9.611,"VBM_PBE":-1.42,"CBM_PBE":-1.42,"Eg_PBE":0.0,"VBM_PBE0":-1.565,"CBM_PBE0":-1.565,"Eg_PBE0":0.0,"IsGap":0,"e":-44.701,"e_rel":2.384},{"full_name":"Sc3C2Br2_ABA_HX","name":"Sc3C2Br2","n":2,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.42,"d":9.311,"VBM_PBE":-1.343,"CBM_PBE":-1.343,"Eg_PBE":0.0,"VBM_PBE0":-2.134,"CBM_PBE0":-0.678,"Eg_PBE0":1.456,"IsGap":1,"e":-44.506,"e_rel":2.578},{"full_name":"Ta3C2Br2_ABC_HM","name":"Ta3C2Br2","n":2,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.327,"d":8.634,"VBM_PBE":0.456,"CBM_PBE":0.456,"Eg_PBE":0.0,"VBM_PBE0":0.509,"CBM_PBE0":0.509,"Eg_PBE0":0.0,"IsGap":0,"e":-61.021,"e_rel":0.0},{"full_name":"Ta3C2Br2_ABC_HMX","name":"Ta3C2Br2","n":2,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.239,"d":8.921,"VBM_PBE":0.496,"CBM_PBE":0.496,"Eg_PBE":0.0,"VBM_PBE0":0.526,"CBM_PBE0":0.526,"Eg_PBE0":0.0,"IsGap":0,"e":-61.26,"e_rel":-0.24},{"full_name":"Ta3C2Br2_ABC_HX","name":"Ta3C2Br2","n":2,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.217,"d":8.994,"VBM_PBE":0.637,"CBM_PBE":0.637,"Eg_PBE":0.0,"VBM_PBE0":0.707,"CBM_PBE0":0.707,"Eg_PBE0":0.0,"IsGap":0,"e":-61.448,"e_rel":-0.427},{"full_name":"Ta3C2Br2_ABA_H","name":"Ta3C2Br2","n":2,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.159,"d":9.6,"VBM_PBE":0.135,"CBM_PBE":0.135,"Eg_PBE":0.0,"VBM_PBE0":0.077,"CBM_PBE0":0.077,"Eg_PBE0":0.0,"IsGap":0,"e":-59.243,"e_rel":1.778},{"full_name":"Ta3C2Br2_ABA_HMX","name":"Ta3C2Br2","n":2,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.162,"d":9.542,"VBM_PBE":0.195,"CBM_PBE":0.195,"Eg_PBE":0.0,"VBM_PBE0":0.076,"CBM_PBE0":0.076,"Eg_PBE0":0.0,"IsGap":0,"e":-59.644,"e_rel":1.377},{"full_name":"Ta3C2Br2_ABA_HX","name":"Ta3C2Br2","n":2,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.165,"d":9.493,"VBM_PBE":0.134,"CBM_PBE":0.134,"Eg_PBE":0.0,"VBM_PBE0":-0.022,"CBM_PBE0":-0.022,"Eg_PBE0":0.0,"IsGap":0,"e":-60.063,"e_rel":0.958},{"full_name":"Ti3C2Br2_ABC_HM","name":"Ti3C2Br2","n":2,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.246,"d":8.25,"VBM_PBE":-0.29,"CBM_PBE":-0.29,"Eg_PBE":0.0,"VBM_PBE0":-0.113,"CBM_PBE0":-0.113,"Eg_PBE0":0.0,"IsGap":0,"e":-52.394,"e_rel":0.0},{"full_name":"Ti3C2Br2_ABC_HMX","name":"Ti3C2Br2","n":2,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.229,"d":8.349,"VBM_PBE":-0.366,"CBM_PBE":-0.366,"Eg_PBE":0.0,"VBM_PBE0":-0.584,"CBM_PBE0":0.014,"Eg_PBE0":0.598,"IsGap":1,"e":-52.131,"e_rel":0.263},{"full_name":"Ti3C2Br2_ABC_HX","name":"Ti3C2Br2","n":2,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.211,"d":8.458,"VBM_PBE":-0.312,"CBM_PBE":-0.312,"Eg_PBE":0.0,"VBM_PBE0":-0.263,"CBM_PBE0":-0.263,"Eg_PBE0":0.0,"IsGap":0,"e":-51.905,"e_rel":0.489},{"full_name":"Ti3C2Br2_ABA_H","name":"Ti3C2Br2","n":2,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.24,"d":8.726,"VBM_PBE":0.002,"CBM_PBE":0.002,"Eg_PBE":0.0,"VBM_PBE0":-0.426,"CBM_PBE0":0.6,"Eg_PBE0":1.026,"IsGap":1,"e":-49.723,"e_rel":2.671},{"full_name":"Ti3C2Br2_ABA_HMX","name":"Ti3C2Br2","n":2,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.215,"d":8.855,"VBM_PBE":-0.219,"CBM_PBE":-0.219,"Eg_PBE":0.0,"VBM_PBE0":-0.67,"CBM_PBE0":0.192,"Eg_PBE0":0.862,"IsGap":1,"e":-49.504,"e_rel":2.89},{"full_name":"Ti3C2Br2_ABA_HX","name":"Ti3C2Br2","n":2,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.194,"d":8.95,"VBM_PBE":-0.416,"CBM_PBE":-0.388,"Eg_PBE":0.028,"VBM_PBE0":-0.746,"CBM_PBE0":0.032,"Eg_PBE0":0.778,"IsGap":1,"e":-49.278,"e_rel":3.116},{"full_name":"V3C2Br2_ABC_HM","name":"V3C2Br2","n":2,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.182,"d":7.881,"VBM_PBE":-0.672,"CBM_PBE":-0.672,"Eg_PBE":0.0,"VBM_PBE0":-1.479,"CBM_PBE0":-1.479,"Eg_PBE0":0.0,"IsGap":0,"e":-52.296,"e_rel":0.0},{"full_name":"V3C2Br2_ABC_HMX","name":"V3C2Br2","n":2,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.127,"d":8.121,"VBM_PBE":-0.599,"CBM_PBE":-0.599,"Eg_PBE":0.0,"VBM_PBE0":-0.91,"CBM_PBE0":-0.91,"Eg_PBE0":0.0,"IsGap":0,"e":-52.077,"e_rel":0.219},{"full_name":"V3C2Br2_ABC_HX","name":"V3C2Br2","n":2,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.079,"d":8.296,"VBM_PBE":-0.358,"CBM_PBE":-0.358,"Eg_PBE":0.0,"VBM_PBE0":-0.673,"CBM_PBE0":-0.673,"Eg_PBE0":0.0,"IsGap":0,"e":-51.984,"e_rel":0.312},{"full_name":"V3C2Br2_ABA_H","name":"V3C2Br2","n":2,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.1,"d":8.623,"VBM_PBE":-0.478,"CBM_PBE":-0.478,"Eg_PBE":0.0,"VBM_PBE0":-1.204,"CBM_PBE0":-1.204,"Eg_PBE0":0.0,"IsGap":0,"e":-50.19,"e_rel":2.106},{"full_name":"V3C2Br2_ABA_HMX","name":"V3C2Br2","n":2,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.047,"d":8.702,"VBM_PBE":-0.384,"CBM_PBE":-0.384,"Eg_PBE":0.0,"VBM_PBE0":-0.659,"CBM_PBE0":-0.659,"Eg_PBE0":0.0,"IsGap":0,"e":-50.323,"e_rel":1.973},{"full_name":"V3C2Br2_ABA_HX","name":"V3C2Br2","n":2,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.03,"d":8.729,"VBM_PBE":-0.432,"CBM_PBE":-0.432,"Eg_PBE":0.0,"VBM_PBE0":-0.643,"CBM_PBE0":-0.643,"Eg_PBE0":0.0,"IsGap":0,"e":-50.532,"e_rel":1.764},{"full_name":"W3C2Br2_ABC_HM","name":"W3C2Br2","n":2,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.173,"d":8.889,"VBM_PBE":0.004,"CBM_PBE":0.004,"Eg_PBE":0.0,"VBM_PBE0":-0.108,"CBM_PBE0":-0.108,"Eg_PBE0":0.0,"IsGap":0,"e":-59.171,"e_rel":0.0},{"full_name":"W3C2Br2_ABC_HMX","name":"W3C2Br2","n":2,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.174,"d":8.884,"VBM_PBE":0.127,"CBM_PBE":0.127,"Eg_PBE":0.0,"VBM_PBE0":0.033,"CBM_PBE0":0.033,"Eg_PBE0":0.0,"IsGap":0,"e":-59.165,"e_rel":0.006},{"full_name":"W3C2Br2_ABC_HX","name":"W3C2Br2","n":2,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.165,"d":8.918,"VBM_PBE":0.196,"CBM_PBE":0.196,"Eg_PBE":0.0,"VBM_PBE0":0.106,"CBM_PBE0":0.106,"Eg_PBE0":0.0,"IsGap":0,"e":-59.148,"e_rel":0.023},{"full_name":"W3C2Br2_ABA_H","name":"W3C2Br2","n":2,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.044,"d":9.607,"VBM_PBE":0.206,"CBM_PBE":0.206,"Eg_PBE":0.0,"VBM_PBE0":0.132,"CBM_PBE0":0.132,"Eg_PBE0":0.0,"IsGap":0,"e":-59.245,"e_rel":-0.074},{"full_name":"W3C2Br2_ABA_HMX","name":"W3C2Br2","n":2,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.053,"d":9.551,"VBM_PBE":0.392,"CBM_PBE":0.392,"Eg_PBE":0.0,"VBM_PBE0":0.364,"CBM_PBE0":0.364,"Eg_PBE0":0.0,"IsGap":0,"e":-59.349,"e_rel":-0.178},{"full_name":"W3C2Br2_ABA_HX","name":"W3C2Br2","n":2,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.06,"d":9.532,"VBM_PBE":0.534,"CBM_PBE":0.534,"Eg_PBE":0.0,"VBM_PBE0":0.576,"CBM_PBE0":0.576,"Eg_PBE0":0.0,"IsGap":0,"e":-59.322,"e_rel":-0.15},{"full_name":"Y3C2Br2_ABC_HM","name":"Y3C2Br2","n":2,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.654,"d":9.71,"VBM_PBE":-1.301,"CBM_PBE":-1.301,"Eg_PBE":0.0,"VBM_PBE0":-1.698,"CBM_PBE0":-1.698,"Eg_PBE0":0.0,"IsGap":0,"e":-47.162,"e_rel":0.0},{"full_name":"Y3C2Br2_ABC_HMX","name":"Y3C2Br2","n":2,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.659,"d":9.77,"VBM_PBE":-1.377,"CBM_PBE":-1.377,"Eg_PBE":0.0,"VBM_PBE0":-1.774,"CBM_PBE0":-1.774,"Eg_PBE0":0.0,"IsGap":0,"e":-47.154,"e_rel":0.008},{"full_name":"Y3C2Br2_ABC_HX","name":"Y3C2Br2","n":2,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.62,"d":9.9,"VBM_PBE":-1.347,"CBM_PBE":-1.347,"Eg_PBE":0.0,"VBM_PBE0":-1.767,"CBM_PBE0":-1.767,"Eg_PBE0":0.0,"IsGap":0,"e":-46.653,"e_rel":0.509},{"full_name":"Y3C2Br2_ABA_H","name":"Y3C2Br2","n":2,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.636,"d":10.069,"VBM_PBE":-2.802,"CBM_PBE":-2.802,"Eg_PBE":0.0,"VBM_PBE0":-2.915,"CBM_PBE0":-2.657,"Eg_PBE0":0.258,"IsGap":1,"e":-45.42,"e_rel":1.742},{"full_name":"Y3C2Br2_ABA_HMX","name":"Y3C2Br2","n":2,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.595,"d":10.205,"VBM_PBE":-0.905,"CBM_PBE":-0.905,"Eg_PBE":0.0,"VBM_PBE0":-1.026,"CBM_PBE0":-0.774,"Eg_PBE0":0.252,"IsGap":1,"e":-44.903,"e_rel":2.259},{"full_name":"Y3C2Br2_ABA_HX","name":"Y3C2Br2","n":2,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.578,"d":10.281,"VBM_PBE":-1.038,"CBM_PBE":-1.038,"Eg_PBE":0.0,"VBM_PBE0":-1.33,"CBM_PBE0":-0.954,"Eg_PBE0":0.376,"IsGap":1,"e":-44.678,"e_rel":2.484},{"full_name":"Zr3C2Br2_ABC_HM","name":"Zr3C2Br2","n":2,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.454,"d":8.994,"VBM_PBE":0.164,"CBM_PBE":0.164,"Eg_PBE":0.0,"VBM_PBE0":0.346,"CBM_PBE0":0.346,"Eg_PBE0":0.0,"IsGap":0,"e":-55.146,"e_rel":0.0},{"full_name":"Zr3C2Br2_ABC_HMX","name":"Zr3C2Br2","n":2,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.434,"d":9.085,"VBM_PBE":0.084,"CBM_PBE":0.084,"Eg_PBE":0.0,"VBM_PBE0":0.136,"CBM_PBE0":0.402,"Eg_PBE0":0.266,"IsGap":1,"e":-54.973,"e_rel":0.173},{"full_name":"Zr3C2Br2_ABC_HX","name":"Zr3C2Br2","n":2,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.415,"d":9.183,"VBM_PBE":-0.015,"CBM_PBE":-0.015,"Eg_PBE":0.0,"VBM_PBE0":0.08,"CBM_PBE0":0.08,"Eg_PBE0":0.0,"IsGap":0,"e":-54.807,"e_rel":0.34},{"full_name":"Zr3C2Br2_ABA_H","name":"Zr3C2Br2","n":2,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.416,"d":9.606,"VBM_PBE":-0.866,"CBM_PBE":-0.866,"Eg_PBE":0.0,"VBM_PBE0":-0.834,"CBM_PBE0":-0.206,"Eg_PBE0":0.628,"IsGap":1,"e":-52.276,"e_rel":2.87},{"full_name":"Zr3C2Br2_ABA_HMX","name":"Zr3C2Br2","n":2,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.393,"d":9.65,"VBM_PBE":0.086,"CBM_PBE":0.086,"Eg_PBE":0.0,"VBM_PBE0":0.104,"CBM_PBE0":0.55,"Eg_PBE0":0.446,"IsGap":1,"e":-52.086,"e_rel":3.06},{"full_name":"Zr3C2Br2_ABA_HX","name":"Zr3C2Br2","n":2,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.373,"d":9.723,"VBM_PBE":-0.118,"CBM_PBE":-0.118,"Eg_PBE":0.0,"VBM_PBE0":-0.634,"CBM_PBE0":0.19,"Eg_PBE0":0.824,"IsGap":1,"e":-51.998,"e_rel":3.149},{"full_name":"Cr3N2Br2_ABC_HM","name":"Cr3N2Br2","n":2,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.154,"d":7.809,"VBM_PBE":-0.657,"CBM_PBE":-0.657,"Eg_PBE":0.0,"VBM_PBE0":-0.26,"CBM_PBE0":-0.26,"Eg_PBE0":0.0,"IsGap":0,"e":-50.807,"e_rel":0.0},{"full_name":"Cr3N2Br2_ABC_HMX","name":"Cr3N2Br2","n":2,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.136,"d":7.918,"VBM_PBE":-0.575,"CBM_PBE":-0.575,"Eg_PBE":0.0,"VBM_PBE0":-1.298,"CBM_PBE0":-0.67,"Eg_PBE0":0.628,"IsGap":1,"e":-50.344,"e_rel":0.463},{"full_name":"Cr3N2Br2_ABC_HX","name":"Cr3N2Br2","n":2,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.1,"d":8.111,"VBM_PBE":-0.884,"CBM_PBE":-0.884,"Eg_PBE":0.0,"VBM_PBE0":-1.229,"CBM_PBE0":-1.229,"Eg_PBE0":0.0,"IsGap":0,"e":-49.89,"e_rel":0.917},{"full_name":"Cr3N2Br2_ABA_H","name":"Cr3N2Br2","n":2,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.06,"d":8.497,"VBM_PBE":-0.987,"CBM_PBE":-0.987,"Eg_PBE":0.0,"VBM_PBE0":-0.15,"CBM_PBE0":0.02,"Eg_PBE0":0.17,"IsGap":1,"e":-49.466,"e_rel":1.341},{"full_name":"Cr3N2Br2_ABA_HMX","name":"Cr3N2Br2","n":2,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.004,"d":8.633,"VBM_PBE":-0.735,"CBM_PBE":-0.735,"Eg_PBE":0.0,"VBM_PBE0":-1.13,"CBM_PBE0":-0.482,"Eg_PBE0":0.648,"IsGap":1,"e":-49.23,"e_rel":1.577},{"full_name":"Cr3N2Br2_ABA_HX","name":"Cr3N2Br2","n":2,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.933,"d":8.725,"VBM_PBE":-0.334,"CBM_PBE":-0.334,"Eg_PBE":0.0,"VBM_PBE0":-0.544,"CBM_PBE0":-0.544,"Eg_PBE0":0.0,"IsGap":0,"e":-49.067,"e_rel":1.739},{"full_name":"Hf3N2Br2_ABC_HM","name":"Hf3N2Br2","n":2,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.378,"d":8.646,"VBM_PBE":0.703,"CBM_PBE":0.703,"Eg_PBE":0.0,"VBM_PBE0":0.636,"CBM_PBE0":0.7,"Eg_PBE0":0.064,"IsGap":1,"e":-59.665,"e_rel":0.0},{"full_name":"Hf3N2Br2_ABC_HMX","name":"Hf3N2Br2","n":2,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.29,"d":9.02,"VBM_PBE":0.657,"CBM_PBE":0.657,"Eg_PBE":0.0,"VBM_PBE0":0.41,"CBM_PBE0":0.99,"Eg_PBE0":0.58,"IsGap":1,"e":-59.691,"e_rel":-0.026},{"full_name":"Hf3N2Br2_ABC_HX","name":"Hf3N2Br2","n":2,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.277,"d":9.077,"VBM_PBE":0.806,"CBM_PBE":0.886,"Eg_PBE":0.08,"VBM_PBE0":0.354,"CBM_PBE0":1.32,"Eg_PBE0":0.966,"IsGap":1,"e":-59.953,"e_rel":-0.288},{"full_name":"Hf3N2Br2_ABA_H","name":"Hf3N2Br2","n":2,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.21,"d":9.733,"VBM_PBE":0.374,"CBM_PBE":0.374,"Eg_PBE":0.0,"VBM_PBE0":0.355,"CBM_PBE0":0.355,"Eg_PBE0":0.0,"IsGap":0,"e":-57.485,"e_rel":2.18},{"full_name":"Hf3N2Br2_ABA_HMX","name":"Hf3N2Br2","n":2,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.216,"d":9.69,"VBM_PBE":0.302,"CBM_PBE":0.302,"Eg_PBE":0.0,"VBM_PBE0":0.375,"CBM_PBE0":0.375,"Eg_PBE0":0.0,"IsGap":0,"e":-57.692,"e_rel":1.973},{"full_name":"Hf3N2Br2_ABA_HX","name":"Hf3N2Br2","n":2,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.225,"d":9.662,"VBM_PBE":0.28,"CBM_PBE":0.28,"Eg_PBE":0.0,"VBM_PBE0":0.427,"CBM_PBE0":0.427,"Eg_PBE0":0.0,"IsGap":0,"e":-57.888,"e_rel":1.777},{"full_name":"Mo3N2Br2_ABC_HM","name":"Mo3N2Br2","n":2,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.293,"d":8.172,"VBM_PBE":0.03,"CBM_PBE":0.03,"Eg_PBE":0.0,"VBM_PBE0":-0.084,"CBM_PBE0":0.376,"Eg_PBE0":0.46,"IsGap":1,"e":-53.011,"e_rel":0.0},{"full_name":"Mo3N2Br2_ABC_HMX","name":"Mo3N2Br2","n":2,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.265,"d":8.415,"VBM_PBE":-0.018,"CBM_PBE":-0.018,"Eg_PBE":0.0,"VBM_PBE0":-0.4,"CBM_PBE0":0.092,"Eg_PBE0":0.492,"IsGap":1,"e":-52.846,"e_rel":0.165},{"full_name":"Mo3N2Br2_ABC_HX","name":"Mo3N2Br2","n":2,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.244,"d":8.488,"VBM_PBE":-0.096,"CBM_PBE":-0.096,"Eg_PBE":0.0,"VBM_PBE0":-0.806,"CBM_PBE0":-0.172,"Eg_PBE0":0.634,"IsGap":1,"e":-52.503,"e_rel":0.508},{"full_name":"Mo3N2Br2_ABA_H","name":"Mo3N2Br2","n":2,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.014,"d":9.513,"VBM_PBE":0.372,"CBM_PBE":0.372,"Eg_PBE":0.0,"VBM_PBE0":0.188,"CBM_PBE0":0.188,"Eg_PBE0":0.0,"IsGap":0,"e":-53.123,"e_rel":-0.112},{"full_name":"Mo3N2Br2_ABA_HMX","name":"Mo3N2Br2","n":2,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.022,"d":9.52,"VBM_PBE":0.311,"CBM_PBE":0.311,"Eg_PBE":0.0,"VBM_PBE0":0.157,"CBM_PBE0":0.157,"Eg_PBE0":0.0,"IsGap":0,"e":-52.864,"e_rel":0.147},{"full_name":"Mo3N2Br2_ABA_HX","name":"Mo3N2Br2","n":2,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.013,"d":9.607,"VBM_PBE":0.204,"CBM_PBE":0.204,"Eg_PBE":0.0,"VBM_PBE0":0.098,"CBM_PBE0":0.098,"Eg_PBE0":0.0,"IsGap":0,"e":-52.6,"e_rel":0.411},{"full_name":"Nb3N2Br2_ABC_HM","name":"Nb3N2Br2","n":2,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.242,"d":8.833,"VBM_PBE":0.157,"CBM_PBE":0.157,"Eg_PBE":0.0,"VBM_PBE0":0.106,"CBM_PBE0":0.106,"Eg_PBE0":0.0,"IsGap":0,"e":-55.319,"e_rel":0.0},{"full_name":"Nb3N2Br2_ABC_HMX","name":"Nb3N2Br2","n":2,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.231,"d":8.897,"VBM_PBE":0.244,"CBM_PBE":0.244,"Eg_PBE":0.0,"VBM_PBE0":0.347,"CBM_PBE0":0.347,"Eg_PBE0":0.0,"IsGap":0,"e":-55.27,"e_rel":0.049},{"full_name":"Nb3N2Br2_ABC_HX","name":"Nb3N2Br2","n":2,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.219,"d":8.96,"VBM_PBE":0.319,"CBM_PBE":0.319,"Eg_PBE":0.0,"VBM_PBE0":0.249,"CBM_PBE0":0.249,"Eg_PBE0":0.0,"IsGap":0,"e":-55.204,"e_rel":0.116},{"full_name":"Nb3N2Br2_ABA_H","name":"Nb3N2Br2","n":2,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.095,"d":9.711,"VBM_PBE":0.292,"CBM_PBE":0.292,"Eg_PBE":0.0,"VBM_PBE0":0.138,"CBM_PBE0":0.138,"Eg_PBE0":0.0,"IsGap":0,"e":-54.862,"e_rel":0.457},{"full_name":"Nb3N2Br2_ABA_HMX","name":"Nb3N2Br2","n":2,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.106,"d":9.658,"VBM_PBE":0.52,"CBM_PBE":0.52,"Eg_PBE":0.0,"VBM_PBE0":0.507,"CBM_PBE0":0.507,"Eg_PBE0":0.0,"IsGap":0,"e":-54.906,"e_rel":0.413},{"full_name":"Nb3N2Br2_ABA_HX","name":"Nb3N2Br2","n":2,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.118,"d":9.602,"VBM_PBE":0.754,"CBM_PBE":0.754,"Eg_PBE":0.0,"VBM_PBE0":0.752,"CBM_PBE0":0.752,"Eg_PBE0":0.0,"IsGap":0,"e":-54.935,"e_rel":0.384},{"full_name":"Sc3N2Br2_ABC_HM","name":"Sc3N2Br2","n":2,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.352,"d":8.671,"VBM_PBE":-0.378,"CBM_PBE":-0.378,"Eg_PBE":0.0,"VBM_PBE0":-0.117,"CBM_PBE0":-0.117,"Eg_PBE0":0.0,"IsGap":0,"e":-51.265,"e_rel":0.0},{"full_name":"Sc3N2Br2_ABC_HMX","name":"Sc3N2Br2","n":2,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.339,"d":8.768,"VBM_PBE":-0.54,"CBM_PBE":-0.54,"Eg_PBE":0.0,"VBM_PBE0":-0.277,"CBM_PBE0":-0.277,"Eg_PBE0":0.0,"IsGap":0,"e":-50.981,"e_rel":0.284},{"full_name":"Sc3N2Br2_ABC_HX","name":"Sc3N2Br2","n":2,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.328,"d":8.859,"VBM_PBE":-0.619,"CBM_PBE":-0.619,"Eg_PBE":0.0,"VBM_PBE0":-0.374,"CBM_PBE0":-0.374,"Eg_PBE0":0.0,"IsGap":0,"e":-50.678,"e_rel":0.588},{"full_name":"Sc3N2Br2_ABA_H","name":"Sc3N2Br2","n":2,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.315,"d":9.184,"VBM_PBE":-0.228,"CBM_PBE":-0.228,"Eg_PBE":0.0,"VBM_PBE0":0.152,"CBM_PBE0":0.728,"Eg_PBE0":0.576,"IsGap":1,"e":-49.079,"e_rel":2.187},{"full_name":"Sc3N2Br2_ABA_HMX","name":"Sc3N2Br2","n":2,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.299,"d":9.266,"VBM_PBE":-0.328,"CBM_PBE":-0.328,"Eg_PBE":0.0,"VBM_PBE0":0.03,"CBM_PBE0":0.58,"Eg_PBE0":0.55,"IsGap":1,"e":-48.81,"e_rel":2.455},{"full_name":"Sc3N2Br2_ABA_HX","name":"Sc3N2Br2","n":2,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.282,"d":9.35,"VBM_PBE":-0.447,"CBM_PBE":-0.447,"Eg_PBE":0.0,"VBM_PBE0":-0.118,"CBM_PBE0":0.376,"Eg_PBE0":0.494,"IsGap":1,"e":-48.537,"e_rel":2.729},{"full_name":"Ta3N2Br2_ABC_HM","name":"Ta3N2Br2","n":2,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.218,"d":8.813,"VBM_PBE":0.654,"CBM_PBE":0.654,"Eg_PBE":0.0,"VBM_PBE0":0.643,"CBM_PBE0":0.643,"Eg_PBE0":0.0,"IsGap":0,"e":-59.804,"e_rel":0.0},{"full_name":"Ta3N2Br2_ABC_HMX","name":"Ta3N2Br2","n":2,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.186,"d":8.992,"VBM_PBE":0.645,"CBM_PBE":0.645,"Eg_PBE":0.0,"VBM_PBE0":0.604,"CBM_PBE0":0.604,"Eg_PBE0":0.0,"IsGap":0,"e":-59.768,"e_rel":0.036},{"full_name":"Ta3N2Br2_ABC_HX","name":"Ta3N2Br2","n":2,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.177,"d":9.044,"VBM_PBE":0.708,"CBM_PBE":0.708,"Eg_PBE":0.0,"VBM_PBE0":0.771,"CBM_PBE0":0.771,"Eg_PBE0":0.0,"IsGap":0,"e":-59.776,"e_rel":0.028},{"full_name":"Ta3N2Br2_ABA_H","name":"Ta3N2Br2","n":2,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.061,"d":9.775,"VBM_PBE":0.632,"CBM_PBE":0.632,"Eg_PBE":0.0,"VBM_PBE0":0.514,"CBM_PBE0":0.514,"Eg_PBE0":0.0,"IsGap":0,"e":-59.682,"e_rel":0.123},{"full_name":"Ta3N2Br2_ABA_HMX","name":"Ta3N2Br2","n":2,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.071,"d":9.729,"VBM_PBE":0.888,"CBM_PBE":0.888,"Eg_PBE":0.0,"VBM_PBE0":0.897,"CBM_PBE0":0.897,"Eg_PBE0":0.0,"IsGap":0,"e":-59.786,"e_rel":0.019},{"full_name":"Ta3N2Br2_ABA_HX","name":"Ta3N2Br2","n":2,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.081,"d":9.676,"VBM_PBE":1.061,"CBM_PBE":1.061,"Eg_PBE":0.0,"VBM_PBE0":1.077,"CBM_PBE0":1.077,"Eg_PBE0":0.0,"IsGap":0,"e":-59.825,"e_rel":-0.021},{"full_name":"Ti3N2Br2_ABC_HM","name":"Ti3N2Br2","n":2,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.241,"d":8.042,"VBM_PBE":-0.061,"CBM_PBE":-0.061,"Eg_PBE":0.0,"VBM_PBE0":0.021,"CBM_PBE0":0.021,"Eg_PBE0":0.0,"IsGap":0,"e":-53.33,"e_rel":0.0},{"full_name":"Ti3N2Br2_ABC_HMX","name":"Ti3N2Br2","n":2,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.189,"d":8.264,"VBM_PBE":-0.078,"CBM_PBE":-0.022,"Eg_PBE":0.056,"VBM_PBE0":-0.536,"CBM_PBE0":0.334,"Eg_PBE0":0.87,"IsGap":1,"e":-53.095,"e_rel":0.235},{"full_name":"Ti3N2Br2_ABC_HX","name":"Ti3N2Br2","n":2,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.143,"d":8.441,"VBM_PBE":-0.094,"CBM_PBE":-0.094,"Eg_PBE":0.0,"VBM_PBE0":-0.472,"CBM_PBE0":0.134,"Eg_PBE0":0.606,"IsGap":1,"e":-53.035,"e_rel":0.296},{"full_name":"Ti3N2Br2_ABA_H","name":"Ti3N2Br2","n":2,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.118,"d":8.924,"VBM_PBE":0.124,"CBM_PBE":0.124,"Eg_PBE":0.0,"VBM_PBE0":0.406,"CBM_PBE0":0.452,"Eg_PBE0":0.046,"IsGap":1,"e":-51.146,"e_rel":2.185},{"full_name":"Ti3N2Br2_ABA_HMX","name":"Ti3N2Br2","n":2,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.111,"d":8.941,"VBM_PBE":0.001,"CBM_PBE":0.001,"Eg_PBE":0.0,"VBM_PBE0":0.062,"CBM_PBE0":0.556,"Eg_PBE0":0.494,"IsGap":1,"e":-51.236,"e_rel":2.095},{"full_name":"Ti3N2Br2_ABA_HX","name":"Ti3N2Br2","n":2,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.098,"d":8.969,"VBM_PBE":-0.067,"CBM_PBE":-0.067,"Eg_PBE":0.0,"VBM_PBE0":0.24,"CBM_PBE0":0.24,"Eg_PBE0":0.0,"IsGap":0,"e":-51.311,"e_rel":2.02},{"full_name":"V3N2Br2_ABC_HM","name":"V3N2Br2","n":2,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.171,"d":7.874,"VBM_PBE":-0.624,"CBM_PBE":-0.624,"Eg_PBE":0.0,"VBM_PBE0":-1.002,"CBM_PBE0":-0.788,"Eg_PBE0":0.214,"IsGap":1,"e":-52.432,"e_rel":0.0},{"full_name":"V3N2Br2_ABC_HMX","name":"V3N2Br2","n":2,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.107,"d":8.069,"VBM_PBE":-0.34,"CBM_PBE":-0.34,"Eg_PBE":0.0,"VBM_PBE0":-0.984,"CBM_PBE0":-0.984,"Eg_PBE0":0.0,"IsGap":0,"e":-52.063,"e_rel":0.369},{"full_name":"V3N2Br2_ABC_HX","name":"V3N2Br2","n":2,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.049,"d":8.283,"VBM_PBE":-0.229,"CBM_PBE":-0.229,"Eg_PBE":0.0,"VBM_PBE0":-0.467,"CBM_PBE0":-0.467,"Eg_PBE0":0.0,"IsGap":0,"e":-51.864,"e_rel":0.568},{"full_name":"V3N2Br2_ABA_H","name":"V3N2Br2","n":2,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":2.974,"d":8.778,"VBM_PBE":0.03,"CBM_PBE":0.03,"Eg_PBE":0.0,"VBM_PBE0":0.036,"CBM_PBE0":0.036,"Eg_PBE0":0.0,"IsGap":0,"e":-51.095,"e_rel":1.337},{"full_name":"V3N2Br2_ABA_HMX","name":"V3N2Br2","n":2,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":2.971,"d":8.776,"VBM_PBE":0.17,"CBM_PBE":0.17,"Eg_PBE":0.0,"VBM_PBE0":-0.14,"CBM_PBE0":0.18,"Eg_PBE0":0.32,"IsGap":1,"e":-51.196,"e_rel":1.236},{"full_name":"V3N2Br2_ABA_HX","name":"V3N2Br2","n":2,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.967,"d":8.768,"VBM_PBE":0.319,"CBM_PBE":0.319,"Eg_PBE":0.0,"VBM_PBE0":0.288,"CBM_PBE0":0.288,"Eg_PBE0":0.0,"IsGap":0,"e":-51.302,"e_rel":1.13},{"full_name":"W3N2Br2_ABC_HM","name":"W3N2Br2","n":2,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.312,"d":8.143,"VBM_PBE":0.385,"CBM_PBE":0.385,"Eg_PBE":0.0,"VBM_PBE0":0.15,"CBM_PBE0":0.15,"Eg_PBE0":0.0,"IsGap":0,"e":-57.11,"e_rel":0.0},{"full_name":"W3N2Br2_ABC_HMX","name":"W3N2Br2","n":2,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.286,"d":8.41,"VBM_PBE":0.212,"CBM_PBE":0.212,"Eg_PBE":0.0,"VBM_PBE0":0.284,"CBM_PBE0":0.284,"Eg_PBE0":0.0,"IsGap":0,"e":-56.946,"e_rel":0.165},{"full_name":"W3N2Br2_ABC_HX","name":"W3N2Br2","n":2,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.253,"d":8.486,"VBM_PBE":0.152,"CBM_PBE":0.152,"Eg_PBE":0.0,"VBM_PBE0":0.017,"CBM_PBE0":0.017,"Eg_PBE0":0.0,"IsGap":0,"e":-56.618,"e_rel":0.492},{"full_name":"W3N2Br2_ABA_H","name":"W3N2Br2","n":2,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":2.997,"d":9.655,"VBM_PBE":0.502,"CBM_PBE":0.502,"Eg_PBE":0.0,"VBM_PBE0":0.364,"CBM_PBE0":0.364,"Eg_PBE0":0.0,"IsGap":0,"e":-57.925,"e_rel":-0.814},{"full_name":"W3N2Br2_ABA_HMX","name":"W3N2Br2","n":2,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.001,"d":9.69,"VBM_PBE":0.364,"CBM_PBE":0.364,"Eg_PBE":0.0,"VBM_PBE0":0.208,"CBM_PBE0":0.208,"Eg_PBE0":0.0,"IsGap":0,"e":-57.654,"e_rel":-0.543},{"full_name":"W3N2Br2_ABA_HX","name":"W3N2Br2","n":2,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.0,"d":9.736,"VBM_PBE":0.22,"CBM_PBE":0.22,"Eg_PBE":0.0,"VBM_PBE0":0.087,"CBM_PBE0":0.087,"Eg_PBE0":0.0,"IsGap":0,"e":-57.379,"e_rel":-0.269},{"full_name":"Y3N2Br2_ABC_HM","name":"Y3N2Br2","n":2,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.591,"d":9.365,"VBM_PBE":-0.075,"CBM_PBE":-0.075,"Eg_PBE":0.0,"VBM_PBE0":0.101,"CBM_PBE0":0.101,"Eg_PBE0":0.0,"IsGap":0,"e":-51.456,"e_rel":0.0},{"full_name":"Y3N2Br2_ABC_HMX","name":"Y3N2Br2","n":2,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.575,"d":9.449,"VBM_PBE":-0.224,"CBM_PBE":-0.224,"Eg_PBE":0.0,"VBM_PBE0":-0.034,"CBM_PBE0":-0.034,"Eg_PBE0":0.0,"IsGap":0,"e":-51.234,"e_rel":0.222},{"full_name":"Y3N2Br2_ABC_HX","name":"Y3N2Br2","n":2,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.52,"d":9.58,"VBM_PBE":-0.239,"CBM_PBE":-0.239,"Eg_PBE":0.0,"VBM_PBE0":-0.051,"CBM_PBE0":-0.051,"Eg_PBE0":0.0,"IsGap":0,"e":-50.504,"e_rel":0.952},{"full_name":"Y3N2Br2_ABA_H","name":"Y3N2Br2","n":2,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.533,"d":9.919,"VBM_PBE":-1.425,"CBM_PBE":-1.425,"Eg_PBE":0.0,"VBM_PBE0":-0.959,"CBM_PBE0":-0.959,"Eg_PBE0":0.0,"IsGap":0,"e":-49.231,"e_rel":2.225},{"full_name":"Y3N2Br2_ABA_HMX","name":"Y3N2Br2","n":2,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.523,"d":9.979,"VBM_PBE":-1.519,"CBM_PBE":-1.519,"Eg_PBE":0.0,"VBM_PBE0":-1.116,"CBM_PBE0":-1.116,"Eg_PBE0":0.0,"IsGap":0,"e":-49.055,"e_rel":2.401},{"full_name":"Y3N2Br2_ABA_HX","name":"Y3N2Br2","n":2,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.497,"d":10.042,"VBM_PBE":-0.08,"CBM_PBE":-0.08,"Eg_PBE":0.0,"VBM_PBE0":0.26,"CBM_PBE0":0.26,"Eg_PBE0":0.0,"IsGap":0,"e":-48.867,"e_rel":2.589},{"full_name":"Zr3N2Br2_ABC_HM","name":"Zr3N2Br2","n":2,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.426,"d":8.795,"VBM_PBE":0.311,"CBM_PBE":0.311,"Eg_PBE":0.0,"VBM_PBE0":0.182,"CBM_PBE0":0.54,"Eg_PBE0":0.358,"IsGap":1,"e":-55.802,"e_rel":0.0},{"full_name":"Zr3N2Br2_ABC_HMX","name":"Zr3N2Br2","n":2,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.356,"d":9.085,"VBM_PBE":0.232,"CBM_PBE":0.232,"Eg_PBE":0.0,"VBM_PBE0":0.128,"CBM_PBE0":0.374,"Eg_PBE0":0.246,"IsGap":1,"e":-55.774,"e_rel":0.028},{"full_name":"Zr3N2Br2_ABC_HX","name":"Zr3N2Br2","n":2,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.336,"d":9.149,"VBM_PBE":0.391,"CBM_PBE":0.391,"Eg_PBE":0.0,"VBM_PBE0":0.226,"CBM_PBE0":0.766,"Eg_PBE0":0.54,"IsGap":1,"e":-55.945,"e_rel":-0.143},{"full_name":"Zr3N2Br2_ABA_H","name":"Zr3N2Br2","n":2,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.26,"d":9.828,"VBM_PBE":0.056,"CBM_PBE":0.056,"Eg_PBE":0.0,"VBM_PBE0":0.049,"CBM_PBE0":0.049,"Eg_PBE0":0.0,"IsGap":0,"e":-53.667,"e_rel":2.135},{"full_name":"Zr3N2Br2_ABA_HMX","name":"Zr3N2Br2","n":2,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.268,"d":9.775,"VBM_PBE":0.048,"CBM_PBE":0.048,"Eg_PBE":0.0,"VBM_PBE0":0.088,"CBM_PBE0":0.088,"Eg_PBE0":0.0,"IsGap":0,"e":-53.839,"e_rel":1.964},{"full_name":"Zr3N2Br2_ABA_HX","name":"Zr3N2Br2","n":2,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.276,"d":9.726,"VBM_PBE":-0.004,"CBM_PBE":-0.004,"Eg_PBE":0.0,"VBM_PBE0":0.196,"CBM_PBE0":0.196,"Eg_PBE0":0.0,"IsGap":0,"e":-54.002,"e_rel":1.8},{"full_name":"Cr3C2Cl2_ABC_HM","name":"Cr3C2Cl2","n":2,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.11,"d":7.488,"VBM_PBE":-1.795,"CBM_PBE":-1.795,"Eg_PBE":0.0,"VBM_PBE0":-2.199,"CBM_PBE0":-2.199,"Eg_PBE0":0.0,"IsGap":0,"e":-52.976,"e_rel":0.0},{"full_name":"Cr3C2Cl2_ABC_HMX","name":"Cr3C2Cl2","n":2,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.091,"d":7.604,"VBM_PBE":-1.732,"CBM_PBE":-1.732,"Eg_PBE":0.0,"VBM_PBE0":-1.94,"CBM_PBE0":-1.524,"Eg_PBE0":0.416,"IsGap":1,"e":-52.601,"e_rel":0.376},{"full_name":"Cr3C2Cl2_ABC_HX","name":"Cr3C2Cl2","n":2,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.056,"d":7.73,"VBM_PBE":-1.688,"CBM_PBE":-1.688,"Eg_PBE":0.0,"VBM_PBE0":-1.866,"CBM_PBE0":-1.462,"Eg_PBE0":0.404,"IsGap":1,"e":-52.182,"e_rel":0.794},{"full_name":"Cr3C2Cl2_ABA_H","name":"Cr3C2Cl2","n":2,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.884,"d":8.382,"VBM_PBE":-0.22,"CBM_PBE":-0.22,"Eg_PBE":0.0,"VBM_PBE0":-0.27,"CBM_PBE0":0.252,"Eg_PBE0":0.522,"IsGap":1,"e":-51.525,"e_rel":1.451},{"full_name":"Cr3C2Cl2_ABA_HMX","name":"Cr3C2Cl2","n":2,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.87,"d":8.411,"VBM_PBE":-0.039,"CBM_PBE":-0.039,"Eg_PBE":0.0,"VBM_PBE0":-0.514,"CBM_PBE0":0.162,"Eg_PBE0":0.676,"IsGap":1,"e":-51.516,"e_rel":1.46},{"full_name":"Cr3C2Cl2_ABA_HX","name":"Cr3C2Cl2","n":2,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.862,"d":8.438,"VBM_PBE":0.087,"CBM_PBE":0.087,"Eg_PBE":0.0,"VBM_PBE0":-0.724,"CBM_PBE0":0.106,"Eg_PBE0":0.83,"IsGap":1,"e":-51.508,"e_rel":1.468},{"full_name":"Hf3C2Cl2_ABC_HM","name":"Hf3C2Cl2","n":2,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.375,"d":8.553,"VBM_PBE":-0.386,"CBM_PBE":-0.386,"Eg_PBE":0.0,"VBM_PBE0":-0.147,"CBM_PBE0":-0.147,"Eg_PBE0":0.0,"IsGap":0,"e":-61.371,"e_rel":0.0},{"full_name":"Hf3C2Cl2_ABC_HMX","name":"Hf3C2Cl2","n":2,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.352,"d":8.67,"VBM_PBE":-0.495,"CBM_PBE":-0.495,"Eg_PBE":0.0,"VBM_PBE0":-0.262,"CBM_PBE0":-0.162,"Eg_PBE0":0.1,"IsGap":1,"e":-61.144,"e_rel":0.227},{"full_name":"Hf3C2Cl2_ABC_HX","name":"Hf3C2Cl2","n":2,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.326,"d":8.795,"VBM_PBE":-0.758,"CBM_PBE":-0.758,"Eg_PBE":0.0,"VBM_PBE0":-0.565,"CBM_PBE0":-0.565,"Eg_PBE0":0.0,"IsGap":0,"e":-60.917,"e_rel":0.454},{"full_name":"Hf3C2Cl2_ABA_H","name":"Hf3C2Cl2","n":2,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.331,"d":9.151,"VBM_PBE":-0.146,"CBM_PBE":-0.146,"Eg_PBE":0.0,"VBM_PBE0":0.375,"CBM_PBE0":0.375,"Eg_PBE0":0.0,"IsGap":0,"e":-58.297,"e_rel":3.074},{"full_name":"Hf3C2Cl2_ABA_HMX","name":"Hf3C2Cl2","n":2,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.31,"d":9.235,"VBM_PBE":-0.652,"CBM_PBE":-0.652,"Eg_PBE":0.0,"VBM_PBE0":-0.304,"CBM_PBE0":-0.304,"Eg_PBE0":0.0,"IsGap":0,"e":-58.165,"e_rel":3.206},{"full_name":"Hf3C2Cl2_ABA_HX","name":"Hf3C2Cl2","n":2,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.283,"d":9.334,"VBM_PBE":-0.949,"CBM_PBE":-0.949,"Eg_PBE":0.0,"VBM_PBE0":-0.615,"CBM_PBE0":-0.615,"Eg_PBE0":0.0,"IsGap":0,"e":-58.023,"e_rel":3.348},{"full_name":"Mo3C2Cl2_ABC_HM","name":"Mo3C2Cl2","n":2,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.134,"d":8.569,"VBM_PBE":-0.905,"CBM_PBE":-0.905,"Eg_PBE":0.0,"VBM_PBE0":-1.017,"CBM_PBE0":-1.017,"Eg_PBE0":0.0,"IsGap":0,"e":-55.805,"e_rel":0.0},{"full_name":"Mo3C2Cl2_ABC_HMX","name":"Mo3C2Cl2","n":2,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.128,"d":8.584,"VBM_PBE":-0.697,"CBM_PBE":-0.697,"Eg_PBE":0.0,"VBM_PBE0":-0.792,"CBM_PBE0":-0.792,"Eg_PBE0":0.0,"IsGap":0,"e":-55.843,"e_rel":-0.038},{"full_name":"Mo3C2Cl2_ABC_HX","name":"Mo3C2Cl2","n":2,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.126,"d":8.588,"VBM_PBE":-0.521,"CBM_PBE":-0.521,"Eg_PBE":0.0,"VBM_PBE0":-0.609,"CBM_PBE0":-0.609,"Eg_PBE0":0.0,"IsGap":0,"e":-55.836,"e_rel":-0.031},{"full_name":"Mo3C2Cl2_ABA_H","name":"Mo3C2Cl2","n":2,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.0,"d":9.224,"VBM_PBE":-0.039,"CBM_PBE":-0.039,"Eg_PBE":0.0,"VBM_PBE0":-0.08,"CBM_PBE0":-0.08,"Eg_PBE0":0.0,"IsGap":0,"e":-55.81,"e_rel":-0.005},{"full_name":"Mo3C2Cl2_ABA_HMX","name":"Mo3C2Cl2","n":2,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.006,"d":9.201,"VBM_PBE":0.211,"CBM_PBE":0.211,"Eg_PBE":0.0,"VBM_PBE0":0.183,"CBM_PBE0":0.183,"Eg_PBE0":0.0,"IsGap":0,"e":-55.84,"e_rel":-0.035},{"full_name":"Mo3C2Cl2_ABA_HX","name":"Mo3C2Cl2","n":2,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.004,"d":9.231,"VBM_PBE":0.34,"CBM_PBE":0.34,"Eg_PBE":0.0,"VBM_PBE0":0.356,"CBM_PBE0":0.356,"Eg_PBE0":0.0,"IsGap":0,"e":-55.701,"e_rel":0.104},{"full_name":"Nb3C2Cl2_ABC_HM","name":"Nb3C2Cl2","n":2,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.223,"d":8.693,"VBM_PBE":-0.906,"CBM_PBE":-0.906,"Eg_PBE":0.0,"VBM_PBE0":-0.884,"CBM_PBE0":-0.884,"Eg_PBE0":0.0,"IsGap":0,"e":-57.502,"e_rel":0.0},{"full_name":"Nb3C2Cl2_ABC_HMX","name":"Nb3C2Cl2","n":2,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.209,"d":8.711,"VBM_PBE":-0.802,"CBM_PBE":-0.802,"Eg_PBE":0.0,"VBM_PBE0":-0.798,"CBM_PBE0":-0.798,"Eg_PBE0":0.0,"IsGap":0,"e":-57.83,"e_rel":-0.328},{"full_name":"Nb3C2Cl2_ABC_HX","name":"Nb3C2Cl2","n":2,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.188,"d":8.764,"VBM_PBE":-0.645,"CBM_PBE":-0.645,"Eg_PBE":0.0,"VBM_PBE0":-0.612,"CBM_PBE0":-0.612,"Eg_PBE0":0.0,"IsGap":0,"e":-58.059,"e_rel":-0.557},{"full_name":"Nb3C2Cl2_ABA_H","name":"Nb3C2Cl2","n":2,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.128,"d":9.339,"VBM_PBE":-0.766,"CBM_PBE":-0.766,"Eg_PBE":0.0,"VBM_PBE0":-0.826,"CBM_PBE0":-0.826,"Eg_PBE0":0.0,"IsGap":0,"e":-55.993,"e_rel":1.509},{"full_name":"Nb3C2Cl2_ABA_HMX","name":"Nb3C2Cl2","n":2,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.13,"d":9.279,"VBM_PBE":-0.7,"CBM_PBE":-0.7,"Eg_PBE":0.0,"VBM_PBE0":-0.808,"CBM_PBE0":-0.808,"Eg_PBE0":0.0,"IsGap":0,"e":-56.385,"e_rel":1.116},{"full_name":"Nb3C2Cl2_ABA_HX","name":"Nb3C2Cl2","n":2,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.133,"d":9.224,"VBM_PBE":-0.735,"CBM_PBE":-0.735,"Eg_PBE":0.0,"VBM_PBE0":-0.96,"CBM_PBE0":-0.96,"Eg_PBE0":0.0,"IsGap":0,"e":-56.74,"e_rel":0.762},{"full_name":"Sc3C2Cl2_ABC_HM","name":"Sc3C2Cl2","n":2,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.379,"d":8.641,"VBM_PBE":-2.881,"CBM_PBE":-2.881,"Eg_PBE":0.0,"VBM_PBE0":-3.216,"CBM_PBE0":-3.216,"Eg_PBE0":0.0,"IsGap":0,"e":-48.944,"e_rel":0.0},{"full_name":"Sc3C2Cl2_ABC_HMX","name":"Sc3C2Cl2","n":2,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.356,"d":8.792,"VBM_PBE":-2.911,"CBM_PBE":-2.911,"Eg_PBE":0.0,"VBM_PBE0":-3.178,"CBM_PBE0":-3.178,"Eg_PBE0":0.0,"IsGap":0,"e":-48.552,"e_rel":0.392},{"full_name":"Sc3C2Cl2_ABC_HX","name":"Sc3C2Cl2","n":2,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.342,"d":8.896,"VBM_PBE":-2.971,"CBM_PBE":-2.971,"Eg_PBE":0.0,"VBM_PBE0":-3.077,"CBM_PBE0":-3.077,"Eg_PBE0":0.0,"IsGap":0,"e":-48.175,"e_rel":0.768},{"full_name":"Sc3C2Cl2_ABA_H","name":"Sc3C2Cl2","n":2,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.34,"d":9.159,"VBM_PBE":-2.327,"CBM_PBE":-2.327,"Eg_PBE":0.0,"VBM_PBE0":-2.362,"CBM_PBE0":-2.362,"Eg_PBE0":0.0,"IsGap":0,"e":-46.951,"e_rel":1.993},{"full_name":"Sc3C2Cl2_ABA_HMX","name":"Sc3C2Cl2","n":2,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.395,"d":8.905,"VBM_PBE":-2.215,"CBM_PBE":-2.215,"Eg_PBE":0.0,"VBM_PBE0":-2.839,"CBM_PBE0":-1.5,"Eg_PBE0":1.339,"IsGap":1,"e":-46.589,"e_rel":2.355},{"full_name":"Sc3C2Cl2_ABA_HX","name":"Sc3C2Cl2","n":2,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.381,"d":8.995,"VBM_PBE":-2.348,"CBM_PBE":-2.348,"Eg_PBE":0.0,"VBM_PBE0":-3.111,"CBM_PBE0":-1.594,"Eg_PBE0":1.517,"IsGap":1,"e":-46.306,"e_rel":2.638},{"full_name":"Ta3C2Cl2_ABC_HM","name":"Ta3C2Cl2","n":2,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.202,"d":8.66,"VBM_PBE":-0.185,"CBM_PBE":-0.185,"Eg_PBE":0.0,"VBM_PBE0":-0.115,"CBM_PBE0":-0.115,"Eg_PBE0":0.0,"IsGap":0,"e":-62.734,"e_rel":0.0},{"full_name":"Ta3C2Cl2_ABC_HMX","name":"Ta3C2Cl2","n":2,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.187,"d":8.686,"VBM_PBE":-0.106,"CBM_PBE":-0.106,"Eg_PBE":0.0,"VBM_PBE0":-0.061,"CBM_PBE0":-0.061,"Eg_PBE0":0.0,"IsGap":0,"e":-63.104,"e_rel":-0.371},{"full_name":"Ta3C2Cl2_ABC_HX","name":"Ta3C2Cl2","n":2,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.164,"d":8.758,"VBM_PBE":0.059,"CBM_PBE":0.059,"Eg_PBE":0.0,"VBM_PBE0":0.136,"CBM_PBE0":0.136,"Eg_PBE0":0.0,"IsGap":0,"e":-63.353,"e_rel":-0.62},{"full_name":"Ta3C2Cl2_ABA_H","name":"Ta3C2Cl2","n":2,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.104,"d":9.331,"VBM_PBE":-0.322,"CBM_PBE":-0.322,"Eg_PBE":0.0,"VBM_PBE0":-0.41,"CBM_PBE0":-0.41,"Eg_PBE0":0.0,"IsGap":0,"e":-61.342,"e_rel":1.392},{"full_name":"Ta3C2Cl2_ABA_HMX","name":"Ta3C2Cl2","n":2,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.108,"d":9.269,"VBM_PBE":-0.282,"CBM_PBE":-0.282,"Eg_PBE":0.0,"VBM_PBE0":-0.464,"CBM_PBE0":-0.464,"Eg_PBE0":0.0,"IsGap":0,"e":-61.767,"e_rel":0.966},{"full_name":"Ta3C2Cl2_ABA_HX","name":"Ta3C2Cl2","n":2,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.111,"d":9.22,"VBM_PBE":-0.373,"CBM_PBE":-0.373,"Eg_PBE":0.0,"VBM_PBE0":-0.64,"CBM_PBE0":-0.64,"Eg_PBE0":0.0,"IsGap":0,"e":-62.213,"e_rel":0.52},{"full_name":"Ti3C2Cl2_ABC_HM","name":"Ti3C2Cl2","n":2,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.188,"d":8.006,"VBM_PBE":-0.923,"CBM_PBE":-0.923,"Eg_PBE":0.0,"VBM_PBE0":-0.681,"CBM_PBE0":-0.681,"Eg_PBE0":0.0,"IsGap":0,"e":-54.348,"e_rel":0.0},{"full_name":"Ti3C2Cl2_ABC_HMX","name":"Ti3C2Cl2","n":2,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.17,"d":8.109,"VBM_PBE":-1.458,"CBM_PBE":-1.458,"Eg_PBE":0.0,"VBM_PBE0":-1.212,"CBM_PBE0":-0.604,"Eg_PBE0":0.608,"IsGap":1,"e":-54.047,"e_rel":0.302},{"full_name":"Ti3C2Cl2_ABC_HX","name":"Ti3C2Cl2","n":2,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.146,"d":8.237,"VBM_PBE":-1.046,"CBM_PBE":-1.046,"Eg_PBE":0.0,"VBM_PBE0":-0.752,"CBM_PBE0":-0.752,"Eg_PBE0":0.0,"IsGap":0,"e":-53.769,"e_rel":0.58},{"full_name":"Ti3C2Cl2_ABA_H","name":"Ti3C2Cl2","n":2,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.175,"d":8.463,"VBM_PBE":-0.574,"CBM_PBE":-0.574,"Eg_PBE":0.0,"VBM_PBE0":-0.758,"CBM_PBE0":0.098,"Eg_PBE0":0.856,"IsGap":1,"e":-51.759,"e_rel":2.59},{"full_name":"Ti3C2Cl2_ABA_HMX","name":"Ti3C2Cl2","n":2,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.147,"d":8.597,"VBM_PBE":-0.898,"CBM_PBE":-0.898,"Eg_PBE":0.0,"VBM_PBE0":-1.14,"CBM_PBE0":-0.452,"Eg_PBE0":0.688,"IsGap":1,"e":-51.521,"e_rel":2.827},{"full_name":"Ti3C2Cl2_ABA_HX","name":"Ti3C2Cl2","n":2,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.122,"d":8.703,"VBM_PBE":-1.104,"CBM_PBE":-1.104,"Eg_PBE":0.0,"VBM_PBE0":-1.004,"CBM_PBE0":-0.946,"Eg_PBE0":0.058,"IsGap":1,"e":-51.273,"e_rel":3.076},{"full_name":"V3C2Cl2_ABC_HM","name":"V3C2Cl2","n":2,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.104,"d":7.723,"VBM_PBE":-0.984,"CBM_PBE":-0.984,"Eg_PBE":0.0,"VBM_PBE0":-1.648,"CBM_PBE0":-1.648,"Eg_PBE0":0.0,"IsGap":0,"e":-54.13,"e_rel":0.0},{"full_name":"V3C2Cl2_ABC_HMX","name":"V3C2Cl2","n":2,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.037,"d":7.968,"VBM_PBE":-0.818,"CBM_PBE":-0.818,"Eg_PBE":0.0,"VBM_PBE0":-1.147,"CBM_PBE0":-1.147,"Eg_PBE0":0.0,"IsGap":0,"e":-54.034,"e_rel":0.096},{"full_name":"V3C2Cl2_ABC_HX","name":"V3C2Cl2","n":2,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.997,"d":8.087,"VBM_PBE":-0.718,"CBM_PBE":-0.718,"Eg_PBE":0.0,"VBM_PBE0":-0.766,"CBM_PBE0":-0.766,"Eg_PBE0":0.0,"IsGap":0,"e":-54.069,"e_rel":0.061},{"full_name":"V3C2Cl2_ABA_H","name":"V3C2Cl2","n":2,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.975,"d":8.458,"VBM_PBE":-0.522,"CBM_PBE":-0.522,"Eg_PBE":0.0,"VBM_PBE0":-0.964,"CBM_PBE0":-0.964,"Eg_PBE0":0.0,"IsGap":0,"e":-52.498,"e_rel":1.632},{"full_name":"V3C2Cl2_ABA_HMX","name":"V3C2Cl2","n":2,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.959,"d":8.489,"VBM_PBE":-0.532,"CBM_PBE":-0.532,"Eg_PBE":0.0,"VBM_PBE0":-0.71,"CBM_PBE0":-0.71,"Eg_PBE0":0.0,"IsGap":0,"e":-52.71,"e_rel":1.421},{"full_name":"V3C2Cl2_ABA_HX","name":"V3C2Cl2","n":2,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.947,"d":8.49,"VBM_PBE":-0.584,"CBM_PBE":-0.584,"Eg_PBE":0.0,"VBM_PBE0":-0.731,"CBM_PBE0":-0.731,"Eg_PBE0":0.0,"IsGap":0,"e":-52.93,"e_rel":1.2},{"full_name":"W3C2Cl2_ABC_HM","name":"W3C2Cl2","n":2,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.122,"d":8.673,"VBM_PBE":-0.551,"CBM_PBE":-0.551,"Eg_PBE":0.0,"VBM_PBE0":-0.667,"CBM_PBE0":-0.667,"Eg_PBE0":0.0,"IsGap":0,"e":-60.893,"e_rel":0.0},{"full_name":"W3C2Cl2_ABC_HMX","name":"W3C2Cl2","n":2,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.123,"d":8.659,"VBM_PBE":-0.367,"CBM_PBE":-0.367,"Eg_PBE":0.0,"VBM_PBE0":-0.425,"CBM_PBE0":-0.425,"Eg_PBE0":0.0,"IsGap":0,"e":-60.905,"e_rel":-0.012},{"full_name":"W3C2Cl2_ABC_HX","name":"W3C2Cl2","n":2,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.121,"d":8.673,"VBM_PBE":-0.264,"CBM_PBE":-0.264,"Eg_PBE":0.0,"VBM_PBE0":-0.332,"CBM_PBE0":-0.332,"Eg_PBE0":0.0,"IsGap":0,"e":-60.862,"e_rel":0.03},{"full_name":"W3C2Cl2_ABA_H","name":"W3C2Cl2","n":2,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.992,"d":9.332,"VBM_PBE":-0.004,"CBM_PBE":-0.004,"Eg_PBE":0.0,"VBM_PBE0":-0.02,"CBM_PBE0":-0.02,"Eg_PBE0":0.0,"IsGap":0,"e":-61.435,"e_rel":-0.542},{"full_name":"W3C2Cl2_ABA_HMX","name":"W3C2Cl2","n":2,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.996,"d":9.315,"VBM_PBE":0.264,"CBM_PBE":0.264,"Eg_PBE":0.0,"VBM_PBE0":0.27,"CBM_PBE0":0.27,"Eg_PBE0":0.0,"IsGap":0,"e":-61.486,"e_rel":-0.594},{"full_name":"W3C2Cl2_ABA_HX","name":"W3C2Cl2","n":2,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.007,"d":9.28,"VBM_PBE":0.447,"CBM_PBE":0.447,"Eg_PBE":0.0,"VBM_PBE0":0.549,"CBM_PBE0":0.549,"Eg_PBE0":0.0,"IsGap":0,"e":-61.394,"e_rel":-0.501},{"full_name":"Y3C2Cl2_ABC_HM","name":"Y3C2Cl2","n":2,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.651,"d":9.316,"VBM_PBE":-2.851,"CBM_PBE":-2.851,"Eg_PBE":0.0,"VBM_PBE0":-3.192,"CBM_PBE0":-3.192,"Eg_PBE0":0.0,"IsGap":0,"e":-48.965,"e_rel":0.0},{"full_name":"Y3C2Cl2_ABC_HMX","name":"Y3C2Cl2","n":2,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.628,"d":9.444,"VBM_PBE":-2.9,"CBM_PBE":-2.9,"Eg_PBE":0.0,"VBM_PBE0":-3.255,"CBM_PBE0":-3.255,"Eg_PBE0":0.0,"IsGap":0,"e":-48.651,"e_rel":0.313},{"full_name":"Y3C2Cl2_ABC_HX","name":"Y3C2Cl2","n":2,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.604,"d":9.555,"VBM_PBE":-2.959,"CBM_PBE":-2.959,"Eg_PBE":0.0,"VBM_PBE0":-3.359,"CBM_PBE0":-3.359,"Eg_PBE0":0.0,"IsGap":0,"e":-48.351,"e_rel":0.613},{"full_name":"Y3C2Cl2_ABA_H","name":"Y3C2Cl2","n":2,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.609,"d":9.713,"VBM_PBE":-2.308,"CBM_PBE":-2.308,"Eg_PBE":0.0,"VBM_PBE0":-2.37,"CBM_PBE0":-2.112,"Eg_PBE0":0.258,"IsGap":1,"e":-47.006,"e_rel":1.959},{"full_name":"Y3C2Cl2_ABA_HMX","name":"Y3C2Cl2","n":2,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.581,"d":9.835,"VBM_PBE":-2.417,"CBM_PBE":-2.417,"Eg_PBE":0.0,"VBM_PBE0":-2.503,"CBM_PBE0":-2.242,"Eg_PBE0":0.261,"IsGap":1,"e":-46.671,"e_rel":2.293},{"full_name":"Y3C2Cl2_ABA_HX","name":"Y3C2Cl2","n":2,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.598,"d":9.734,"VBM_PBE":-2.476,"CBM_PBE":-2.476,"Eg_PBE":0.0,"VBM_PBE0":-3.035,"CBM_PBE0":-1.96,"Eg_PBE0":1.075,"IsGap":1,"e":-46.466,"e_rel":2.498},{"full_name":"Zr3C2Cl2_ABC_HM","name":"Zr3C2Cl2","n":2,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.424,"d":8.686,"VBM_PBE":-0.942,"CBM_PBE":-0.942,"Eg_PBE":0.0,"VBM_PBE0":-0.711,"CBM_PBE0":-0.711,"Eg_PBE0":0.0,"IsGap":0,"e":-56.902,"e_rel":0.0},{"full_name":"Zr3C2Cl2_ABC_HMX","name":"Zr3C2Cl2","n":2,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.403,"d":8.792,"VBM_PBE":-1.065,"CBM_PBE":-1.065,"Eg_PBE":0.0,"VBM_PBE0":-0.996,"CBM_PBE0":-0.722,"Eg_PBE0":0.274,"IsGap":1,"e":-56.689,"e_rel":0.213},{"full_name":"Zr3C2Cl2_ABC_HX","name":"Zr3C2Cl2","n":2,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.377,"d":8.913,"VBM_PBE":-1.219,"CBM_PBE":-1.219,"Eg_PBE":0.0,"VBM_PBE0":-0.992,"CBM_PBE0":-0.992,"Eg_PBE0":0.0,"IsGap":0,"e":-56.494,"e_rel":0.408},{"full_name":"Zr3C2Cl2_ABA_H","name":"Zr3C2Cl2","n":2,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.381,"d":9.274,"VBM_PBE":-0.625,"CBM_PBE":-0.625,"Eg_PBE":0.0,"VBM_PBE0":-0.508,"CBM_PBE0":0.046,"Eg_PBE0":0.554,"IsGap":1,"e":-53.969,"e_rel":2.933},{"full_name":"Zr3C2Cl2_ABA_HMX","name":"Zr3C2Cl2","n":2,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.36,"d":9.345,"VBM_PBE":-1.049,"CBM_PBE":-1.049,"Eg_PBE":0.0,"VBM_PBE0":-0.942,"CBM_PBE0":-0.572,"Eg_PBE0":0.37,"IsGap":1,"e":-53.881,"e_rel":3.021},{"full_name":"Zr3C2Cl2_ABA_HX","name":"Zr3C2Cl2","n":2,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.333,"d":9.431,"VBM_PBE":-1.306,"CBM_PBE":-1.306,"Eg_PBE":0.0,"VBM_PBE0":-1.742,"CBM_PBE0":-1.024,"Eg_PBE0":0.718,"IsGap":1,"e":-53.775,"e_rel":3.128},{"full_name":"Cr3N2Cl2_ABC_HM","name":"Cr3N2Cl2","n":2,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.087,"d":7.578,"VBM_PBE":-1.084,"CBM_PBE":-1.084,"Eg_PBE":0.0,"VBM_PBE0":-0.804,"CBM_PBE0":-0.084,"Eg_PBE0":0.72,"IsGap":1,"e":-52.78,"e_rel":0.0},{"full_name":"Cr3N2Cl2_ABC_HMX","name":"Cr3N2Cl2","n":2,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.065,"d":7.765,"VBM_PBE":-1.198,"CBM_PBE":-1.198,"Eg_PBE":0.0,"VBM_PBE0":-1.205,"CBM_PBE0":-1.205,"Eg_PBE0":0.0,"IsGap":0,"e":-52.247,"e_rel":0.533},{"full_name":"Cr3N2Cl2_ABC_HX","name":"Cr3N2Cl2","n":2,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.022,"d":7.867,"VBM_PBE":-1.538,"CBM_PBE":-1.538,"Eg_PBE":0.0,"VBM_PBE0":-1.684,"CBM_PBE0":-1.684,"Eg_PBE0":0.0,"IsGap":0,"e":-51.742,"e_rel":1.038},{"full_name":"Cr3N2Cl2_ABA_H","name":"Cr3N2Cl2","n":2,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.979,"d":8.192,"VBM_PBE":-0.462,"CBM_PBE":-0.462,"Eg_PBE":0.0,"VBM_PBE0":-0.214,"CBM_PBE0":0.404,"Eg_PBE0":0.618,"IsGap":1,"e":-51.826,"e_rel":0.954},{"full_name":"Cr3N2Cl2_ABA_HMX","name":"Cr3N2Cl2","n":2,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.872,"d":8.407,"VBM_PBE":-0.129,"CBM_PBE":-0.129,"Eg_PBE":0.0,"VBM_PBE0":-0.675,"CBM_PBE0":-0.675,"Eg_PBE0":0.0,"IsGap":0,"e":-51.512,"e_rel":1.268},{"full_name":"Cr3N2Cl2_ABA_HX","name":"Cr3N2Cl2","n":2,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.856,"d":8.472,"VBM_PBE":-0.214,"CBM_PBE":-0.214,"Eg_PBE":0.0,"VBM_PBE0":-1.282,"CBM_PBE0":-0.768,"Eg_PBE0":0.514,"IsGap":1,"e":-51.402,"e_rel":1.378},{"full_name":"Hf3N2Cl2_ABC_HM","name":"Hf3N2Cl2","n":2,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.295,"d":8.527,"VBM_PBE":0.014,"CBM_PBE":0.138,"Eg_PBE":0.124,"VBM_PBE0":-0.142,"CBM_PBE0":0.59,"Eg_PBE0":0.732,"IsGap":1,"e":-61.381,"e_rel":0.0},{"full_name":"Hf3N2Cl2_ABC_HMX","name":"Hf3N2Cl2","n":2,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.216,"d":8.889,"VBM_PBE":-0.042,"CBM_PBE":-0.042,"Eg_PBE":0.0,"VBM_PBE0":-0.384,"CBM_PBE0":0.01,"Eg_PBE0":0.394,"IsGap":1,"e":-61.567,"e_rel":-0.186},{"full_name":"Hf3N2Cl2_ABC_HX","name":"Hf3N2Cl2","n":2,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.229,"d":8.815,"VBM_PBE":0.074,"CBM_PBE":0.182,"Eg_PBE":0.108,"VBM_PBE0":-0.368,"CBM_PBE0":0.63,"Eg_PBE0":0.998,"IsGap":1,"e":-61.865,"e_rel":-0.484},{"full_name":"Hf3N2Cl2_ABA_H","name":"Hf3N2Cl2","n":2,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.156,"d":9.446,"VBM_PBE":-0.21,"CBM_PBE":-0.21,"Eg_PBE":0.0,"VBM_PBE0":-0.245,"CBM_PBE0":-0.245,"Eg_PBE0":0.0,"IsGap":0,"e":-59.547,"e_rel":1.834},{"full_name":"Hf3N2Cl2_ABA_HMX","name":"Hf3N2Cl2","n":2,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.161,"d":9.409,"VBM_PBE":-0.303,"CBM_PBE":-0.303,"Eg_PBE":0.0,"VBM_PBE0":-0.24,"CBM_PBE0":-0.24,"Eg_PBE0":0.0,"IsGap":0,"e":-59.776,"e_rel":1.605},{"full_name":"Hf3N2Cl2_ABA_HX","name":"Hf3N2Cl2","n":2,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.168,"d":9.364,"VBM_PBE":-0.339,"CBM_PBE":-0.339,"Eg_PBE":0.0,"VBM_PBE0":-0.211,"CBM_PBE0":-0.211,"Eg_PBE0":0.0,"IsGap":0,"e":-60.015,"e_rel":1.366},{"full_name":"Mo3N2Cl2_ABC_HM","name":"Mo3N2Cl2","n":2,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":2.955,"d":9.262,"VBM_PBE":0.373,"CBM_PBE":0.373,"Eg_PBE":0.0,"VBM_PBE0":0.077,"CBM_PBE0":0.077,"Eg_PBE0":0.0,"IsGap":0,"e":-54.06,"e_rel":0.0},{"full_name":"Mo3N2Cl2_ABC_HMX","name":"Mo3N2Cl2","n":2,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":2.941,"d":9.399,"VBM_PBE":0.385,"CBM_PBE":0.385,"Eg_PBE":0.0,"VBM_PBE0":0.228,"CBM_PBE0":0.228,"Eg_PBE0":0.0,"IsGap":0,"e":-53.751,"e_rel":0.309},{"full_name":"Mo3N2Cl2_ABC_HX","name":"Mo3N2Cl2","n":2,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.162,"d":8.373,"VBM_PBE":0.0,"CBM_PBE":0.0,"Eg_PBE":0.0,"VBM_PBE0":-0.27,"CBM_PBE0":-0.27,"Eg_PBE0":0.0,"IsGap":0,"e":-53.968,"e_rel":0.091},{"full_name":"Mo3N2Cl2_ABA_H","name":"Mo3N2Cl2","n":2,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.954,"d":9.272,"VBM_PBE":0.236,"CBM_PBE":0.236,"Eg_PBE":0.0,"VBM_PBE0":0.048,"CBM_PBE0":0.048,"Eg_PBE0":0.0,"IsGap":0,"e":-55.3,"e_rel":-1.241},{"full_name":"Mo3N2Cl2_ABA_HMX","name":"Mo3N2Cl2","n":2,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.961,"d":9.298,"VBM_PBE":0.192,"CBM_PBE":0.192,"Eg_PBE":0.0,"VBM_PBE0":0.046,"CBM_PBE0":0.046,"Eg_PBE0":0.0,"IsGap":0,"e":-54.894,"e_rel":-0.834},{"full_name":"Mo3N2Cl2_ABA_HX","name":"Mo3N2Cl2","n":2,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.951,"d":9.402,"VBM_PBE":0.086,"CBM_PBE":0.086,"Eg_PBE":0.0,"VBM_PBE0":0.026,"CBM_PBE0":0.026,"Eg_PBE0":0.0,"IsGap":0,"e":-54.543,"e_rel":-0.484},{"full_name":"Nb3N2Cl2_ABC_HM","name":"Nb3N2Cl2","n":2,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.202,"d":8.543,"VBM_PBE":-0.4,"CBM_PBE":-0.4,"Eg_PBE":0.0,"VBM_PBE0":-0.466,"CBM_PBE0":-0.466,"Eg_PBE0":0.0,"IsGap":0,"e":-57.061,"e_rel":0.0},{"full_name":"Nb3N2Cl2_ABC_HMX","name":"Nb3N2Cl2","n":2,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.188,"d":8.634,"VBM_PBE":-0.292,"CBM_PBE":-0.292,"Eg_PBE":0.0,"VBM_PBE0":-0.209,"CBM_PBE0":-0.209,"Eg_PBE0":0.0,"IsGap":0,"e":-56.986,"e_rel":0.074},{"full_name":"Nb3N2Cl2_ABC_HX","name":"Nb3N2Cl2","n":2,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.144,"d":8.833,"VBM_PBE":-0.136,"CBM_PBE":-0.136,"Eg_PBE":0.0,"VBM_PBE0":0.022,"CBM_PBE0":0.022,"Eg_PBE0":0.0,"IsGap":0,"e":-56.97,"e_rel":0.09},{"full_name":"Nb3N2Cl2_ABA_H","name":"Nb3N2Cl2","n":2,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.033,"d":9.474,"VBM_PBE":-0.12,"CBM_PBE":-0.12,"Eg_PBE":0.0,"VBM_PBE0":-0.182,"CBM_PBE0":-0.182,"Eg_PBE0":0.0,"IsGap":0,"e":-57.059,"e_rel":0.002},{"full_name":"Nb3N2Cl2_ABA_HMX","name":"Nb3N2Cl2","n":2,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.05,"d":9.394,"VBM_PBE":0.249,"CBM_PBE":0.249,"Eg_PBE":0.0,"VBM_PBE0":0.313,"CBM_PBE0":0.313,"Eg_PBE0":0.0,"IsGap":0,"e":-57.093,"e_rel":-0.032},{"full_name":"Nb3N2Cl2_ABA_HX","name":"Nb3N2Cl2","n":2,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.062,"d":9.342,"VBM_PBE":0.559,"CBM_PBE":0.559,"Eg_PBE":0.0,"VBM_PBE0":0.761,"CBM_PBE0":0.761,"Eg_PBE0":0.0,"IsGap":0,"e":-57.096,"e_rel":-0.035},{"full_name":"Sc3N2Cl2_ABC_HM","name":"Sc3N2Cl2","n":2,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.303,"d":8.374,"VBM_PBE":-1.121,"CBM_PBE":-1.121,"Eg_PBE":0.0,"VBM_PBE0":-0.81,"CBM_PBE0":-0.81,"Eg_PBE0":0.0,"IsGap":0,"e":-53.167,"e_rel":0.0},{"full_name":"Sc3N2Cl2_ABC_HMX","name":"Sc3N2Cl2","n":2,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.287,"d":8.482,"VBM_PBE":-1.333,"CBM_PBE":-1.333,"Eg_PBE":0.0,"VBM_PBE0":-1.025,"CBM_PBE0":-1.025,"Eg_PBE0":0.0,"IsGap":0,"e":-52.845,"e_rel":0.322},{"full_name":"Sc3N2Cl2_ABC_HX","name":"Sc3N2Cl2","n":2,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.264,"d":8.601,"VBM_PBE":-1.5,"CBM_PBE":-1.5,"Eg_PBE":0.0,"VBM_PBE0":-1.203,"CBM_PBE0":-1.203,"Eg_PBE0":0.0,"IsGap":0,"e":-52.5,"e_rel":0.667},{"full_name":"Sc3N2Cl2_ABA_H","name":"Sc3N2Cl2","n":2,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.266,"d":8.85,"VBM_PBE":-0.961,"CBM_PBE":-0.961,"Eg_PBE":0.0,"VBM_PBE0":-0.155,"CBM_PBE0":-0.155,"Eg_PBE0":0.0,"IsGap":0,"e":-51.072,"e_rel":2.095},{"full_name":"Sc3N2Cl2_ABA_HMX","name":"Sc3N2Cl2","n":2,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.248,"d":8.939,"VBM_PBE":-1.103,"CBM_PBE":-1.103,"Eg_PBE":0.0,"VBM_PBE0":0.274,"CBM_PBE0":0.274,"Eg_PBE0":0.0,"IsGap":0,"e":-50.75,"e_rel":2.417},{"full_name":"Sc3N2Cl2_ABA_HX","name":"Sc3N2Cl2","n":2,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.224,"d":9.041,"VBM_PBE":-1.249,"CBM_PBE":-1.249,"Eg_PBE":0.0,"VBM_PBE0":-0.726,"CBM_PBE0":-0.366,"Eg_PBE0":0.36,"IsGap":1,"e":-50.459,"e_rel":2.709},{"full_name":"Ta3N2Cl2_ABC_HM","name":"Ta3N2Cl2","n":2,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.164,"d":8.585,"VBM_PBE":0.212,"CBM_PBE":0.212,"Eg_PBE":0.0,"VBM_PBE0":0.164,"CBM_PBE0":0.164,"Eg_PBE0":0.0,"IsGap":0,"e":-61.588,"e_rel":0.0},{"full_name":"Ta3N2Cl2_ABC_HMX","name":"Ta3N2Cl2","n":2,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.107,"d":8.877,"VBM_PBE":0.183,"CBM_PBE":0.183,"Eg_PBE":0.0,"VBM_PBE0":0.151,"CBM_PBE0":0.151,"Eg_PBE0":0.0,"IsGap":0,"e":-61.594,"e_rel":-0.005},{"full_name":"Ta3N2Cl2_ABC_HX","name":"Ta3N2Cl2","n":2,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.094,"d":8.944,"VBM_PBE":0.542,"CBM_PBE":0.542,"Eg_PBE":0.0,"VBM_PBE0":0.694,"CBM_PBE0":0.694,"Eg_PBE0":0.0,"IsGap":0,"e":-61.679,"e_rel":-0.091},{"full_name":"Ta3N2Cl2_ABA_H","name":"Ta3N2Cl2","n":2,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.002,"d":9.516,"VBM_PBE":0.369,"CBM_PBE":0.369,"Eg_PBE":0.0,"VBM_PBE0":0.309,"CBM_PBE0":0.309,"Eg_PBE0":0.0,"IsGap":0,"e":-61.979,"e_rel":-0.391},{"full_name":"Ta3N2Cl2_ABA_HMX","name":"Ta3N2Cl2","n":2,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.013,"d":9.471,"VBM_PBE":0.733,"CBM_PBE":0.733,"Eg_PBE":0.0,"VBM_PBE0":0.734,"CBM_PBE0":0.734,"Eg_PBE0":0.0,"IsGap":0,"e":-62.075,"e_rel":-0.487},{"full_name":"Ta3N2Cl2_ABA_HX","name":"Ta3N2Cl2","n":2,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.029,"d":9.401,"VBM_PBE":1.061,"CBM_PBE":1.061,"Eg_PBE":0.0,"VBM_PBE0":1.237,"CBM_PBE0":1.237,"Eg_PBE0":0.0,"IsGap":0,"e":-62.097,"e_rel":-0.509},{"full_name":"Ti3N2Cl2_ABC_HM","name":"Ti3N2Cl2","n":2,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.156,"d":7.893,"VBM_PBE":-0.377,"CBM_PBE":-0.377,"Eg_PBE":0.0,"VBM_PBE0":-0.249,"CBM_PBE0":-0.249,"Eg_PBE0":0.0,"IsGap":0,"e":-55.233,"e_rel":0.0},{"full_name":"Ti3N2Cl2_ABC_HMX","name":"Ti3N2Cl2","n":2,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.115,"d":8.058,"VBM_PBE":-0.519,"CBM_PBE":-0.519,"Eg_PBE":0.0,"VBM_PBE0":-0.906,"CBM_PBE0":0.032,"Eg_PBE0":0.938,"IsGap":1,"e":-55.118,"e_rel":0.115},{"full_name":"Ti3N2Cl2_ABC_HX","name":"Ti3N2Cl2","n":2,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.068,"d":8.232,"VBM_PBE":-0.566,"CBM_PBE":-0.566,"Eg_PBE":0.0,"VBM_PBE0":-0.858,"CBM_PBE0":-0.244,"Eg_PBE0":0.614,"IsGap":1,"e":-55.163,"e_rel":0.07},{"full_name":"Ti3N2Cl2_ABA_H","name":"Ti3N2Cl2","n":2,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.032,"d":8.68,"VBM_PBE":-0.194,"CBM_PBE":-0.194,"Eg_PBE":0.0,"VBM_PBE0":-0.008,"CBM_PBE0":-0.008,"Eg_PBE0":0.0,"IsGap":0,"e":-53.473,"e_rel":1.76},{"full_name":"Ti3N2Cl2_ABA_HMX","name":"Ti3N2Cl2","n":2,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.029,"d":8.696,"VBM_PBE":-0.349,"CBM_PBE":-0.349,"Eg_PBE":0.0,"VBM_PBE0":0.437,"CBM_PBE0":0.437,"Eg_PBE0":0.0,"IsGap":0,"e":-53.557,"e_rel":1.676},{"full_name":"Ti3N2Cl2_ABA_HX","name":"Ti3N2Cl2","n":2,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.023,"d":8.709,"VBM_PBE":-0.459,"CBM_PBE":-0.459,"Eg_PBE":0.0,"VBM_PBE0":-0.192,"CBM_PBE0":-0.192,"Eg_PBE0":0.0,"IsGap":0,"e":-53.637,"e_rel":1.596},{"full_name":"V3N2Cl2_ABC_HM","name":"V3N2Cl2","n":2,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.166,"d":7.394,"VBM_PBE":-1.11,"CBM_PBE":-1.11,"Eg_PBE":0.0,"VBM_PBE0":-1.632,"CBM_PBE0":-1.632,"Eg_PBE0":0.0,"IsGap":0,"e":-54.411,"e_rel":0.0},{"full_name":"V3N2Cl2_ABC_HMX","name":"V3N2Cl2","n":2,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.006,"d":7.957,"VBM_PBE":-0.476,"CBM_PBE":-0.476,"Eg_PBE":0.0,"VBM_PBE0":-0.953,"CBM_PBE0":-0.953,"Eg_PBE0":0.0,"IsGap":0,"e":-54.108,"e_rel":0.302},{"full_name":"V3N2Cl2_ABC_HX","name":"V3N2Cl2","n":2,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.975,"d":8.069,"VBM_PBE":-0.418,"CBM_PBE":-0.418,"Eg_PBE":0.0,"VBM_PBE0":-0.841,"CBM_PBE0":-0.841,"Eg_PBE0":0.0,"IsGap":0,"e":-53.979,"e_rel":0.432},{"full_name":"V3N2Cl2_ABA_H","name":"V3N2Cl2","n":2,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.89,"d":8.531,"VBM_PBE":0.236,"CBM_PBE":0.236,"Eg_PBE":0.0,"VBM_PBE0":0.213,"CBM_PBE0":0.213,"Eg_PBE0":0.0,"IsGap":0,"e":-53.67,"e_rel":0.741},{"full_name":"V3N2Cl2_ABA_HMX","name":"V3N2Cl2","n":2,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.891,"d":8.53,"VBM_PBE":0.449,"CBM_PBE":0.449,"Eg_PBE":0.0,"VBM_PBE0":0.025,"CBM_PBE0":0.025,"Eg_PBE0":0.0,"IsGap":0,"e":-53.802,"e_rel":0.608},{"full_name":"V3N2Cl2_ABA_HX","name":"V3N2Cl2","n":2,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.889,"d":8.502,"VBM_PBE":0.747,"CBM_PBE":0.747,"Eg_PBE":0.0,"VBM_PBE0":0.792,"CBM_PBE0":0.792,"Eg_PBE0":0.0,"IsGap":0,"e":-53.907,"e_rel":0.503},{"full_name":"W3N2Cl2_ABC_HM","name":"W3N2Cl2","n":2,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":2.902,"d":9.647,"VBM_PBE":0.482,"CBM_PBE":0.482,"Eg_PBE":0.0,"VBM_PBE0":0.296,"CBM_PBE0":0.296,"Eg_PBE0":0.0,"IsGap":0,"e":-58.771,"e_rel":0.0},{"full_name":"W3N2Cl2_ABC_HMX","name":"W3N2Cl2","n":2,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":2.904,"d":9.692,"VBM_PBE":0.553,"CBM_PBE":0.553,"Eg_PBE":0.0,"VBM_PBE0":0.429,"CBM_PBE0":0.429,"Eg_PBE0":0.0,"IsGap":0,"e":-58.471,"e_rel":0.3},{"full_name":"W3N2Cl2_ABC_HX","name":"W3N2Cl2","n":2,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.903,"d":9.752,"VBM_PBE":0.558,"CBM_PBE":0.558,"Eg_PBE":0.0,"VBM_PBE0":0.522,"CBM_PBE0":0.522,"Eg_PBE0":0.0,"IsGap":0,"e":-58.115,"e_rel":0.656},{"full_name":"W3N2Cl2_ABA_H","name":"W3N2Cl2","n":2,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.934,"d":9.441,"VBM_PBE":0.509,"CBM_PBE":0.509,"Eg_PBE":0.0,"VBM_PBE0":0.388,"CBM_PBE0":0.388,"Eg_PBE0":0.0,"IsGap":0,"e":-60.216,"e_rel":-1.445},{"full_name":"W3N2Cl2_ABA_HMX","name":"W3N2Cl2","n":2,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.939,"d":9.494,"VBM_PBE":0.375,"CBM_PBE":0.375,"Eg_PBE":0.0,"VBM_PBE0":0.28,"CBM_PBE0":0.28,"Eg_PBE0":0.0,"IsGap":0,"e":-59.753,"e_rel":-0.982},{"full_name":"W3N2Cl2_ABA_HX","name":"W3N2Cl2","n":2,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.932,"d":9.584,"VBM_PBE":0.207,"CBM_PBE":0.207,"Eg_PBE":0.0,"VBM_PBE0":0.157,"CBM_PBE0":0.157,"Eg_PBE0":0.0,"IsGap":0,"e":-59.401,"e_rel":-0.63},{"full_name":"Y3N2Cl2_ABC_HM","name":"Y3N2Cl2","n":2,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.563,"d":9.014,"VBM_PBE":-1.238,"CBM_PBE":-1.238,"Eg_PBE":0.0,"VBM_PBE0":-1.03,"CBM_PBE0":-1.03,"Eg_PBE0":0.0,"IsGap":0,"e":-53.086,"e_rel":0.0},{"full_name":"Y3N2Cl2_ABC_HMX","name":"Y3N2Cl2","n":2,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.543,"d":9.123,"VBM_PBE":-1.43,"CBM_PBE":-1.43,"Eg_PBE":0.0,"VBM_PBE0":-1.21,"CBM_PBE0":-1.21,"Eg_PBE0":0.0,"IsGap":0,"e":-52.831,"e_rel":0.255},{"full_name":"Y3N2Cl2_ABC_HX","name":"Y3N2Cl2","n":2,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.522,"d":9.239,"VBM_PBE":-1.642,"CBM_PBE":-1.642,"Eg_PBE":0.0,"VBM_PBE0":-1.411,"CBM_PBE0":-1.411,"Eg_PBE0":0.0,"IsGap":0,"e":-52.56,"e_rel":0.525},{"full_name":"Y3N2Cl2_ABA_H","name":"Y3N2Cl2","n":2,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.506,"d":9.563,"VBM_PBE":-1.019,"CBM_PBE":-1.019,"Eg_PBE":0.0,"VBM_PBE0":-0.483,"CBM_PBE0":-0.483,"Eg_PBE0":0.0,"IsGap":0,"e":-50.929,"e_rel":2.157},{"full_name":"Y3N2Cl2_ABA_HMX","name":"Y3N2Cl2","n":2,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.48,"d":9.643,"VBM_PBE":-1.168,"CBM_PBE":-1.168,"Eg_PBE":0.0,"VBM_PBE0":-0.714,"CBM_PBE0":-0.714,"Eg_PBE0":0.0,"IsGap":0,"e":-50.719,"e_rel":2.367},{"full_name":"Y3N2Cl2_ABA_HX","name":"Y3N2Cl2","n":2,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.459,"d":9.72,"VBM_PBE":-1.341,"CBM_PBE":-1.341,"Eg_PBE":0.0,"VBM_PBE0":-0.962,"CBM_PBE0":-0.962,"Eg_PBE0":0.0,"IsGap":0,"e":-50.518,"e_rel":2.568},{"full_name":"Zr3N2Cl2_ABC_HM","name":"Zr3N2Cl2","n":2,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.387,"d":8.498,"VBM_PBE":-0.537,"CBM_PBE":-0.537,"Eg_PBE":0.0,"VBM_PBE0":-0.71,"CBM_PBE0":-0.548,"Eg_PBE0":0.162,"IsGap":1,"e":-57.436,"e_rel":0.0},{"full_name":"Zr3N2Cl2_ABC_HMX","name":"Zr3N2Cl2","n":2,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.284,"d":8.939,"VBM_PBE":-0.515,"CBM_PBE":-0.515,"Eg_PBE":0.0,"VBM_PBE0":-0.692,"CBM_PBE0":-0.408,"Eg_PBE0":0.284,"IsGap":1,"e":-57.515,"e_rel":-0.079},{"full_name":"Zr3N2Cl2_ABC_HX","name":"Zr3N2Cl2","n":2,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.288,"d":8.903,"VBM_PBE":-0.481,"CBM_PBE":-0.481,"Eg_PBE":0.0,"VBM_PBE0":-0.686,"CBM_PBE0":-0.082,"Eg_PBE0":0.604,"IsGap":1,"e":-57.722,"e_rel":-0.286},{"full_name":"Zr3N2Cl2_ABA_H","name":"Zr3N2Cl2","n":2,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.214,"d":9.535,"VBM_PBE":-0.708,"CBM_PBE":-0.708,"Eg_PBE":0.0,"VBM_PBE0":-0.728,"CBM_PBE0":-0.728,"Eg_PBE0":0.0,"IsGap":0,"e":-55.584,"e_rel":1.852},{"full_name":"Zr3N2Cl2_ABA_HMX","name":"Zr3N2Cl2","n":2,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.217,"d":9.493,"VBM_PBE":-0.735,"CBM_PBE":-0.735,"Eg_PBE":0.0,"VBM_PBE0":-0.7,"CBM_PBE0":-0.7,"Eg_PBE0":0.0,"IsGap":0,"e":-55.762,"e_rel":1.673},{"full_name":"Zr3N2Cl2_ABA_HX","name":"Zr3N2Cl2","n":2,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.223,"d":9.464,"VBM_PBE":-0.818,"CBM_PBE":-0.818,"Eg_PBE":0.0,"VBM_PBE0":-0.615,"CBM_PBE0":-0.615,"Eg_PBE0":0.0,"IsGap":0,"e":-55.939,"e_rel":1.497},{"full_name":"Cr3C2F2_ABC_HM","name":"Cr3C2F2","n":2,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.943,"d":6.914,"VBM_PBE":-3.266,"CBM_PBE":-3.266,"Eg_PBE":0.0,"VBM_PBE0":-3.89,"CBM_PBE0":-3.89,"Eg_PBE0":0.0,"IsGap":0,"e":-56.944,"e_rel":0.0},{"full_name":"Cr3C2F2_ABC_HMX","name":"Cr3C2F2","n":2,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.904,"d":7.113,"VBM_PBE":-2.846,"CBM_PBE":-2.846,"Eg_PBE":0.0,"VBM_PBE0":-2.809,"CBM_PBE0":-2.507,"Eg_PBE0":0.302,"IsGap":1,"e":-56.448,"e_rel":0.497},{"full_name":"Cr3C2F2_ABC_HX","name":"Cr3C2F2","n":2,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.775,"d":7.461,"VBM_PBE":-2.896,"CBM_PBE":-2.896,"Eg_PBE":0.0,"VBM_PBE0":-2.872,"CBM_PBE0":-2.872,"Eg_PBE0":0.0,"IsGap":0,"e":-56.006,"e_rel":0.938},{"full_name":"Cr3C2F2_ABA_H","name":"Cr3C2F2","n":2,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.68,"d":7.89,"VBM_PBE":-2.466,"CBM_PBE":-2.466,"Eg_PBE":0.0,"VBM_PBE0":-2.673,"CBM_PBE0":-2.673,"Eg_PBE0":0.0,"IsGap":0,"e":-56.463,"e_rel":0.481},{"full_name":"Cr3C2F2_ABA_HMX","name":"Cr3C2F2","n":2,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.679,"d":7.886,"VBM_PBE":-2.286,"CBM_PBE":-2.286,"Eg_PBE":0.0,"VBM_PBE0":-2.531,"CBM_PBE0":-2.531,"Eg_PBE0":0.0,"IsGap":0,"e":-56.486,"e_rel":0.459},{"full_name":"Cr3C2F2_ABA_HX","name":"Cr3C2F2","n":2,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.678,"d":7.902,"VBM_PBE":-2.216,"CBM_PBE":-2.216,"Eg_PBE":0.0,"VBM_PBE0":-2.461,"CBM_PBE0":-2.461,"Eg_PBE0":0.0,"IsGap":0,"e":-56.466,"e_rel":0.479},{"full_name":"Hf3C2F2_ABC_HM","name":"Hf3C2F2","n":2,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.262,"d":7.734,"VBM_PBE":-0.709,"CBM_PBE":-0.709,"Eg_PBE":0.0,"VBM_PBE0":-0.417,"CBM_PBE0":-0.417,"Eg_PBE0":0.0,"IsGap":0,"e":-65.348,"e_rel":0.0},{"full_name":"Hf3C2F2_ABC_HMX","name":"Hf3C2F2","n":2,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.233,"d":7.894,"VBM_PBE":-0.983,"CBM_PBE":-0.983,"Eg_PBE":0.0,"VBM_PBE0":-0.624,"CBM_PBE0":-0.624,"Eg_PBE0":0.0,"IsGap":0,"e":-65.014,"e_rel":0.334},{"full_name":"Hf3C2F2_ABC_HX","name":"Hf3C2F2","n":2,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.201,"d":8.065,"VBM_PBE":-1.517,"CBM_PBE":-1.517,"Eg_PBE":0.0,"VBM_PBE0":-1.471,"CBM_PBE0":-1.471,"Eg_PBE0":0.0,"IsGap":0,"e":-64.672,"e_rel":0.675},{"full_name":"Hf3C2F2_ABA_H","name":"Hf3C2F2","n":2,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.227,"d":8.21,"VBM_PBE":-0.35,"CBM_PBE":-0.35,"Eg_PBE":0.0,"VBM_PBE0":1.012,"CBM_PBE0":1.012,"Eg_PBE0":0.0,"IsGap":0,"e":-62.593,"e_rel":2.755},{"full_name":"Hf3C2F2_ABA_HMX","name":"Hf3C2F2","n":2,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.194,"d":8.366,"VBM_PBE":-1.307,"CBM_PBE":-1.307,"Eg_PBE":0.0,"VBM_PBE0":-0.98,"CBM_PBE0":-0.98,"Eg_PBE0":0.0,"IsGap":0,"e":-62.304,"e_rel":3.044},{"full_name":"Hf3C2F2_ABA_HX","name":"Hf3C2F2","n":2,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.16,"d":8.522,"VBM_PBE":-1.833,"CBM_PBE":-1.833,"Eg_PBE":0.0,"VBM_PBE0":-1.67,"CBM_PBE0":-1.67,"Eg_PBE0":0.0,"IsGap":0,"e":-62.031,"e_rel":3.317},{"full_name":"Mo3C2F2_ABC_HM","name":"Mo3C2F2","n":2,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.027,"d":7.907,"VBM_PBE":-2.684,"CBM_PBE":-2.684,"Eg_PBE":0.0,"VBM_PBE0":-2.948,"CBM_PBE0":-2.948,"Eg_PBE0":0.0,"IsGap":0,"e":-59.177,"e_rel":0.0},{"full_name":"Mo3C2F2_ABC_HMX","name":"Mo3C2F2","n":2,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.013,"d":7.957,"VBM_PBE":-2.424,"CBM_PBE":-2.424,"Eg_PBE":0.0,"VBM_PBE0":-2.628,"CBM_PBE0":-2.628,"Eg_PBE0":0.0,"IsGap":0,"e":-59.215,"e_rel":-0.038},{"full_name":"Mo3C2F2_ABC_HX","name":"Mo3C2F2","n":2,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.003,"d":7.999,"VBM_PBE":-2.25,"CBM_PBE":-2.25,"Eg_PBE":0.0,"VBM_PBE0":-2.411,"CBM_PBE0":-2.411,"Eg_PBE0":0.0,"IsGap":0,"e":-59.219,"e_rel":-0.042},{"full_name":"Mo3C2F2_ABA_H","name":"Mo3C2F2","n":2,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.868,"d":8.645,"VBM_PBE":-1.993,"CBM_PBE":-1.993,"Eg_PBE":0.0,"VBM_PBE0":-2.249,"CBM_PBE0":-2.249,"Eg_PBE0":0.0,"IsGap":0,"e":-59.911,"e_rel":-0.734},{"full_name":"Mo3C2F2_ABA_HMX","name":"Mo3C2F2","n":2,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.877,"d":8.613,"VBM_PBE":-1.627,"CBM_PBE":-1.627,"Eg_PBE":0.0,"VBM_PBE0":-1.772,"CBM_PBE0":-1.772,"Eg_PBE0":0.0,"IsGap":0,"e":-59.919,"e_rel":-0.742},{"full_name":"Mo3C2F2_ABA_HX","name":"Mo3C2F2","n":2,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.878,"d":8.653,"VBM_PBE":-1.475,"CBM_PBE":-1.475,"Eg_PBE":0.0,"VBM_PBE0":-1.727,"CBM_PBE0":-1.727,"Eg_PBE0":0.0,"IsGap":0,"e":-59.703,"e_rel":-0.527},{"full_name":"Nb3C2F2_ABC_HM","name":"Nb3C2F2","n":2,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.098,"d":8.048,"VBM_PBE":-2.05,"CBM_PBE":-2.05,"Eg_PBE":0.0,"VBM_PBE0":-2.036,"CBM_PBE0":-2.036,"Eg_PBE0":0.0,"IsGap":0,"e":-61.059,"e_rel":0.0},{"full_name":"Nb3C2F2_ABC_HMX","name":"Nb3C2F2","n":2,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.089,"d":8.06,"VBM_PBE":-1.914,"CBM_PBE":-1.914,"Eg_PBE":0.0,"VBM_PBE0":-1.973,"CBM_PBE0":-1.973,"Eg_PBE0":0.0,"IsGap":0,"e":-61.435,"e_rel":-0.376},{"full_name":"Nb3C2F2_ABC_HX","name":"Nb3C2F2","n":2,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.063,"d":8.146,"VBM_PBE":-1.842,"CBM_PBE":-1.842,"Eg_PBE":0.0,"VBM_PBE0":-1.875,"CBM_PBE0":-1.875,"Eg_PBE0":0.0,"IsGap":0,"e":-61.706,"e_rel":-0.647},{"full_name":"Nb3C2F2_ABA_H","name":"Nb3C2F2","n":2,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.004,"d":8.66,"VBM_PBE":-2.295,"CBM_PBE":-2.295,"Eg_PBE":0.0,"VBM_PBE0":-2.451,"CBM_PBE0":-2.451,"Eg_PBE0":0.0,"IsGap":0,"e":-59.954,"e_rel":1.105},{"full_name":"Nb3C2F2_ABA_HMX","name":"Nb3C2F2","n":2,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.006,"d":8.602,"VBM_PBE":-2.222,"CBM_PBE":-2.222,"Eg_PBE":0.0,"VBM_PBE0":-2.469,"CBM_PBE0":-2.469,"Eg_PBE0":0.0,"IsGap":0,"e":-60.421,"e_rel":0.638},{"full_name":"Nb3C2F2_ABA_HX","name":"Nb3C2F2","n":2,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.01,"d":8.547,"VBM_PBE":-2.243,"CBM_PBE":-2.243,"Eg_PBE":0.0,"VBM_PBE0":-2.604,"CBM_PBE0":-2.604,"Eg_PBE0":0.0,"IsGap":0,"e":-60.846,"e_rel":0.214},{"full_name":"Sc3C2F2_ABC_HM","name":"Sc3C2F2","n":2,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.216,"d":7.772,"VBM_PBE":-2.873,"CBM_PBE":-2.873,"Eg_PBE":0.0,"VBM_PBE0":-2.987,"CBM_PBE0":-2.987,"Eg_PBE0":0.0,"IsGap":0,"e":-53.583,"e_rel":0.0},{"full_name":"Sc3C2F2_ABC_HMX","name":"Sc3C2F2","n":2,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.191,"d":7.962,"VBM_PBE":-3.099,"CBM_PBE":-3.099,"Eg_PBE":0.0,"VBM_PBE0":-3.261,"CBM_PBE0":-3.261,"Eg_PBE0":0.0,"IsGap":0,"e":-52.96,"e_rel":0.623},{"full_name":"Sc3C2F2_ABC_HX","name":"Sc3C2F2","n":2,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.167,"d":8.131,"VBM_PBE":-3.327,"CBM_PBE":-3.327,"Eg_PBE":0.0,"VBM_PBE0":-3.427,"CBM_PBE0":-3.427,"Eg_PBE0":0.0,"IsGap":0,"e":-52.368,"e_rel":1.215},{"full_name":"Sc3C2F2_ABA_H","name":"Sc3C2F2","n":2,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.192,"d":8.129,"VBM_PBE":-2.244,"CBM_PBE":-2.244,"Eg_PBE":0.0,"VBM_PBE0":-2.142,"CBM_PBE0":-2.142,"Eg_PBE0":0.0,"IsGap":0,"e":-51.832,"e_rel":1.751},{"full_name":"Sc3C2F2_ABA_HMX","name":"Sc3C2F2","n":2,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.164,"d":8.325,"VBM_PBE":-2.559,"CBM_PBE":-2.559,"Eg_PBE":0.0,"VBM_PBE0":-2.476,"CBM_PBE0":-2.476,"Eg_PBE0":0.0,"IsGap":0,"e":-51.234,"e_rel":2.35},{"full_name":"Sc3C2F2_ABA_HX","name":"Sc3C2F2","n":2,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.135,"d":8.506,"VBM_PBE":-2.836,"CBM_PBE":-2.836,"Eg_PBE":0.0,"VBM_PBE0":-2.783,"CBM_PBE0":-2.783,"Eg_PBE0":0.0,"IsGap":0,"e":-50.642,"e_rel":2.941},{"full_name":"Ta3C2F2_ABC_HM","name":"Ta3C2F2","n":2,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.081,"d":8.038,"VBM_PBE":-1.247,"CBM_PBE":-1.247,"Eg_PBE":0.0,"VBM_PBE0":-1.192,"CBM_PBE0":-1.192,"Eg_PBE0":0.0,"IsGap":0,"e":-66.227,"e_rel":0.0},{"full_name":"Ta3C2F2_ABC_HMX","name":"Ta3C2F2","n":2,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.07,"d":8.064,"VBM_PBE":-1.272,"CBM_PBE":-1.272,"Eg_PBE":0.0,"VBM_PBE0":-1.29,"CBM_PBE0":-1.29,"Eg_PBE0":0.0,"IsGap":0,"e":-66.682,"e_rel":-0.455},{"full_name":"Ta3C2F2_ABC_HX","name":"Ta3C2F2","n":2,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.045,"d":8.152,"VBM_PBE":-1.142,"CBM_PBE":-1.142,"Eg_PBE":0.0,"VBM_PBE0":-1.139,"CBM_PBE0":-1.139,"Eg_PBE0":0.0,"IsGap":0,"e":-67.0,"e_rel":-0.773},{"full_name":"Ta3C2F2_ABA_H","name":"Ta3C2F2","n":2,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.986,"d":8.684,"VBM_PBE":-1.737,"CBM_PBE":-1.737,"Eg_PBE":0.0,"VBM_PBE0":-1.887,"CBM_PBE0":-1.887,"Eg_PBE0":0.0,"IsGap":0,"e":-65.248,"e_rel":0.98},{"full_name":"Ta3C2F2_ABA_HMX","name":"Ta3C2F2","n":2,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.99,"d":8.608,"VBM_PBE":-1.687,"CBM_PBE":-1.687,"Eg_PBE":0.0,"VBM_PBE0":-1.942,"CBM_PBE0":-1.942,"Eg_PBE0":0.0,"IsGap":0,"e":-65.789,"e_rel":0.438},{"full_name":"Ta3C2F2_ABA_HX","name":"Ta3C2F2","n":2,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.994,"d":8.545,"VBM_PBE":-1.767,"CBM_PBE":-1.767,"Eg_PBE":0.0,"VBM_PBE0":-2.142,"CBM_PBE0":-2.142,"Eg_PBE0":0.0,"IsGap":0,"e":-66.339,"e_rel":-0.112},{"full_name":"Ti3C2F2_ABC_HM","name":"Ti3C2F2","n":2,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.039,"d":7.286,"VBM_PBE":-1.812,"CBM_PBE":-1.812,"Eg_PBE":0.0,"VBM_PBE0":-1.478,"CBM_PBE0":-1.478,"Eg_PBE0":0.0,"IsGap":0,"e":-58.665,"e_rel":0.0},{"full_name":"Ti3C2F2_ABC_HMX","name":"Ti3C2F2","n":2,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.013,"d":7.443,"VBM_PBE":-2.408,"CBM_PBE":-2.408,"Eg_PBE":0.0,"VBM_PBE0":-2.172,"CBM_PBE0":-1.66,"Eg_PBE0":0.512,"IsGap":1,"e":-58.242,"e_rel":0.423},{"full_name":"Ti3C2F2_ABC_HX","name":"Ti3C2F2","n":2,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.984,"d":7.602,"VBM_PBE":-2.494,"CBM_PBE":-2.474,"Eg_PBE":0.02,"VBM_PBE0":-2.587,"CBM_PBE0":-2.587,"Eg_PBE0":0.0,"IsGap":0,"e":-57.855,"e_rel":0.81},{"full_name":"Ti3C2F2_ABA_H","name":"Ti3C2F2","n":2,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.015,"d":7.685,"VBM_PBE":-1.396,"CBM_PBE":-1.396,"Eg_PBE":0.0,"VBM_PBE0":-0.983,"CBM_PBE0":-0.983,"Eg_PBE0":0.0,"IsGap":0,"e":-56.408,"e_rel":2.257},{"full_name":"Ti3C2F2_ABA_HMX","name":"Ti3C2F2","n":2,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.99,"d":7.835,"VBM_PBE":-2.135,"CBM_PBE":-2.135,"Eg_PBE":0.0,"VBM_PBE0":-2.194,"CBM_PBE0":-1.608,"Eg_PBE0":0.586,"IsGap":1,"e":-56.004,"e_rel":2.662},{"full_name":"Ti3C2F2_ABA_HX","name":"Ti3C2F2","n":2,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.959,"d":7.992,"VBM_PBE":-2.513,"CBM_PBE":-2.513,"Eg_PBE":0.0,"VBM_PBE0":-2.815,"CBM_PBE0":-2.815,"Eg_PBE0":0.0,"IsGap":0,"e":-55.613,"e_rel":3.052},{"full_name":"V3C2F2_ABC_HM","name":"V3C2F2","n":2,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.921,"d":7.24,"VBM_PBE":-2.527,"CBM_PBE":-2.527,"Eg_PBE":0.0,"VBM_PBE0":-3.35,"CBM_PBE0":-3.35,"Eg_PBE0":0.0,"IsGap":0,"e":-58.234,"e_rel":0.0},{"full_name":"V3C2F2_ABC_HMX","name":"V3C2F2","n":2,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.856,"d":7.451,"VBM_PBE":-2.516,"CBM_PBE":-2.516,"Eg_PBE":0.0,"VBM_PBE0":-3.09,"CBM_PBE0":-3.09,"Eg_PBE0":0.0,"IsGap":0,"e":-58.265,"e_rel":-0.031},{"full_name":"V3C2F2_ABC_HX","name":"V3C2F2","n":2,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.819,"d":7.566,"VBM_PBE":-2.455,"CBM_PBE":-2.455,"Eg_PBE":0.0,"VBM_PBE0":-2.71,"CBM_PBE0":-2.71,"Eg_PBE0":0.0,"IsGap":0,"e":-58.385,"e_rel":-0.151},{"full_name":"V3C2F2_ABA_H","name":"V3C2F2","n":2,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.785,"d":7.928,"VBM_PBE":-2.473,"CBM_PBE":-2.473,"Eg_PBE":0.0,"VBM_PBE0":-2.503,"CBM_PBE0":-2.503,"Eg_PBE0":0.0,"IsGap":0,"e":-57.273,"e_rel":0.961},{"full_name":"V3C2F2_ABA_HMX","name":"V3C2F2","n":2,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.776,"d":7.919,"VBM_PBE":-2.571,"CBM_PBE":-2.571,"Eg_PBE":0.0,"VBM_PBE0":-2.728,"CBM_PBE0":-2.728,"Eg_PBE0":0.0,"IsGap":0,"e":-57.523,"e_rel":0.711},{"full_name":"V3C2F2_ABA_HX","name":"V3C2F2","n":2,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.767,"d":7.918,"VBM_PBE":-2.671,"CBM_PBE":-2.671,"Eg_PBE":0.0,"VBM_PBE0":-2.807,"CBM_PBE0":-2.807,"Eg_PBE0":0.0,"IsGap":0,"e":-57.788,"e_rel":0.446},{"full_name":"W3C2F2_ABC_HM","name":"W3C2F2","n":2,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.021,"d":8.05,"VBM_PBE":-2.388,"CBM_PBE":-2.388,"Eg_PBE":0.0,"VBM_PBE0":-2.64,"CBM_PBE0":-2.64,"Eg_PBE0":0.0,"IsGap":0,"e":-64.18,"e_rel":0.0},{"full_name":"W3C2F2_ABC_HMX","name":"W3C2F2","n":2,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.009,"d":8.092,"VBM_PBE":-2.202,"CBM_PBE":-2.202,"Eg_PBE":0.0,"VBM_PBE0":-2.48,"CBM_PBE0":-2.48,"Eg_PBE0":0.0,"IsGap":0,"e":-64.208,"e_rel":-0.027},{"full_name":"W3C2F2_ABC_HX","name":"W3C2F2","n":2,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.995,"d":8.162,"VBM_PBE":-1.949,"CBM_PBE":-1.949,"Eg_PBE":0.0,"VBM_PBE0":-2.012,"CBM_PBE0":-2.012,"Eg_PBE0":0.0,"IsGap":0,"e":-64.183,"e_rel":-0.002},{"full_name":"W3C2F2_ABA_H","name":"W3C2F2","n":2,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.872,"d":8.77,"VBM_PBE":-1.98,"CBM_PBE":-1.98,"Eg_PBE":0.0,"VBM_PBE0":-2.157,"CBM_PBE0":-2.157,"Eg_PBE0":0.0,"IsGap":0,"e":-65.398,"e_rel":-1.218},{"full_name":"W3C2F2_ABA_HMX","name":"W3C2F2","n":2,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.882,"d":8.732,"VBM_PBE":-1.388,"CBM_PBE":-1.388,"Eg_PBE":0.0,"VBM_PBE0":-1.525,"CBM_PBE0":-1.525,"Eg_PBE0":0.0,"IsGap":0,"e":-65.442,"e_rel":-1.261},{"full_name":"W3C2F2_ABA_HX","name":"W3C2F2","n":2,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.887,"d":8.752,"VBM_PBE":-1.354,"CBM_PBE":-1.354,"Eg_PBE":0.0,"VBM_PBE0":-1.478,"CBM_PBE0":-1.478,"Eg_PBE0":0.0,"IsGap":0,"e":-65.253,"e_rel":-1.073},{"full_name":"Y3C2F2_ABC_HM","name":"Y3C2F2","n":2,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.515,"d":8.288,"VBM_PBE":-2.369,"CBM_PBE":-2.369,"Eg_PBE":0.0,"VBM_PBE0":-2.484,"CBM_PBE0":-2.484,"Eg_PBE0":0.0,"IsGap":0,"e":-53.317,"e_rel":0.0},{"full_name":"Y3C2F2_ABC_HMX","name":"Y3C2F2","n":2,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.487,"d":8.493,"VBM_PBE":-2.606,"CBM_PBE":-2.606,"Eg_PBE":0.0,"VBM_PBE0":-2.771,"CBM_PBE0":-2.771,"Eg_PBE0":0.0,"IsGap":0,"e":-52.775,"e_rel":0.542},{"full_name":"Y3C2F2_ABC_HX","name":"Y3C2F2","n":2,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.453,"d":8.688,"VBM_PBE":-2.833,"CBM_PBE":-2.833,"Eg_PBE":0.0,"VBM_PBE0":-3.046,"CBM_PBE0":-3.046,"Eg_PBE0":0.0,"IsGap":0,"e":-52.254,"e_rel":1.063},{"full_name":"Y3C2F2_ABA_H","name":"Y3C2F2","n":2,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.486,"d":8.631,"VBM_PBE":-1.826,"CBM_PBE":-1.826,"Eg_PBE":0.0,"VBM_PBE0":-1.856,"CBM_PBE0":-1.856,"Eg_PBE0":0.0,"IsGap":0,"e":-51.525,"e_rel":1.793},{"full_name":"Y3C2F2_ABA_HMX","name":"Y3C2F2","n":2,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.447,"d":8.845,"VBM_PBE":-2.18,"CBM_PBE":-2.18,"Eg_PBE":0.0,"VBM_PBE0":-2.2,"CBM_PBE0":-2.2,"Eg_PBE0":0.0,"IsGap":0,"e":-51.006,"e_rel":2.311},{"full_name":"Y3C2F2_ABA_HX","name":"Y3C2F2","n":2,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.41,"d":9.038,"VBM_PBE":-2.491,"CBM_PBE":-2.491,"Eg_PBE":0.0,"VBM_PBE0":-2.472,"CBM_PBE0":-2.472,"Eg_PBE0":0.0,"IsGap":0,"e":-50.518,"e_rel":2.8},{"full_name":"Zr3C2F2_ABC_HM","name":"Zr3C2F2","n":2,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.311,"d":7.857,"VBM_PBE":-1.265,"CBM_PBE":-1.265,"Eg_PBE":0.0,"VBM_PBE0":-0.969,"CBM_PBE0":-0.969,"Eg_PBE0":0.0,"IsGap":0,"e":-60.816,"e_rel":0.0},{"full_name":"Zr3C2F2_ABC_HMX","name":"Zr3C2F2","n":2,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.284,"d":8.003,"VBM_PBE":-1.553,"CBM_PBE":-1.553,"Eg_PBE":0.0,"VBM_PBE0":-1.292,"CBM_PBE0":-1.16,"Eg_PBE0":0.132,"IsGap":1,"e":-60.498,"e_rel":0.318},{"full_name":"Zr3C2F2_ABC_HX","name":"Zr3C2F2","n":2,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.255,"d":8.157,"VBM_PBE":-2.006,"CBM_PBE":-2.006,"Eg_PBE":0.0,"VBM_PBE0":-1.92,"CBM_PBE0":-1.92,"Eg_PBE0":0.0,"IsGap":0,"e":-60.191,"e_rel":0.624},{"full_name":"Zr3C2F2_ABA_H","name":"Zr3C2F2","n":2,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.27,"d":8.332,"VBM_PBE":-0.922,"CBM_PBE":-0.922,"Eg_PBE":0.0,"VBM_PBE0":0.374,"CBM_PBE0":0.374,"Eg_PBE0":0.0,"IsGap":0,"e":-58.164,"e_rel":2.652},{"full_name":"Zr3C2F2_ABA_HMX","name":"Zr3C2F2","n":2,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.242,"d":8.468,"VBM_PBE":-1.694,"CBM_PBE":-1.694,"Eg_PBE":0.0,"VBM_PBE0":-0.956,"CBM_PBE0":-0.738,"Eg_PBE0":0.218,"IsGap":1,"e":-57.933,"e_rel":2.883},{"full_name":"Zr3C2F2_ABA_HX","name":"Zr3C2F2","n":2,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.208,"d":8.613,"VBM_PBE":-2.193,"CBM_PBE":-2.193,"Eg_PBE":0.0,"VBM_PBE0":-2.919,"CBM_PBE0":-1.984,"Eg_PBE0":0.935,"IsGap":1,"e":-57.691,"e_rel":3.125},{"full_name":"Cr3N2F2_ABC_HM","name":"Cr3N2F2","n":2,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.919,"d":6.982,"VBM_PBE":-2.247,"CBM_PBE":-2.247,"Eg_PBE":0.0,"VBM_PBE0":-2.132,"CBM_PBE0":-2.132,"Eg_PBE0":0.0,"IsGap":0,"e":-57.089,"e_rel":0.0},{"full_name":"Cr3N2F2_ABC_HMX","name":"Cr3N2F2","n":2,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.895,"d":7.312,"VBM_PBE":-2.837,"CBM_PBE":-2.837,"Eg_PBE":0.0,"VBM_PBE0":-2.689,"CBM_PBE0":-2.689,"Eg_PBE0":0.0,"IsGap":0,"e":-56.539,"e_rel":0.55},{"full_name":"Cr3N2F2_ABC_HX","name":"Cr3N2F2","n":2,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.777,"d":7.657,"VBM_PBE":-2.862,"CBM_PBE":-2.862,"Eg_PBE":0.0,"VBM_PBE0":-2.847,"CBM_PBE0":-2.847,"Eg_PBE0":0.0,"IsGap":0,"e":-55.822,"e_rel":1.267},{"full_name":"Cr3N2F2_ABA_H","name":"Cr3N2F2","n":2,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.666,"d":7.87,"VBM_PBE":-2.518,"CBM_PBE":-2.518,"Eg_PBE":0.0,"VBM_PBE0":-2.571,"CBM_PBE0":-2.306,"Eg_PBE0":0.265,"IsGap":1,"e":-56.558,"e_rel":0.532},{"full_name":"Cr3N2F2_ABA_HMX","name":"Cr3N2F2","n":2,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.659,"d":7.908,"VBM_PBE":-2.474,"CBM_PBE":-2.474,"Eg_PBE":0.0,"VBM_PBE0":-3.105,"CBM_PBE0":-3.105,"Eg_PBE0":0.0,"IsGap":0,"e":-56.467,"e_rel":0.622},{"full_name":"Cr3N2F2_ABA_HX","name":"Cr3N2F2","n":2,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.671,"d":7.929,"VBM_PBE":-2.624,"CBM_PBE":-2.624,"Eg_PBE":0.0,"VBM_PBE0":-3.623,"CBM_PBE0":-3.091,"Eg_PBE0":0.532,"IsGap":1,"e":-56.334,"e_rel":0.755},{"full_name":"Hf3N2F2_ABC_HM","name":"Hf3N2F2","n":2,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.112,"d":8.078,"VBM_PBE":-0.552,"CBM_PBE":-0.552,"Eg_PBE":0.0,"VBM_PBE0":-0.606,"CBM_PBE0":-0.026,"Eg_PBE0":0.58,"IsGap":1,"e":-65.179,"e_rel":0.0},{"full_name":"Hf3N2F2_ABC_HMX","name":"Hf3N2F2","n":2,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.089,"d":8.208,"VBM_PBE":-0.934,"CBM_PBE":-0.934,"Eg_PBE":0.0,"VBM_PBE0":-1.054,"CBM_PBE0":-1.054,"Eg_PBE0":0.0,"IsGap":0,"e":-65.503,"e_rel":-0.324},{"full_name":"Hf3N2F2_ABC_HX","name":"Hf3N2F2","n":2,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.099,"d":8.138,"VBM_PBE":-0.74,"CBM_PBE":-0.74,"Eg_PBE":0.0,"VBM_PBE0":-1.118,"CBM_PBE0":-0.388,"Eg_PBE0":0.73,"IsGap":1,"e":-65.886,"e_rel":-0.707},{"full_name":"Hf3N2F2_ABA_H","name":"Hf3N2F2","n":2,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.028,"d":8.713,"VBM_PBE":-1.122,"CBM_PBE":-1.122,"Eg_PBE":0.0,"VBM_PBE0":-1.201,"CBM_PBE0":-1.201,"Eg_PBE0":0.0,"IsGap":0,"e":-63.694,"e_rel":1.484},{"full_name":"Hf3N2F2_ABA_HMX","name":"Hf3N2F2","n":2,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.033,"d":8.674,"VBM_PBE":-1.195,"CBM_PBE":-1.195,"Eg_PBE":0.0,"VBM_PBE0":-1.148,"CBM_PBE0":-1.148,"Eg_PBE0":0.0,"IsGap":0,"e":-63.997,"e_rel":1.182},{"full_name":"Hf3N2F2_ABA_HX","name":"Hf3N2F2","n":2,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.048,"d":8.595,"VBM_PBE":-1.248,"CBM_PBE":-1.248,"Eg_PBE":0.0,"VBM_PBE0":-1.058,"CBM_PBE0":-1.058,"Eg_PBE0":0.0,"IsGap":0,"e":-64.287,"e_rel":0.892},{"full_name":"Mo3N2F2_ABC_HM","name":"Mo3N2F2","n":2,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.785,"d":8.915,"VBM_PBE":-1.915,"CBM_PBE":-1.915,"Eg_PBE":0.0,"VBM_PBE0":-2.362,"CBM_PBE0":-2.362,"Eg_PBE0":0.0,"IsGap":0,"e":-58.195,"e_rel":0.0},{"full_name":"Mo3N2F2_ABC_HMX","name":"Mo3N2F2","n":2,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.788,"d":8.999,"VBM_PBE":-1.735,"CBM_PBE":-1.735,"Eg_PBE":0.0,"VBM_PBE0":-2.094,"CBM_PBE0":-2.094,"Eg_PBE0":0.0,"IsGap":0,"e":-57.816,"e_rel":0.378},{"full_name":"Mo3N2F2_ABC_HX","name":"Mo3N2F2","n":2,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.793,"d":9.045,"VBM_PBE":-1.708,"CBM_PBE":-1.708,"Eg_PBE":0.0,"VBM_PBE0":-1.971,"CBM_PBE0":-1.971,"Eg_PBE0":0.0,"IsGap":0,"e":-57.342,"e_rel":0.853},{"full_name":"Mo3N2F2_ABA_H","name":"Mo3N2F2","n":2,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.819,"d":8.724,"VBM_PBE":-1.694,"CBM_PBE":-1.694,"Eg_PBE":0.0,"VBM_PBE0":-2.027,"CBM_PBE0":-2.027,"Eg_PBE0":0.0,"IsGap":0,"e":-59.331,"e_rel":-1.136},{"full_name":"Mo3N2F2_ABA_HMX","name":"Mo3N2F2","n":2,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.82,"d":8.818,"VBM_PBE":-1.914,"CBM_PBE":-1.914,"Eg_PBE":0.0,"VBM_PBE0":-2.169,"CBM_PBE0":-2.169,"Eg_PBE0":0.0,"IsGap":0,"e":-58.748,"e_rel":-0.553},{"full_name":"Mo3N2F2_ABA_HX","name":"Mo3N2F2","n":2,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.818,"d":8.893,"VBM_PBE":-1.958,"CBM_PBE":-1.958,"Eg_PBE":0.0,"VBM_PBE0":-2.258,"CBM_PBE0":-2.258,"Eg_PBE0":0.0,"IsGap":0,"e":-58.385,"e_rel":-0.19},{"full_name":"Nb3N2F2_ABC_HM","name":"Nb3N2F2","n":2,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.073,"d":7.964,"VBM_PBE":-1.719,"CBM_PBE":-1.719,"Eg_PBE":0.0,"VBM_PBE0":-1.849,"CBM_PBE0":-1.849,"Eg_PBE0":0.0,"IsGap":0,"e":-60.531,"e_rel":0.0},{"full_name":"Nb3N2F2_ABC_HMX","name":"Nb3N2F2","n":2,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.943,"d":8.613,"VBM_PBE":-1.192,"CBM_PBE":-1.192,"Eg_PBE":0.0,"VBM_PBE0":-1.19,"CBM_PBE0":-1.19,"Eg_PBE0":0.0,"IsGap":0,"e":-60.572,"e_rel":-0.042},{"full_name":"Nb3N2F2_ABC_HX","name":"Nb3N2F2","n":2,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.944,"d":8.613,"VBM_PBE":-0.816,"CBM_PBE":-0.816,"Eg_PBE":0.0,"VBM_PBE0":-0.698,"CBM_PBE0":-0.698,"Eg_PBE0":0.0,"IsGap":0,"e":-60.751,"e_rel":-0.221},{"full_name":"Nb3N2F2_ABA_H","name":"Nb3N2F2","n":2,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.897,"d":8.886,"VBM_PBE":-1.859,"CBM_PBE":-1.859,"Eg_PBE":0.0,"VBM_PBE0":-2.055,"CBM_PBE0":-2.055,"Eg_PBE0":0.0,"IsGap":0,"e":-61.221,"e_rel":-0.69},{"full_name":"Nb3N2F2_ABA_HMX","name":"Nb3N2F2","n":2,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.919,"d":8.783,"VBM_PBE":-1.245,"CBM_PBE":-1.245,"Eg_PBE":0.0,"VBM_PBE0":-1.23,"CBM_PBE0":-1.23,"Eg_PBE0":0.0,"IsGap":0,"e":-61.259,"e_rel":-0.728},{"full_name":"Nb3N2F2_ABA_HX","name":"Nb3N2F2","n":2,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.937,"d":8.715,"VBM_PBE":-0.725,"CBM_PBE":-0.725,"Eg_PBE":0.0,"VBM_PBE0":-0.608,"CBM_PBE0":-0.608,"Eg_PBE0":0.0,"IsGap":0,"e":-61.22,"e_rel":-0.69},{"full_name":"Sc3N2F2_ABC_HM","name":"Sc3N2F2","n":2,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.156,"d":7.478,"VBM_PBE":-1.272,"CBM_PBE":-1.272,"Eg_PBE":0.0,"VBM_PBE0":-0.849,"CBM_PBE0":-0.849,"Eg_PBE0":0.0,"IsGap":0,"e":-57.912,"e_rel":0.0},{"full_name":"Sc3N2F2_ABC_HMX","name":"Sc3N2F2","n":2,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.133,"d":7.639,"VBM_PBE":-1.731,"CBM_PBE":-1.731,"Eg_PBE":0.0,"VBM_PBE0":-1.338,"CBM_PBE0":-1.338,"Eg_PBE0":0.0,"IsGap":0,"e":-57.416,"e_rel":0.496},{"full_name":"Sc3N2F2_ABC_HX","name":"Sc3N2F2","n":2,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.105,"d":7.81,"VBM_PBE":-2.154,"CBM_PBE":-2.154,"Eg_PBE":0.0,"VBM_PBE0":-1.779,"CBM_PBE0":-1.779,"Eg_PBE0":0.0,"IsGap":0,"e":-56.878,"e_rel":1.035},{"full_name":"Sc3N2F2_ABA_H","name":"Sc3N2F2","n":2,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.13,"d":7.836,"VBM_PBE":-1.111,"CBM_PBE":-1.111,"Eg_PBE":0.0,"VBM_PBE0":-0.185,"CBM_PBE0":-0.185,"Eg_PBE0":0.0,"IsGap":0,"e":-56.063,"e_rel":1.849},{"full_name":"Sc3N2F2_ABA_HMX","name":"Sc3N2F2","n":2,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.103,"d":7.992,"VBM_PBE":-1.493,"CBM_PBE":-1.493,"Eg_PBE":0.0,"VBM_PBE0":-0.932,"CBM_PBE0":-0.82,"Eg_PBE0":0.112,"IsGap":1,"e":-55.55,"e_rel":2.362},{"full_name":"Sc3N2F2_ABA_HX","name":"Sc3N2F2","n":2,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.07,"d":8.151,"VBM_PBE":-1.94,"CBM_PBE":-1.94,"Eg_PBE":0.0,"VBM_PBE0":-0.794,"CBM_PBE0":-0.782,"Eg_PBE0":0.012,"IsGap":1,"e":-55.041,"e_rel":2.872},{"full_name":"Ta3N2F2_ABC_HM","name":"Ta3N2F2","n":2,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.889,"d":8.839,"VBM_PBE":-1.141,"CBM_PBE":-1.141,"Eg_PBE":0.0,"VBM_PBE0":-1.306,"CBM_PBE0":-1.306,"Eg_PBE0":0.0,"IsGap":0,"e":-64.984,"e_rel":0.0},{"full_name":"Ta3N2F2_ABC_HMX","name":"Ta3N2F2","n":2,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.913,"d":8.698,"VBM_PBE":-1.008,"CBM_PBE":-1.008,"Eg_PBE":0.0,"VBM_PBE0":-0.984,"CBM_PBE0":-0.984,"Eg_PBE0":0.0,"IsGap":0,"e":-65.284,"e_rel":-0.3},{"full_name":"Ta3N2F2_ABC_HX","name":"Ta3N2F2","n":2,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.92,"d":8.67,"VBM_PBE":-0.211,"CBM_PBE":-0.211,"Eg_PBE":0.0,"VBM_PBE0":-0.064,"CBM_PBE0":-0.064,"Eg_PBE0":0.0,"IsGap":0,"e":-65.528,"e_rel":-0.544},{"full_name":"Ta3N2F2_ABA_H","name":"Ta3N2F2","n":2,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.872,"d":8.951,"VBM_PBE":-1.312,"CBM_PBE":-1.312,"Eg_PBE":0.0,"VBM_PBE0":-1.533,"CBM_PBE0":-1.533,"Eg_PBE0":0.0,"IsGap":0,"e":-66.163,"e_rel":-1.178},{"full_name":"Ta3N2F2_ABA_HMX","name":"Ta3N2F2","n":2,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.893,"d":8.865,"VBM_PBE":-0.653,"CBM_PBE":-0.653,"Eg_PBE":0.0,"VBM_PBE0":-0.671,"CBM_PBE0":-0.671,"Eg_PBE0":0.0,"IsGap":0,"e":-66.217,"e_rel":-1.232},{"full_name":"Ta3N2F2_ABA_HX","name":"Ta3N2F2","n":2,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.909,"d":8.806,"VBM_PBE":-0.15,"CBM_PBE":-0.15,"Eg_PBE":0.0,"VBM_PBE0":-0.067,"CBM_PBE0":-0.067,"Eg_PBE0":0.0,"IsGap":0,"e":-66.19,"e_rel":-1.205},{"full_name":"Ti3N2F2_ABC_HM","name":"Ti3N2F2","n":2,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.967,"d":7.354,"VBM_PBE":-1.433,"CBM_PBE":-1.433,"Eg_PBE":0.0,"VBM_PBE0":-1.718,"CBM_PBE0":-1.384,"Eg_PBE0":0.334,"IsGap":1,"e":-59.542,"e_rel":0.0},{"full_name":"Ti3N2F2_ABC_HMX","name":"Ti3N2F2","n":2,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.915,"d":7.572,"VBM_PBE":-1.708,"CBM_PBE":-1.708,"Eg_PBE":0.0,"VBM_PBE0":-1.736,"CBM_PBE0":-1.736,"Eg_PBE0":0.0,"IsGap":0,"e":-59.594,"e_rel":-0.052},{"full_name":"Ti3N2F2_ABC_HX","name":"Ti3N2F2","n":2,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.901,"d":7.617,"VBM_PBE":-1.976,"CBM_PBE":-1.976,"Eg_PBE":0.0,"VBM_PBE0":-2.484,"CBM_PBE0":-1.826,"Eg_PBE0":0.658,"IsGap":1,"e":-59.714,"e_rel":-0.171},{"full_name":"Ti3N2F2_ABA_H","name":"Ti3N2F2","n":2,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.87,"d":7.973,"VBM_PBE":-1.581,"CBM_PBE":-1.581,"Eg_PBE":0.0,"VBM_PBE0":-1.287,"CBM_PBE0":-1.287,"Eg_PBE0":0.0,"IsGap":0,"e":-58.359,"e_rel":1.183},{"full_name":"Ti3N2F2_ABA_HMX","name":"Ti3N2F2","n":2,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.865,"d":7.987,"VBM_PBE":-1.827,"CBM_PBE":-1.827,"Eg_PBE":0.0,"VBM_PBE0":-1.543,"CBM_PBE0":-1.543,"Eg_PBE0":0.0,"IsGap":0,"e":-58.445,"e_rel":1.097},{"full_name":"Ti3N2F2_ABA_HX","name":"Ti3N2F2","n":2,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.86,"d":8.004,"VBM_PBE":-2.024,"CBM_PBE":-2.024,"Eg_PBE":0.0,"VBM_PBE0":-1.774,"CBM_PBE0":-1.774,"Eg_PBE0":0.0,"IsGap":0,"e":-58.547,"e_rel":0.995},{"full_name":"V3N2F2_ABC_HM","name":"V3N2F2","n":2,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.965,"d":6.955,"VBM_PBE":-2.1,"CBM_PBE":-2.1,"Eg_PBE":0.0,"VBM_PBE0":-3.343,"CBM_PBE0":-2.901,"Eg_PBE0":0.442,"IsGap":1,"e":-58.753,"e_rel":0.0},{"full_name":"V3N2F2_ABC_HMX","name":"V3N2F2","n":2,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.842,"d":7.394,"VBM_PBE":-2.157,"CBM_PBE":-2.157,"Eg_PBE":0.0,"VBM_PBE0":-2.206,"CBM_PBE0":-2.206,"Eg_PBE0":0.0,"IsGap":0,"e":-58.474,"e_rel":0.279},{"full_name":"V3N2F2_ABC_HX","name":"V3N2F2","n":2,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.749,"d":7.761,"VBM_PBE":-1.591,"CBM_PBE":-1.591,"Eg_PBE":0.0,"VBM_PBE0":-1.628,"CBM_PBE0":-1.628,"Eg_PBE0":0.0,"IsGap":0,"e":-58.44,"e_rel":0.313},{"full_name":"V3N2F2_ABA_H","name":"V3N2F2","n":2,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.698,"d":8.016,"VBM_PBE":-1.877,"CBM_PBE":-1.877,"Eg_PBE":0.0,"VBM_PBE0":-1.554,"CBM_PBE0":-1.554,"Eg_PBE0":0.0,"IsGap":0,"e":-58.807,"e_rel":-0.054},{"full_name":"V3N2F2_ABA_HMX","name":"V3N2F2","n":2,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.702,"d":7.982,"VBM_PBE":-1.421,"CBM_PBE":-1.421,"Eg_PBE":0.0,"VBM_PBE0":-1.844,"CBM_PBE0":-1.844,"Eg_PBE0":0.0,"IsGap":0,"e":-58.989,"e_rel":-0.236},{"full_name":"V3N2F2_ABA_HX","name":"V3N2F2","n":2,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.709,"d":7.943,"VBM_PBE":-1.153,"CBM_PBE":-1.153,"Eg_PBE":0.0,"VBM_PBE0":-1.229,"CBM_PBE0":-1.229,"Eg_PBE0":0.0,"IsGap":0,"e":-59.091,"e_rel":-0.338},{"full_name":"W3N2F2_ABC_HM","name":"W3N2F2","n":2,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.772,"d":9.181,"VBM_PBE":-1.749,"CBM_PBE":-1.749,"Eg_PBE":0.0,"VBM_PBE0":-2.146,"CBM_PBE0":-2.146,"Eg_PBE0":0.0,"IsGap":0,"e":-62.984,"e_rel":0.0},{"full_name":"W3N2F2_ABC_HMX","name":"W3N2F2","n":2,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.779,"d":9.231,"VBM_PBE":-1.59,"CBM_PBE":-1.59,"Eg_PBE":0.0,"VBM_PBE0":-1.895,"CBM_PBE0":-1.895,"Eg_PBE0":0.0,"IsGap":0,"e":-62.561,"e_rel":0.423},{"full_name":"W3N2F2_ABC_HX","name":"W3N2F2","n":2,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.783,"d":9.29,"VBM_PBE":-1.587,"CBM_PBE":-1.587,"Eg_PBE":0.0,"VBM_PBE0":-1.899,"CBM_PBE0":-1.899,"Eg_PBE0":0.0,"IsGap":0,"e":-62.056,"e_rel":0.928},{"full_name":"W3N2F2_ABA_H","name":"W3N2F2","n":2,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.815,"d":8.911,"VBM_PBE":-1.435,"CBM_PBE":-1.435,"Eg_PBE":0.0,"VBM_PBE0":-1.702,"CBM_PBE0":-1.702,"Eg_PBE0":0.0,"IsGap":0,"e":-64.169,"e_rel":-1.185},{"full_name":"W3N2F2_ABA_HMX","name":"W3N2F2","n":2,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.81,"d":9.041,"VBM_PBE":-1.785,"CBM_PBE":-1.785,"Eg_PBE":0.0,"VBM_PBE0":-2.033,"CBM_PBE0":-2.033,"Eg_PBE0":0.0,"IsGap":0,"e":-63.569,"e_rel":-0.585},{"full_name":"W3N2F2_ABA_HX","name":"W3N2F2","n":2,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.808,"d":9.121,"VBM_PBE":-1.829,"CBM_PBE":-1.829,"Eg_PBE":0.0,"VBM_PBE0":-2.089,"CBM_PBE0":-2.089,"Eg_PBE0":0.0,"IsGap":0,"e":-63.176,"e_rel":-0.192},{"full_name":"Y3N2F2_ABC_HM","name":"Y3N2F2","n":2,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.435,"d":8.039,"VBM_PBE":-0.865,"CBM_PBE":-0.865,"Eg_PBE":0.0,"VBM_PBE0":-0.579,"CBM_PBE0":-0.579,"Eg_PBE0":0.0,"IsGap":0,"e":-57.488,"e_rel":0.0},{"full_name":"Y3N2F2_ABC_HMX","name":"Y3N2F2","n":2,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.41,"d":8.201,"VBM_PBE":-1.224,"CBM_PBE":-1.224,"Eg_PBE":0.0,"VBM_PBE0":-0.939,"CBM_PBE0":-0.939,"Eg_PBE0":0.0,"IsGap":0,"e":-57.074,"e_rel":0.414},{"full_name":"Y3N2F2_ABC_HX","name":"Y3N2F2","n":2,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.377,"d":8.38,"VBM_PBE":-1.723,"CBM_PBE":-1.723,"Eg_PBE":0.0,"VBM_PBE0":-1.434,"CBM_PBE0":-1.434,"Eg_PBE0":0.0,"IsGap":0,"e":-56.615,"e_rel":0.872},{"full_name":"Y3N2F2_ABA_H","name":"Y3N2F2","n":2,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.391,"d":8.476,"VBM_PBE":-0.693,"CBM_PBE":-0.693,"Eg_PBE":0.0,"VBM_PBE0":-0.055,"CBM_PBE0":-0.055,"Eg_PBE0":0.0,"IsGap":0,"e":-55.546,"e_rel":1.942},{"full_name":"Y3N2F2_ABA_HMX","name":"Y3N2F2","n":2,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.36,"d":8.62,"VBM_PBE":-1.094,"CBM_PBE":-1.094,"Eg_PBE":0.0,"VBM_PBE0":-0.519,"CBM_PBE0":-0.519,"Eg_PBE0":0.0,"IsGap":0,"e":-55.137,"e_rel":2.351},{"full_name":"Y3N2F2_ABA_HX","name":"Y3N2F2","n":2,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.326,"d":8.753,"VBM_PBE":-1.444,"CBM_PBE":-1.444,"Eg_PBE":0.0,"VBM_PBE0":-1.015,"CBM_PBE0":-1.015,"Eg_PBE0":0.0,"IsGap":0,"e":-54.755,"e_rel":2.732},{"full_name":"Zr3N2F2_ABC_HM","name":"Zr3N2F2","n":2,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.181,"d":8.116,"VBM_PBE":-1.121,"CBM_PBE":-1.121,"Eg_PBE":0.0,"VBM_PBE0":-1.29,"CBM_PBE0":-0.712,"Eg_PBE0":0.578,"IsGap":1,"e":-61.188,"e_rel":0.0},{"full_name":"Zr3N2F2_ABC_HMX","name":"Zr3N2F2","n":2,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.152,"d":8.254,"VBM_PBE":-1.373,"CBM_PBE":-1.373,"Eg_PBE":0.0,"VBM_PBE0":-1.374,"CBM_PBE0":-1.374,"Eg_PBE0":0.0,"IsGap":0,"e":-61.379,"e_rel":-0.191},{"full_name":"Zr3N2F2_ABC_HX","name":"Zr3N2F2","n":2,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.16,"d":8.202,"VBM_PBE":-1.287,"CBM_PBE":-1.287,"Eg_PBE":0.0,"VBM_PBE0":-1.456,"CBM_PBE0":-0.976,"Eg_PBE0":0.48,"IsGap":1,"e":-61.658,"e_rel":-0.469},{"full_name":"Zr3N2F2_ABA_H","name":"Zr3N2F2","n":2,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.09,"d":8.766,"VBM_PBE":-1.623,"CBM_PBE":-1.623,"Eg_PBE":0.0,"VBM_PBE0":-1.697,"CBM_PBE0":-1.697,"Eg_PBE0":0.0,"IsGap":0,"e":-59.669,"e_rel":1.519},{"full_name":"Zr3N2F2_ABA_HMX","name":"Zr3N2F2","n":2,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.094,"d":8.712,"VBM_PBE":-1.636,"CBM_PBE":-1.636,"Eg_PBE":0.0,"VBM_PBE0":-1.611,"CBM_PBE0":-1.611,"Eg_PBE0":0.0,"IsGap":0,"e":-59.9,"e_rel":1.289},{"full_name":"Zr3N2F2_ABA_HX","name":"Zr3N2F2","n":2,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.105,"d":8.661,"VBM_PBE":-1.746,"CBM_PBE":-1.746,"Eg_PBE":0.0,"VBM_PBE0":-1.436,"CBM_PBE0":-1.436,"Eg_PBE0":0.0,"IsGap":0,"e":-60.115,"e_rel":1.074},{"full_name":"Cr3C2H2_ABC_HM","name":"Cr3C2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.929,"d":6.295,"VBM_PBE":-2.547,"CBM_PBE":-2.547,"Eg_PBE":0.0,"VBM_PBE0":-2.866,"CBM_PBE0":-2.866,"Eg_PBE0":0.0,"IsGap":0,"e":-53.243,"e_rel":0.0},{"full_name":"Cr3C2H2_ABC_HMX","name":"Cr3C2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.806,"d":6.73,"VBM_PBE":-2.487,"CBM_PBE":-2.487,"Eg_PBE":0.0,"VBM_PBE0":-2.342,"CBM_PBE0":-2.342,"Eg_PBE0":0.0,"IsGap":0,"e":-52.929,"e_rel":0.314},{"full_name":"Cr3C2H2_ABC_HX","name":"Cr3C2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.782,"d":6.888,"VBM_PBE":-2.556,"CBM_PBE":-2.556,"Eg_PBE":0.0,"VBM_PBE0":-2.758,"CBM_PBE0":-2.758,"Eg_PBE0":0.0,"IsGap":0,"e":-52.701,"e_rel":0.543},{"full_name":"Cr3C2H2_ABA_H","name":"Cr3C2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.669,"d":7.165,"VBM_PBE":-1.922,"CBM_PBE":-1.922,"Eg_PBE":0.0,"VBM_PBE0":-2.038,"CBM_PBE0":-2.038,"Eg_PBE0":0.0,"IsGap":0,"e":-53.462,"e_rel":-0.219},{"full_name":"Cr3C2H2_ABA_HMX","name":"Cr3C2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.665,"d":7.247,"VBM_PBE":-1.868,"CBM_PBE":-1.868,"Eg_PBE":0.0,"VBM_PBE0":-2.04,"CBM_PBE0":-2.04,"Eg_PBE0":0.0,"IsGap":0,"e":-53.263,"e_rel":-0.02},{"full_name":"Cr3C2H2_ABA_HX","name":"Cr3C2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.658,"d":7.334,"VBM_PBE":-1.817,"CBM_PBE":-1.817,"Eg_PBE":0.0,"VBM_PBE0":-2.03,"CBM_PBE0":-2.03,"Eg_PBE0":0.0,"IsGap":0,"e":-53.067,"e_rel":0.177},{"full_name":"Hf3C2H2_ABC_HM","name":"Hf3C2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.285,"d":7.148,"VBM_PBE":-1.268,"CBM_PBE":-1.268,"Eg_PBE":0.0,"VBM_PBE0":-1.037,"CBM_PBE0":-1.037,"Eg_PBE0":0.0,"IsGap":0,"e":-59.823,"e_rel":0.0},{"full_name":"Hf3C2H2_ABC_HMX","name":"Hf3C2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.256,"d":7.397,"VBM_PBE":-1.467,"CBM_PBE":-1.467,"Eg_PBE":0.0,"VBM_PBE0":-1.273,"CBM_PBE0":-1.273,"Eg_PBE0":0.0,"IsGap":0,"e":-59.497,"e_rel":0.326},{"full_name":"Hf3C2H2_ABC_HX","name":"Hf3C2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.226,"d":7.639,"VBM_PBE":-1.869,"CBM_PBE":-1.869,"Eg_PBE":0.0,"VBM_PBE0":-1.779,"CBM_PBE0":-1.779,"Eg_PBE0":0.0,"IsGap":0,"e":-59.21,"e_rel":0.613},{"full_name":"Hf3C2H2_ABA_H","name":"Hf3C2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.248,"d":7.672,"VBM_PBE":-1.362,"CBM_PBE":-1.202,"Eg_PBE":0.16,"VBM_PBE0":-1.364,"CBM_PBE0":-0.572,"Eg_PBE0":0.792,"IsGap":1,"e":-56.883,"e_rel":2.94},{"full_name":"Hf3C2H2_ABA_HMX","name":"Hf3C2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.211,"d":7.921,"VBM_PBE":-1.687,"CBM_PBE":-1.687,"Eg_PBE":0.0,"VBM_PBE0":-1.98,"CBM_PBE0":-1.17,"Eg_PBE0":0.81,"IsGap":1,"e":-56.607,"e_rel":3.216},{"full_name":"Hf3C2H2_ABA_HX","name":"Hf3C2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.172,"d":8.12,"VBM_PBE":-2.2,"CBM_PBE":-2.132,"Eg_PBE":0.068,"VBM_PBE0":-2.068,"CBM_PBE0":-2.068,"Eg_PBE0":0.0,"IsGap":0,"e":-56.389,"e_rel":3.434},{"full_name":"Mo3C2H2_ABC_HM","name":"Mo3C2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.051,"d":7.029,"VBM_PBE":-1.891,"CBM_PBE":-1.891,"Eg_PBE":0.0,"VBM_PBE0":-1.971,"CBM_PBE0":-1.971,"Eg_PBE0":0.0,"IsGap":0,"e":-56.249,"e_rel":0.0},{"full_name":"Mo3C2H2_ABC_HMX","name":"Mo3C2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.036,"d":7.177,"VBM_PBE":-1.847,"CBM_PBE":-1.847,"Eg_PBE":0.0,"VBM_PBE0":-2.008,"CBM_PBE0":-2.008,"Eg_PBE0":0.0,"IsGap":0,"e":-56.058,"e_rel":0.191},{"full_name":"Mo3C2H2_ABC_HX","name":"Mo3C2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.015,"d":7.306,"VBM_PBE":-1.707,"CBM_PBE":-1.707,"Eg_PBE":0.0,"VBM_PBE0":-1.874,"CBM_PBE0":-1.874,"Eg_PBE0":0.0,"IsGap":0,"e":-55.793,"e_rel":0.456},{"full_name":"Mo3C2H2_ABA_H","name":"Mo3C2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.893,"d":7.741,"VBM_PBE":-1.304,"CBM_PBE":-1.304,"Eg_PBE":0.0,"VBM_PBE0":-1.326,"CBM_PBE0":-1.326,"Eg_PBE0":0.0,"IsGap":0,"e":-56.989,"e_rel":-0.74},{"full_name":"Mo3C2H2_ABA_HMX","name":"Mo3C2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.89,"d":7.806,"VBM_PBE":-1.23,"CBM_PBE":-1.23,"Eg_PBE":0.0,"VBM_PBE0":-1.206,"CBM_PBE0":-1.206,"Eg_PBE0":0.0,"IsGap":0,"e":-56.768,"e_rel":-0.519},{"full_name":"Mo3C2H2_ABA_HX","name":"Mo3C2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.886,"d":7.858,"VBM_PBE":-1.147,"CBM_PBE":-1.147,"Eg_PBE":0.0,"VBM_PBE0":-1.195,"CBM_PBE0":-1.195,"Eg_PBE0":0.0,"IsGap":0,"e":-56.523,"e_rel":-0.274},{"full_name":"Nb3C2H2_ABC_HM","name":"Nb3C2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.113,"d":7.18,"VBM_PBE":-1.918,"CBM_PBE":-1.918,"Eg_PBE":0.0,"VBM_PBE0":-1.796,"CBM_PBE0":-1.796,"Eg_PBE0":0.0,"IsGap":0,"e":-57.557,"e_rel":0.0},{"full_name":"Nb3C2H2_ABC_HMX","name":"Nb3C2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.095,"d":7.395,"VBM_PBE":-1.827,"CBM_PBE":-1.827,"Eg_PBE":0.0,"VBM_PBE0":-1.685,"CBM_PBE0":-1.685,"Eg_PBE0":0.0,"IsGap":0,"e":-57.387,"e_rel":0.17},{"full_name":"Nb3C2H2_ABC_HX","name":"Nb3C2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.083,"d":7.552,"VBM_PBE":-1.723,"CBM_PBE":-1.723,"Eg_PBE":0.0,"VBM_PBE0":-1.573,"CBM_PBE0":-1.573,"Eg_PBE0":0.0,"IsGap":0,"e":-57.274,"e_rel":0.283},{"full_name":"Nb3C2H2_ABA_H","name":"Nb3C2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.031,"d":7.78,"VBM_PBE":-2.409,"CBM_PBE":-2.409,"Eg_PBE":0.0,"VBM_PBE0":-2.277,"CBM_PBE0":-2.277,"Eg_PBE0":0.0,"IsGap":0,"e":-56.24,"e_rel":1.317},{"full_name":"Nb3C2H2_ABA_HMX","name":"Nb3C2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.025,"d":7.883,"VBM_PBE":-2.123,"CBM_PBE":-2.123,"Eg_PBE":0.0,"VBM_PBE0":-2.125,"CBM_PBE0":-2.125,"Eg_PBE0":0.0,"IsGap":0,"e":-56.217,"e_rel":1.341},{"full_name":"Nb3C2H2_ABA_HX","name":"Nb3C2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.021,"d":7.99,"VBM_PBE":-1.896,"CBM_PBE":-1.896,"Eg_PBE":0.0,"VBM_PBE0":-2.028,"CBM_PBE0":-2.028,"Eg_PBE0":0.0,"IsGap":0,"e":-56.142,"e_rel":1.416},{"full_name":"Sc3C2H2_ABC_HM","name":"Sc3C2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.266,"d":7.418,"VBM_PBE":-2.944,"CBM_PBE":-2.944,"Eg_PBE":0.0,"VBM_PBE0":-3.111,"CBM_PBE0":-3.111,"Eg_PBE0":0.0,"IsGap":0,"e":-46.893,"e_rel":0.0},{"full_name":"Sc3C2H2_ABC_HMX","name":"Sc3C2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.236,"d":7.641,"VBM_PBE":-3.176,"CBM_PBE":-3.176,"Eg_PBE":0.0,"VBM_PBE0":-3.306,"CBM_PBE0":-3.306,"Eg_PBE0":0.0,"IsGap":0,"e":-46.458,"e_rel":0.435},{"full_name":"Sc3C2H2_ABC_HX","name":"Sc3C2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.213,"d":7.806,"VBM_PBE":-3.35,"CBM_PBE":-3.35,"Eg_PBE":0.0,"VBM_PBE0":-3.543,"CBM_PBE0":-3.543,"Eg_PBE0":0.0,"IsGap":0,"e":-46.055,"e_rel":0.838},{"full_name":"Sc3C2H2_ABA_H","name":"Sc3C2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.242,"d":7.782,"VBM_PBE":-2.409,"CBM_PBE":-2.409,"Eg_PBE":0.0,"VBM_PBE0":-2.287,"CBM_PBE0":-2.287,"Eg_PBE0":0.0,"IsGap":0,"e":-45.096,"e_rel":1.797},{"full_name":"Sc3C2H2_ABA_HMX","name":"Sc3C2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.204,"d":8.009,"VBM_PBE":-2.734,"CBM_PBE":-2.734,"Eg_PBE":0.0,"VBM_PBE0":-2.582,"CBM_PBE0":-2.582,"Eg_PBE0":0.0,"IsGap":0,"e":-44.669,"e_rel":2.224},{"full_name":"Sc3C2H2_ABA_HX","name":"Sc3C2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.268,"d":7.764,"VBM_PBE":-2.751,"CBM_PBE":-2.751,"Eg_PBE":0.0,"VBM_PBE0":-3.289,"CBM_PBE0":-1.958,"Eg_PBE0":1.331,"IsGap":1,"e":-44.195,"e_rel":2.699},{"full_name":"Ta3C2H2_ABC_HM","name":"Ta3C2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.091,"d":7.132,"VBM_PBE":-1.46,"CBM_PBE":-1.46,"Eg_PBE":0.0,"VBM_PBE0":-1.351,"CBM_PBE0":-1.351,"Eg_PBE0":0.0,"IsGap":0,"e":-62.965,"e_rel":0.0},{"full_name":"Ta3C2H2_ABC_HMX","name":"Ta3C2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.073,"d":7.379,"VBM_PBE":-1.349,"CBM_PBE":-1.349,"Eg_PBE":0.0,"VBM_PBE0":-1.199,"CBM_PBE0":-1.199,"Eg_PBE0":0.0,"IsGap":0,"e":-62.809,"e_rel":0.156},{"full_name":"Ta3C2H2_ABC_HX","name":"Ta3C2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.06,"d":7.555,"VBM_PBE":-1.201,"CBM_PBE":-1.201,"Eg_PBE":0.0,"VBM_PBE0":-1.037,"CBM_PBE0":-1.037,"Eg_PBE0":0.0,"IsGap":0,"e":-62.697,"e_rel":0.268},{"full_name":"Ta3C2H2_ABA_H","name":"Ta3C2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.012,"d":7.75,"VBM_PBE":-2.107,"CBM_PBE":-2.107,"Eg_PBE":0.0,"VBM_PBE0":-2.039,"CBM_PBE0":-2.039,"Eg_PBE0":0.0,"IsGap":0,"e":-61.814,"e_rel":1.151},{"full_name":"Ta3C2H2_ABA_HMX","name":"Ta3C2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.007,"d":7.862,"VBM_PBE":-1.834,"CBM_PBE":-1.834,"Eg_PBE":0.0,"VBM_PBE0":-1.915,"CBM_PBE0":-1.915,"Eg_PBE0":0.0,"IsGap":0,"e":-61.826,"e_rel":1.139},{"full_name":"Ta3C2H2_ABA_HX","name":"Ta3C2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.004,"d":7.975,"VBM_PBE":-1.622,"CBM_PBE":-1.622,"Eg_PBE":0.0,"VBM_PBE0":-1.715,"CBM_PBE0":-1.715,"Eg_PBE0":0.0,"IsGap":0,"e":-61.808,"e_rel":1.157},{"full_name":"Ti3C2H2_ABC_HM","name":"Ti3C2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.066,"d":6.723,"VBM_PBE":-1.862,"CBM_PBE":-1.862,"Eg_PBE":0.0,"VBM_PBE0":-1.55,"CBM_PBE0":-1.55,"Eg_PBE0":0.0,"IsGap":0,"e":-53.29,"e_rel":0.0},{"full_name":"Ti3C2H2_ABC_HMX","name":"Ti3C2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.042,"d":6.934,"VBM_PBE":-2.031,"CBM_PBE":-2.031,"Eg_PBE":0.0,"VBM_PBE0":-1.803,"CBM_PBE0":-1.803,"Eg_PBE0":0.0,"IsGap":0,"e":-52.911,"e_rel":0.379},{"full_name":"Ti3C2H2_ABC_HX","name":"Ti3C2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.014,"d":7.146,"VBM_PBE":-2.365,"CBM_PBE":-2.365,"Eg_PBE":0.0,"VBM_PBE0":-2.302,"CBM_PBE0":-2.302,"Eg_PBE0":0.0,"IsGap":0,"e":-52.543,"e_rel":0.747},{"full_name":"Ti3C2H2_ABA_H","name":"Ti3C2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.047,"d":7.152,"VBM_PBE":-1.814,"CBM_PBE":-1.784,"Eg_PBE":0.03,"VBM_PBE0":-1.738,"CBM_PBE0":-1.098,"Eg_PBE0":0.64,"IsGap":1,"e":-50.804,"e_rel":2.486},{"full_name":"Ti3C2H2_ABA_HMX","name":"Ti3C2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.011,"d":7.401,"VBM_PBE":-2.096,"CBM_PBE":-2.096,"Eg_PBE":0.0,"VBM_PBE0":-2.37,"CBM_PBE0":-1.576,"Eg_PBE0":0.794,"IsGap":1,"e":-50.446,"e_rel":2.844},{"full_name":"Ti3C2H2_ABA_HX","name":"Ti3C2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.977,"d":7.609,"VBM_PBE":-2.613,"CBM_PBE":-2.478,"Eg_PBE":0.135,"VBM_PBE0":-2.608,"CBM_PBE0":-2.608,"Eg_PBE0":0.0,"IsGap":0,"e":-50.127,"e_rel":3.163},{"full_name":"V3C2H2_ABC_HM","name":"V3C2H2","n":2,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.866,"d":6.685,"VBM_PBE":-2.18,"CBM_PBE":-2.18,"Eg_PBE":0.0,"VBM_PBE0":-2.062,"CBM_PBE0":-2.062,"Eg_PBE0":0.0,"IsGap":0,"e":-54.456,"e_rel":0.0},{"full_name":"V3C2H2_ABC_HMX","name":"V3C2H2","n":2,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.848,"d":6.881,"VBM_PBE":-2.17,"CBM_PBE":-2.17,"Eg_PBE":0.0,"VBM_PBE0":-2.065,"CBM_PBE0":-2.065,"Eg_PBE0":0.0,"IsGap":0,"e":-54.25,"e_rel":0.207},{"full_name":"V3C2H2_ABC_HX","name":"V3C2H2","n":2,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.833,"d":7.032,"VBM_PBE":-2.147,"CBM_PBE":-2.147,"Eg_PBE":0.0,"VBM_PBE0":-2.09,"CBM_PBE0":-2.09,"Eg_PBE0":0.0,"IsGap":0,"e":-54.074,"e_rel":0.383},{"full_name":"V3C2H2_ABA_H","name":"V3C2H2","n":2,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.787,"d":7.217,"VBM_PBE":-2.446,"CBM_PBE":-2.446,"Eg_PBE":0.0,"VBM_PBE0":-2.113,"CBM_PBE0":-2.113,"Eg_PBE0":0.0,"IsGap":0,"e":-53.339,"e_rel":1.118},{"full_name":"V3C2H2_ABA_HMX","name":"V3C2H2","n":2,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.78,"d":7.317,"VBM_PBE":-2.35,"CBM_PBE":-2.35,"Eg_PBE":0.0,"VBM_PBE0":-2.042,"CBM_PBE0":-2.042,"Eg_PBE0":0.0,"IsGap":0,"e":-53.237,"e_rel":1.219},{"full_name":"V3C2H2_ABA_HX","name":"V3C2H2","n":2,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.772,"d":7.434,"VBM_PBE":-2.265,"CBM_PBE":-2.265,"Eg_PBE":0.0,"VBM_PBE0":-2.169,"CBM_PBE0":-2.169,"Eg_PBE0":0.0,"IsGap":0,"e":-53.113,"e_rel":1.343},{"full_name":"W3C2H2_ABC_HM","name":"W3C2H2","n":2,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.055,"d":7.08,"VBM_PBE":-1.805,"CBM_PBE":-1.805,"Eg_PBE":0.0,"VBM_PBE0":-1.949,"CBM_PBE0":-1.949,"Eg_PBE0":0.0,"IsGap":0,"e":-61.394,"e_rel":0.0},{"full_name":"W3C2H2_ABC_HMX","name":"W3C2H2","n":2,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.033,"d":7.255,"VBM_PBE":-1.77,"CBM_PBE":-1.77,"Eg_PBE":0.0,"VBM_PBE0":-1.935,"CBM_PBE0":-1.935,"Eg_PBE0":0.0,"IsGap":0,"e":-61.215,"e_rel":0.18},{"full_name":"W3C2H2_ABC_HX","name":"W3C2H2","n":2,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.013,"d":7.408,"VBM_PBE":-1.724,"CBM_PBE":-1.724,"Eg_PBE":0.0,"VBM_PBE0":-1.822,"CBM_PBE0":-1.822,"Eg_PBE0":0.0,"IsGap":0,"e":-60.899,"e_rel":0.496},{"full_name":"W3C2H2_ABA_H","name":"W3C2H2","n":2,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.895,"d":7.812,"VBM_PBE":-1.279,"CBM_PBE":-1.279,"Eg_PBE":0.0,"VBM_PBE0":-1.241,"CBM_PBE0":-1.241,"Eg_PBE0":0.0,"IsGap":0,"e":-62.83,"e_rel":-1.436},{"full_name":"W3C2H2_ABA_HMX","name":"W3C2H2","n":2,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.894,"d":7.852,"VBM_PBE":-1.214,"CBM_PBE":-1.214,"Eg_PBE":0.0,"VBM_PBE0":-1.192,"CBM_PBE0":-1.192,"Eg_PBE0":0.0,"IsGap":0,"e":-62.669,"e_rel":-1.275},{"full_name":"W3C2H2_ABA_HX","name":"W3C2H2","n":2,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.892,"d":7.884,"VBM_PBE":-1.11,"CBM_PBE":-1.11,"Eg_PBE":0.0,"VBM_PBE0":-1.258,"CBM_PBE0":-1.258,"Eg_PBE0":0.0,"IsGap":0,"e":-62.469,"e_rel":-1.075},{"full_name":"Y3C2H2_ABC_HM","name":"Y3C2H2","n":2,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.569,"d":7.986,"VBM_PBE":-2.54,"CBM_PBE":-2.54,"Eg_PBE":0.0,"VBM_PBE0":-2.715,"CBM_PBE0":-2.715,"Eg_PBE0":0.0,"IsGap":0,"e":-46.442,"e_rel":0.0},{"full_name":"Y3C2H2_ABC_HMX","name":"Y3C2H2","n":2,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.532,"d":8.198,"VBM_PBE":-2.791,"CBM_PBE":-2.791,"Eg_PBE":0.0,"VBM_PBE0":-2.922,"CBM_PBE0":-2.922,"Eg_PBE0":0.0,"IsGap":0,"e":-46.117,"e_rel":0.325},{"full_name":"Y3C2H2_ABC_HX","name":"Y3C2H2","n":2,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.5,"d":8.357,"VBM_PBE":-2.964,"CBM_PBE":-2.964,"Eg_PBE":0.0,"VBM_PBE0":-3.18,"CBM_PBE0":-3.18,"Eg_PBE0":0.0,"IsGap":0,"e":-45.83,"e_rel":0.612},{"full_name":"Y3C2H2_ABA_H","name":"Y3C2H2","n":2,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.53,"d":8.306,"VBM_PBE":-2.026,"CBM_PBE":-2.026,"Eg_PBE":0.0,"VBM_PBE0":-2.128,"CBM_PBE0":-1.76,"Eg_PBE0":0.368,"IsGap":1,"e":-44.675,"e_rel":1.767},{"full_name":"Y3C2H2_ABA_HMX","name":"Y3C2H2","n":2,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.484,"d":8.589,"VBM_PBE":-2.432,"CBM_PBE":-2.432,"Eg_PBE":0.0,"VBM_PBE0":-2.321,"CBM_PBE0":-2.321,"Eg_PBE0":0.0,"IsGap":0,"e":-44.345,"e_rel":2.097},{"full_name":"Y3C2H2_ABA_HX","name":"Y3C2H2","n":2,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.439,"d":8.784,"VBM_PBE":-2.728,"CBM_PBE":-2.728,"Eg_PBE":0.0,"VBM_PBE0":-2.582,"CBM_PBE0":-2.582,"Eg_PBE0":0.0,"IsGap":0,"e":-44.088,"e_rel":2.354},{"full_name":"Zr3C2H2_ABC_HM","name":"Zr3C2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.342,"d":7.25,"VBM_PBE":-1.629,"CBM_PBE":-1.629,"Eg_PBE":0.0,"VBM_PBE0":-1.37,"CBM_PBE0":-1.37,"Eg_PBE0":0.0,"IsGap":0,"e":-55.238,"e_rel":0.0},{"full_name":"Zr3C2H2_ABC_HMX","name":"Zr3C2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.312,"d":7.492,"VBM_PBE":-1.789,"CBM_PBE":-1.789,"Eg_PBE":0.0,"VBM_PBE0":-1.475,"CBM_PBE0":-1.475,"Eg_PBE0":0.0,"IsGap":0,"e":-54.932,"e_rel":0.306},{"full_name":"Zr3C2H2_ABC_HX","name":"Zr3C2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.283,"d":7.72,"VBM_PBE":-2.131,"CBM_PBE":-2.131,"Eg_PBE":0.0,"VBM_PBE0":-2.066,"CBM_PBE0":-2.066,"Eg_PBE0":0.0,"IsGap":0,"e":-54.65,"e_rel":0.588},{"full_name":"Zr3C2H2_ABA_H","name":"Zr3C2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.304,"d":7.772,"VBM_PBE":-1.646,"CBM_PBE":-1.55,"Eg_PBE":0.096,"VBM_PBE0":-1.624,"CBM_PBE0":-0.916,"Eg_PBE0":0.708,"IsGap":1,"e":-52.434,"e_rel":2.804},{"full_name":"Zr3C2H2_ABA_HMX","name":"Zr3C2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.264,"d":8.011,"VBM_PBE":-1.946,"CBM_PBE":-1.876,"Eg_PBE":0.07,"VBM_PBE0":-2.126,"CBM_PBE0":-1.286,"Eg_PBE0":0.84,"IsGap":1,"e":-52.23,"e_rel":3.008},{"full_name":"Zr3C2H2_ABA_HX","name":"Zr3C2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.23,"d":8.185,"VBM_PBE":-2.404,"CBM_PBE":-2.302,"Eg_PBE":0.102,"VBM_PBE0":-3.211,"CBM_PBE0":-1.83,"Eg_PBE0":1.381,"IsGap":1,"e":-52.092,"e_rel":3.147},{"full_name":"Cr3N2H2_ABC_HM","name":"Cr3N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.886,"d":6.605,"VBM_PBE":-2.17,"CBM_PBE":-2.17,"Eg_PBE":0.0,"VBM_PBE0":-1.445,"CBM_PBE0":-1.445,"Eg_PBE0":0.0,"IsGap":0,"e":-53.344,"e_rel":0.0},{"full_name":"Cr3N2H2_ABC_HMX","name":"Cr3N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.744,"d":7.058,"VBM_PBE":-2.484,"CBM_PBE":-2.484,"Eg_PBE":0.0,"VBM_PBE0":-1.824,"CBM_PBE0":-1.824,"Eg_PBE0":0.0,"IsGap":0,"e":-53.033,"e_rel":0.311},{"full_name":"Cr3N2H2_ABC_HX","name":"Cr3N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.73,"d":7.188,"VBM_PBE":-2.527,"CBM_PBE":-2.527,"Eg_PBE":0.0,"VBM_PBE0":-2.341,"CBM_PBE0":-2.341,"Eg_PBE0":0.0,"IsGap":0,"e":-52.761,"e_rel":0.582},{"full_name":"Cr3N2H2_ABA_H","name":"Cr3N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.65,"d":7.184,"VBM_PBE":-1.926,"CBM_PBE":-1.926,"Eg_PBE":0.0,"VBM_PBE0":-1.951,"CBM_PBE0":-1.951,"Eg_PBE0":0.0,"IsGap":0,"e":-53.85,"e_rel":-0.506},{"full_name":"Cr3N2H2_ABA_HMX","name":"Cr3N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.65,"d":7.264,"VBM_PBE":-1.965,"CBM_PBE":-1.965,"Eg_PBE":0.0,"VBM_PBE0":-2.292,"CBM_PBE0":-2.292,"Eg_PBE0":0.0,"IsGap":0,"e":-53.625,"e_rel":-0.281},{"full_name":"Cr3N2H2_ABA_HX","name":"Cr3N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.649,"d":7.357,"VBM_PBE":-2.021,"CBM_PBE":-2.021,"Eg_PBE":0.0,"VBM_PBE0":-2.634,"CBM_PBE0":-2.634,"Eg_PBE0":0.0,"IsGap":0,"e":-53.394,"e_rel":-0.051},{"full_name":"Hf3N2H2_ABC_HM","name":"Hf3N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.139,"d":7.33,"VBM_PBE":-1.268,"CBM_PBE":-1.192,"Eg_PBE":0.076,"VBM_PBE0":-1.506,"CBM_PBE0":-0.882,"Eg_PBE0":0.624,"IsGap":1,"e":-60.801,"e_rel":0.0},{"full_name":"Hf3N2H2_ABC_HMX","name":"Hf3N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.13,"d":7.512,"VBM_PBE":-1.242,"CBM_PBE":-1.036,"Eg_PBE":0.206,"VBM_PBE0":-1.48,"CBM_PBE0":-0.664,"Eg_PBE0":0.816,"IsGap":1,"e":-60.665,"e_rel":0.136},{"full_name":"Hf3N2H2_ABC_HX","name":"Hf3N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.121,"d":7.687,"VBM_PBE":-1.194,"CBM_PBE":-0.968,"Eg_PBE":0.226,"VBM_PBE0":-1.436,"CBM_PBE0":-0.438,"Eg_PBE0":0.998,"IsGap":1,"e":-60.543,"e_rel":0.258},{"full_name":"Hf3N2H2_ABA_H","name":"Hf3N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.077,"d":7.896,"VBM_PBE":-1.568,"CBM_PBE":-1.568,"Eg_PBE":0.0,"VBM_PBE0":-1.509,"CBM_PBE0":-1.509,"Eg_PBE0":0.0,"IsGap":0,"e":-59.061,"e_rel":1.74},{"full_name":"Hf3N2H2_ABA_HMX","name":"Hf3N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.074,"d":7.998,"VBM_PBE":-1.511,"CBM_PBE":-1.511,"Eg_PBE":0.0,"VBM_PBE0":-1.311,"CBM_PBE0":-1.311,"Eg_PBE0":0.0,"IsGap":0,"e":-58.986,"e_rel":1.815},{"full_name":"Hf3N2H2_ABA_HX","name":"Hf3N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.068,"d":8.135,"VBM_PBE":-1.374,"CBM_PBE":-1.374,"Eg_PBE":0.0,"VBM_PBE0":-1.012,"CBM_PBE0":-1.012,"Eg_PBE0":0.0,"IsGap":0,"e":-58.909,"e_rel":1.892},{"full_name":"Mo3N2H2_ABC_HM","name":"Mo3N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.8,"d":8.164,"VBM_PBE":-1.414,"CBM_PBE":-1.414,"Eg_PBE":0.0,"VBM_PBE0":-1.646,"CBM_PBE0":-1.646,"Eg_PBE0":0.0,"IsGap":0,"e":-55.448,"e_rel":0.0},{"full_name":"Mo3N2H2_ABC_HMX","name":"Mo3N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.8,"d":8.209,"VBM_PBE":-1.413,"CBM_PBE":-1.413,"Eg_PBE":0.0,"VBM_PBE0":-1.616,"CBM_PBE0":-1.616,"Eg_PBE0":0.0,"IsGap":0,"e":-55.211,"e_rel":0.237},{"full_name":"Mo3N2H2_ABC_HX","name":"Mo3N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.8,"d":8.245,"VBM_PBE":-1.44,"CBM_PBE":-1.44,"Eg_PBE":0.0,"VBM_PBE0":-1.641,"CBM_PBE0":-1.641,"Eg_PBE0":0.0,"IsGap":0,"e":-54.948,"e_rel":0.501},{"full_name":"Mo3N2H2_ABA_H","name":"Mo3N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.836,"d":7.964,"VBM_PBE":-1.431,"CBM_PBE":-1.431,"Eg_PBE":0.0,"VBM_PBE0":-1.526,"CBM_PBE0":-1.526,"Eg_PBE0":0.0,"IsGap":0,"e":-56.562,"e_rel":-1.113},{"full_name":"Mo3N2H2_ABA_HMX","name":"Mo3N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.833,"d":8.016,"VBM_PBE":-1.515,"CBM_PBE":-1.515,"Eg_PBE":0.0,"VBM_PBE0":-1.646,"CBM_PBE0":-1.646,"Eg_PBE0":0.0,"IsGap":0,"e":-56.219,"e_rel":-0.77},{"full_name":"Mo3N2H2_ABA_HX","name":"Mo3N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.828,"d":8.079,"VBM_PBE":-1.562,"CBM_PBE":-1.562,"Eg_PBE":0.0,"VBM_PBE0":-1.754,"CBM_PBE0":-1.754,"Eg_PBE0":0.0,"IsGap":0,"e":-55.883,"e_rel":-0.434},{"full_name":"Nb3N2H2_ABC_HM","name":"Nb3N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.092,"d":7.186,"VBM_PBE":-1.77,"CBM_PBE":-1.77,"Eg_PBE":0.0,"VBM_PBE0":-1.865,"CBM_PBE0":-1.865,"Eg_PBE0":0.0,"IsGap":0,"e":-56.904,"e_rel":0.0},{"full_name":"Nb3N2H2_ABC_HMX","name":"Nb3N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.987,"d":7.801,"VBM_PBE":-1.43,"CBM_PBE":-1.43,"Eg_PBE":0.0,"VBM_PBE0":-1.264,"CBM_PBE0":-1.264,"Eg_PBE0":0.0,"IsGap":0,"e":-56.632,"e_rel":0.272},{"full_name":"Nb3N2H2_ABC_HX","name":"Nb3N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.98,"d":7.921,"VBM_PBE":-1.499,"CBM_PBE":-1.499,"Eg_PBE":0.0,"VBM_PBE0":-1.293,"CBM_PBE0":-1.293,"Eg_PBE0":0.0,"IsGap":0,"e":-56.379,"e_rel":0.525},{"full_name":"Nb3N2H2_ABA_H","name":"Nb3N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.939,"d":8.013,"VBM_PBE":-1.482,"CBM_PBE":-1.482,"Eg_PBE":0.0,"VBM_PBE0":-1.493,"CBM_PBE0":-1.493,"Eg_PBE0":0.0,"IsGap":0,"e":-57.568,"e_rel":-0.664},{"full_name":"Nb3N2H2_ABA_HMX","name":"Nb3N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.943,"d":8.065,"VBM_PBE":-1.402,"CBM_PBE":-1.402,"Eg_PBE":0.0,"VBM_PBE0":-1.393,"CBM_PBE0":-1.393,"Eg_PBE0":0.0,"IsGap":0,"e":-57.293,"e_rel":-0.389},{"full_name":"Nb3N2H2_ABA_HX","name":"Nb3N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.948,"d":8.111,"VBM_PBE":-1.325,"CBM_PBE":-1.325,"Eg_PBE":0.0,"VBM_PBE0":-1.268,"CBM_PBE0":-1.268,"Eg_PBE0":0.0,"IsGap":0,"e":-57.011,"e_rel":-0.107},{"full_name":"Sc3N2H2_ABC_HM","name":"Sc3N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.19,"d":7.127,"VBM_PBE":-1.559,"CBM_PBE":-1.559,"Eg_PBE":0.0,"VBM_PBE0":-1.143,"CBM_PBE0":-1.143,"Eg_PBE0":0.0,"IsGap":0,"e":-51.454,"e_rel":0.0},{"full_name":"Sc3N2H2_ABC_HMX","name":"Sc3N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.162,"d":7.342,"VBM_PBE":-1.916,"CBM_PBE":-1.916,"Eg_PBE":0.0,"VBM_PBE0":-1.559,"CBM_PBE0":-1.559,"Eg_PBE0":0.0,"IsGap":0,"e":-51.0,"e_rel":0.454},{"full_name":"Sc3N2H2_ABC_HX","name":"Sc3N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.135,"d":7.551,"VBM_PBE":-2.256,"CBM_PBE":-2.256,"Eg_PBE":0.0,"VBM_PBE0":-1.869,"CBM_PBE0":-1.869,"Eg_PBE0":0.0,"IsGap":0,"e":-50.546,"e_rel":0.908},{"full_name":"Sc3N2H2_ABA_H","name":"Sc3N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.152,"d":7.542,"VBM_PBE":-1.431,"CBM_PBE":-1.431,"Eg_PBE":0.0,"VBM_PBE0":-0.612,"CBM_PBE0":-0.612,"Eg_PBE0":0.0,"IsGap":0,"e":-49.442,"e_rel":2.012},{"full_name":"Sc3N2H2_ABA_HMX","name":"Sc3N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.122,"d":7.745,"VBM_PBE":-1.765,"CBM_PBE":-1.765,"Eg_PBE":0.0,"VBM_PBE0":-1.84,"CBM_PBE0":-0.828,"Eg_PBE0":1.012,"IsGap":1,"e":-49.037,"e_rel":2.418},{"full_name":"Sc3N2H2_ABA_HX","name":"Sc3N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.093,"d":7.92,"VBM_PBE":-2.123,"CBM_PBE":-2.123,"Eg_PBE":0.0,"VBM_PBE0":-2.254,"CBM_PBE0":-1.636,"Eg_PBE0":0.618,"IsGap":1,"e":-48.652,"e_rel":2.802},{"full_name":"Ta3N2H2_ABC_HM","name":"Ta3N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.952,"d":7.744,"VBM_PBE":-1.209,"CBM_PBE":-1.209,"Eg_PBE":0.0,"VBM_PBE0":-1.059,"CBM_PBE0":-1.059,"Eg_PBE0":0.0,"IsGap":0,"e":-61.793,"e_rel":0.0},{"full_name":"Ta3N2H2_ABC_HMX","name":"Ta3N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.96,"d":7.781,"VBM_PBE":-1.165,"CBM_PBE":-1.165,"Eg_PBE":0.0,"VBM_PBE0":-0.986,"CBM_PBE0":-0.986,"Eg_PBE0":0.0,"IsGap":0,"e":-61.67,"e_rel":0.123},{"full_name":"Ta3N2H2_ABC_HX","name":"Ta3N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.956,"d":7.89,"VBM_PBE":-1.093,"CBM_PBE":-1.093,"Eg_PBE":0.0,"VBM_PBE0":-0.899,"CBM_PBE0":-0.899,"Eg_PBE0":0.0,"IsGap":0,"e":-61.512,"e_rel":0.281},{"full_name":"Ta3N2H2_ABA_H","name":"Ta3N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.912,"d":8.044,"VBM_PBE":-1.073,"CBM_PBE":-1.073,"Eg_PBE":0.0,"VBM_PBE0":-1.047,"CBM_PBE0":-1.047,"Eg_PBE0":0.0,"IsGap":0,"e":-62.782,"e_rel":-0.99},{"full_name":"Ta3N2H2_ABA_HMX","name":"Ta3N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.922,"d":8.05,"VBM_PBE":-0.993,"CBM_PBE":-0.993,"Eg_PBE":0.0,"VBM_PBE0":-0.937,"CBM_PBE0":-0.937,"Eg_PBE0":0.0,"IsGap":0,"e":-62.623,"e_rel":-0.83},{"full_name":"Ta3N2H2_ABA_HX","name":"Ta3N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.932,"d":8.055,"VBM_PBE":-0.92,"CBM_PBE":-0.92,"Eg_PBE":0.0,"VBM_PBE0":-0.865,"CBM_PBE0":-0.865,"Eg_PBE0":0.0,"IsGap":0,"e":-62.467,"e_rel":-0.675},{"full_name":"Ti3N2H2_ABC_HM","name":"Ti3N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.945,"d":6.888,"VBM_PBE":-1.869,"CBM_PBE":-1.869,"Eg_PBE":0.0,"VBM_PBE0":-1.956,"CBM_PBE0":-1.328,"Eg_PBE0":0.628,"IsGap":1,"e":-54.833,"e_rel":0.0},{"full_name":"Ti3N2H2_ABC_HMX","name":"Ti3N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.928,"d":7.065,"VBM_PBE":-1.875,"CBM_PBE":-1.875,"Eg_PBE":0.0,"VBM_PBE0":-2.004,"CBM_PBE0":-1.35,"Eg_PBE0":0.654,"IsGap":1,"e":-54.589,"e_rel":0.243},{"full_name":"Ti3N2H2_ABC_HX","name":"Ti3N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.915,"d":7.226,"VBM_PBE":-1.873,"CBM_PBE":-1.873,"Eg_PBE":0.0,"VBM_PBE0":-2.028,"CBM_PBE0":-1.372,"Eg_PBE0":0.656,"IsGap":1,"e":-54.362,"e_rel":0.471},{"full_name":"Ti3N2H2_ABA_H","name":"Ti3N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.894,"d":7.34,"VBM_PBE":-1.768,"CBM_PBE":-1.768,"Eg_PBE":0.0,"VBM_PBE0":-1.263,"CBM_PBE0":-1.263,"Eg_PBE0":0.0,"IsGap":0,"e":-53.416,"e_rel":1.417},{"full_name":"Ti3N2H2_ABA_HMX","name":"Ti3N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.88,"d":7.491,"VBM_PBE":-1.786,"CBM_PBE":-1.786,"Eg_PBE":0.0,"VBM_PBE0":-1.532,"CBM_PBE0":-1.022,"Eg_PBE0":0.51,"IsGap":1,"e":-53.227,"e_rel":1.606},{"full_name":"Ti3N2H2_ABA_HX","name":"Ti3N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.87,"d":7.623,"VBM_PBE":-1.72,"CBM_PBE":-1.72,"Eg_PBE":0.0,"VBM_PBE0":-1.372,"CBM_PBE0":-0.988,"Eg_PBE0":0.384,"IsGap":1,"e":-53.056,"e_rel":1.776},{"full_name":"V3N2H2_ABC_HM","name":"V3N2H2","n":2,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.85,"d":6.703,"VBM_PBE":-2.054,"CBM_PBE":-2.054,"Eg_PBE":0.0,"VBM_PBE0":-2.19,"CBM_PBE0":-2.19,"Eg_PBE0":0.0,"IsGap":0,"e":-54.673,"e_rel":0.0},{"full_name":"V3N2H2_ABC_HMX","name":"V3N2H2","n":2,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.835,"d":6.875,"VBM_PBE":-2.087,"CBM_PBE":-2.087,"Eg_PBE":0.0,"VBM_PBE0":-2.532,"CBM_PBE0":-2.532,"Eg_PBE0":0.0,"IsGap":0,"e":-54.377,"e_rel":0.297},{"full_name":"V3N2H2_ABC_HX","name":"V3N2H2","n":2,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.749,"d":7.302,"VBM_PBE":-1.699,"CBM_PBE":-1.699,"Eg_PBE":0.0,"VBM_PBE0":-2.691,"CBM_PBE0":-1.946,"Eg_PBE0":0.745,"IsGap":1,"e":-54.018,"e_rel":0.656},{"full_name":"V3N2H2_ABA_H","name":"V3N2H2","n":2,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.707,"d":7.31,"VBM_PBE":-1.604,"CBM_PBE":-1.604,"Eg_PBE":0.0,"VBM_PBE0":-1.718,"CBM_PBE0":-1.718,"Eg_PBE0":0.0,"IsGap":0,"e":-55.162,"e_rel":-0.488},{"full_name":"V3N2H2_ABA_HMX","name":"V3N2H2","n":2,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.706,"d":7.393,"VBM_PBE":-1.546,"CBM_PBE":-1.546,"Eg_PBE":0.0,"VBM_PBE0":-1.634,"CBM_PBE0":-1.634,"Eg_PBE0":0.0,"IsGap":0,"e":-54.924,"e_rel":-0.251},{"full_name":"V3N2H2_ABA_HX","name":"V3N2H2","n":2,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.703,"d":7.485,"VBM_PBE":-1.494,"CBM_PBE":-1.494,"Eg_PBE":0.0,"VBM_PBE0":-1.506,"CBM_PBE0":-1.506,"Eg_PBE0":0.0,"IsGap":0,"e":-54.681,"e_rel":-0.007},{"full_name":"W3N2H2_ABC_HM","name":"W3N2H2","n":2,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.798,"d":8.313,"VBM_PBE":-1.332,"CBM_PBE":-1.332,"Eg_PBE":0.0,"VBM_PBE0":-1.593,"CBM_PBE0":-1.593,"Eg_PBE0":0.0,"IsGap":0,"e":-60.431,"e_rel":0.0},{"full_name":"W3N2H2_ABC_HMX","name":"W3N2H2","n":2,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.798,"d":8.332,"VBM_PBE":-1.368,"CBM_PBE":-1.368,"Eg_PBE":0.0,"VBM_PBE0":-1.569,"CBM_PBE0":-1.569,"Eg_PBE0":0.0,"IsGap":0,"e":-60.267,"e_rel":0.164},{"full_name":"W3N2H2_ABC_HX","name":"W3N2H2","n":2,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.801,"d":8.345,"VBM_PBE":-1.442,"CBM_PBE":-1.442,"Eg_PBE":0.0,"VBM_PBE0":-1.632,"CBM_PBE0":-1.632,"Eg_PBE0":0.0,"IsGap":0,"e":-60.075,"e_rel":0.356},{"full_name":"W3N2H2_ABA_H","name":"W3N2H2","n":2,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.833,"d":8.092,"VBM_PBE":-1.324,"CBM_PBE":-1.324,"Eg_PBE":0.0,"VBM_PBE0":-1.519,"CBM_PBE0":-1.519,"Eg_PBE0":0.0,"IsGap":0,"e":-61.724,"e_rel":-1.294},{"full_name":"W3N2H2_ABA_HMX","name":"W3N2H2","n":2,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.835,"d":8.099,"VBM_PBE":-1.47,"CBM_PBE":-1.47,"Eg_PBE":0.0,"VBM_PBE0":-1.628,"CBM_PBE0":-1.628,"Eg_PBE0":0.0,"IsGap":0,"e":-61.459,"e_rel":-1.028},{"full_name":"W3N2H2_ABA_HX","name":"W3N2H2","n":2,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.84,"d":8.095,"VBM_PBE":-1.584,"CBM_PBE":-1.584,"Eg_PBE":0.0,"VBM_PBE0":-1.703,"CBM_PBE0":-1.703,"Eg_PBE0":0.0,"IsGap":0,"e":-61.188,"e_rel":-0.758},{"full_name":"Y3N2H2_ABC_HM","name":"Y3N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.478,"d":7.687,"VBM_PBE":-1.277,"CBM_PBE":-1.277,"Eg_PBE":0.0,"VBM_PBE0":-0.971,"CBM_PBE0":-0.971,"Eg_PBE0":0.0,"IsGap":0,"e":-50.847,"e_rel":0.0},{"full_name":"Y3N2H2_ABC_HMX","name":"Y3N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.448,"d":7.911,"VBM_PBE":-1.611,"CBM_PBE":-1.611,"Eg_PBE":0.0,"VBM_PBE0":-1.37,"CBM_PBE0":-1.37,"Eg_PBE0":0.0,"IsGap":0,"e":-50.485,"e_rel":0.363},{"full_name":"Y3N2H2_ABC_HX","name":"Y3N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.415,"d":8.114,"VBM_PBE":-1.909,"CBM_PBE":-1.909,"Eg_PBE":0.0,"VBM_PBE0":-1.597,"CBM_PBE0":-1.597,"Eg_PBE0":0.0,"IsGap":0,"e":-50.133,"e_rel":0.714},{"full_name":"Y3N2H2_ABA_H","name":"Y3N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.424,"d":8.156,"VBM_PBE":-1.168,"CBM_PBE":-1.168,"Eg_PBE":0.0,"VBM_PBE0":-0.607,"CBM_PBE0":-0.607,"Eg_PBE0":0.0,"IsGap":0,"e":-48.775,"e_rel":2.072},{"full_name":"Y3N2H2_ABA_HMX","name":"Y3N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.387,"d":8.354,"VBM_PBE":-1.467,"CBM_PBE":-1.467,"Eg_PBE":0.0,"VBM_PBE0":-1.474,"CBM_PBE0":-0.844,"Eg_PBE0":0.63,"IsGap":1,"e":-48.506,"e_rel":2.341},{"full_name":"Y3N2H2_ABA_HX","name":"Y3N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.351,"d":8.507,"VBM_PBE":-1.757,"CBM_PBE":-1.757,"Eg_PBE":0.0,"VBM_PBE0":-1.838,"CBM_PBE0":-1.216,"Eg_PBE0":0.622,"IsGap":1,"e":-48.271,"e_rel":2.576},{"full_name":"Zr3N2H2_ABC_HM","name":"Zr3N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.207,"d":7.422,"VBM_PBE":-1.59,"CBM_PBE":-1.59,"Eg_PBE":0.0,"VBM_PBE0":-1.576,"CBM_PBE0":-1.15,"Eg_PBE0":0.426,"IsGap":1,"e":-56.519,"e_rel":0.0},{"full_name":"Zr3N2H2_ABC_HMX","name":"Zr3N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.193,"d":7.609,"VBM_PBE":-1.499,"CBM_PBE":-1.499,"Eg_PBE":0.0,"VBM_PBE0":-1.58,"CBM_PBE0":-1.008,"Eg_PBE0":0.572,"IsGap":1,"e":-56.312,"e_rel":0.207},{"full_name":"Zr3N2H2_ABC_HX","name":"Zr3N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.186,"d":7.769,"VBM_PBE":-1.413,"CBM_PBE":-1.413,"Eg_PBE":0.0,"VBM_PBE0":-1.462,"CBM_PBE0":-0.984,"Eg_PBE0":0.478,"IsGap":1,"e":-56.124,"e_rel":0.395},{"full_name":"Zr3N2H2_ABA_H","name":"Zr3N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.139,"d":7.984,"VBM_PBE":-1.848,"CBM_PBE":-1.848,"Eg_PBE":0.0,"VBM_PBE0":-1.731,"CBM_PBE0":-1.731,"Eg_PBE0":0.0,"IsGap":0,"e":-54.792,"e_rel":1.727},{"full_name":"Zr3N2H2_ABA_HMX","name":"Zr3N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.131,"d":8.095,"VBM_PBE":-1.79,"CBM_PBE":-1.79,"Eg_PBE":0.0,"VBM_PBE0":-1.467,"CBM_PBE0":-1.467,"Eg_PBE0":0.0,"IsGap":0,"e":-54.695,"e_rel":1.824},{"full_name":"Zr3N2H2_ABA_HX","name":"Zr3N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.125,"d":8.21,"VBM_PBE":-1.575,"CBM_PBE":-1.575,"Eg_PBE":0.0,"VBM_PBE0":-0.984,"CBM_PBE0":-0.984,"Eg_PBE0":0.0,"IsGap":0,"e":-54.585,"e_rel":1.934},{"full_name":"Cr3C2I2_ABC_HM","name":"Cr3C2I2","n":2,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.257,"d":8.077,"VBM_PBE":0.05,"CBM_PBE":0.05,"Eg_PBE":0.0,"VBM_PBE0":-0.153,"CBM_PBE0":-0.153,"Eg_PBE0":0.0,"IsGap":0,"e":-48.868,"e_rel":0.0},{"full_name":"Cr3C2I2_ABC_HMX","name":"Cr3C2I2","n":2,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.239,"d":8.239,"VBM_PBE":0.513,"CBM_PBE":0.513,"Eg_PBE":0.0,"VBM_PBE0":0.465,"CBM_PBE0":0.465,"Eg_PBE0":0.0,"IsGap":0,"e":-48.485,"e_rel":0.384},{"full_name":"Cr3C2I2_ABC_HX","name":"Cr3C2I2","n":2,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.233,"d":8.267,"VBM_PBE":0.491,"CBM_PBE":0.491,"Eg_PBE":0.0,"VBM_PBE0":0.715,"CBM_PBE0":0.715,"Eg_PBE0":0.0,"IsGap":0,"e":-48.135,"e_rel":0.733},{"full_name":"Cr3C2I2_ABA_H","name":"Cr3C2I2","n":2,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.221,"d":8.8,"VBM_PBE":0.131,"CBM_PBE":0.131,"Eg_PBE":0.0,"VBM_PBE0":-0.337,"CBM_PBE0":-0.337,"Eg_PBE0":0.0,"IsGap":0,"e":-46.672,"e_rel":2.197},{"full_name":"Cr3C2I2_ABA_HMX","name":"Cr3C2I2","n":2,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.201,"d":8.887,"VBM_PBE":0.217,"CBM_PBE":0.217,"Eg_PBE":0.0,"VBM_PBE0":-0.175,"CBM_PBE0":-0.175,"Eg_PBE0":0.0,"IsGap":0,"e":-46.379,"e_rel":2.489},{"full_name":"Cr3C2I2_ABA_HX","name":"Cr3C2I2","n":2,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.181,"d":8.994,"VBM_PBE":0.773,"CBM_PBE":0.773,"Eg_PBE":0.0,"VBM_PBE0":0.263,"CBM_PBE0":0.263,"Eg_PBE0":0.0,"IsGap":0,"e":-46.08,"e_rel":2.789},{"full_name":"Hf3C2I2_ABC_HM","name":"Hf3C2I2","n":2,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.507,"d":9.121,"VBM_PBE":0.688,"CBM_PBE":0.688,"Eg_PBE":0.0,"VBM_PBE0":0.604,"CBM_PBE0":0.874,"Eg_PBE0":0.27,"IsGap":1,"e":-57.255,"e_rel":0.0},{"full_name":"Hf3C2I2_ABC_HMX","name":"Hf3C2I2","n":2,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.483,"d":9.221,"VBM_PBE":0.107,"CBM_PBE":0.107,"Eg_PBE":0.0,"VBM_PBE0":0.214,"CBM_PBE0":0.418,"Eg_PBE0":0.204,"IsGap":1,"e":-57.106,"e_rel":0.149},{"full_name":"Hf3C2I2_ABC_HX","name":"Hf3C2I2","n":2,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.466,"d":9.325,"VBM_PBE":0.513,"CBM_PBE":0.513,"Eg_PBE":0.0,"VBM_PBE0":0.598,"CBM_PBE0":0.598,"Eg_PBE0":0.0,"IsGap":0,"e":-56.905,"e_rel":0.35},{"full_name":"Hf3C2I2_ABA_H","name":"Hf3C2I2","n":2,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.469,"d":9.819,"VBM_PBE":0.436,"CBM_PBE":0.436,"Eg_PBE":0.0,"VBM_PBE0":0.492,"CBM_PBE0":1.082,"Eg_PBE0":0.59,"IsGap":1,"e":-53.954,"e_rel":3.301},{"full_name":"Hf3C2I2_ABA_HMX","name":"Hf3C2I2","n":2,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.454,"d":9.868,"VBM_PBE":1.287,"CBM_PBE":1.287,"Eg_PBE":0.0,"VBM_PBE0":1.178,"CBM_PBE0":1.832,"Eg_PBE0":0.654,"IsGap":1,"e":-53.84,"e_rel":3.416},{"full_name":"Hf3C2I2_ABA_HX","name":"Hf3C2I2","n":2,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.433,"d":9.945,"VBM_PBE":0.413,"CBM_PBE":0.413,"Eg_PBE":0.0,"VBM_PBE0":-0.15,"CBM_PBE0":0.8,"Eg_PBE0":0.95,"IsGap":1,"e":-53.694,"e_rel":3.561},{"full_name":"Mo3C2I2_ABC_HM","name":"Mo3C2I2","n":2,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.412,"d":8.533,"VBM_PBE":1.321,"CBM_PBE":1.321,"Eg_PBE":0.0,"VBM_PBE0":1.753,"CBM_PBE0":1.753,"Eg_PBE0":0.0,"IsGap":0,"e":-52.431,"e_rel":0.0},{"full_name":"Mo3C2I2_ABC_HMX","name":"Mo3C2I2","n":2,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.39,"d":8.652,"VBM_PBE":1.348,"CBM_PBE":1.348,"Eg_PBE":0.0,"VBM_PBE0":1.17,"CBM_PBE0":1.452,"Eg_PBE0":0.282,"IsGap":1,"e":-52.22,"e_rel":0.211},{"full_name":"Mo3C2I2_ABC_HX","name":"Mo3C2I2","n":2,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.301,"d":9.026,"VBM_PBE":0.927,"CBM_PBE":0.927,"Eg_PBE":0.0,"VBM_PBE0":0.811,"CBM_PBE0":0.811,"Eg_PBE0":0.0,"IsGap":0,"e":-51.961,"e_rel":0.471},{"full_name":"Mo3C2I2_ABA_H","name":"Mo3C2I2","n":2,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.112,"d":9.948,"VBM_PBE":1.744,"CBM_PBE":1.744,"Eg_PBE":0.0,"VBM_PBE0":1.778,"CBM_PBE0":1.778,"Eg_PBE0":0.0,"IsGap":0,"e":-50.986,"e_rel":1.446},{"full_name":"Mo3C2I2_ABA_HMX","name":"Mo3C2I2","n":2,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.138,"d":9.817,"VBM_PBE":1.254,"CBM_PBE":1.254,"Eg_PBE":0.0,"VBM_PBE0":1.192,"CBM_PBE0":1.192,"Eg_PBE0":0.0,"IsGap":0,"e":-51.029,"e_rel":1.402},{"full_name":"Mo3C2I2_ABA_HX","name":"Mo3C2I2","n":2,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.14,"d":9.803,"VBM_PBE":1.895,"CBM_PBE":1.895,"Eg_PBE":0.0,"VBM_PBE0":1.8,"CBM_PBE0":1.8,"Eg_PBE0":0.0,"IsGap":0,"e":-50.971,"e_rel":1.46},{"full_name":"Nb3C2I2_ABC_HM","name":"Nb3C2I2","n":2,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.439,"d":8.913,"VBM_PBE":0.548,"CBM_PBE":0.548,"Eg_PBE":0.0,"VBM_PBE0":0.562,"CBM_PBE0":0.562,"Eg_PBE0":0.0,"IsGap":0,"e":-53.923,"e_rel":0.0},{"full_name":"Nb3C2I2_ABC_HMX","name":"Nb3C2I2","n":2,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.406,"d":9.033,"VBM_PBE":1.246,"CBM_PBE":1.246,"Eg_PBE":0.0,"VBM_PBE0":1.152,"CBM_PBE0":1.152,"Eg_PBE0":0.0,"IsGap":0,"e":-53.811,"e_rel":0.111},{"full_name":"Nb3C2I2_ABC_HX","name":"Nb3C2I2","n":2,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.337,"d":9.217,"VBM_PBE":0.298,"CBM_PBE":0.298,"Eg_PBE":0.0,"VBM_PBE0":0.409,"CBM_PBE0":0.409,"Eg_PBE0":0.0,"IsGap":0,"e":-53.757,"e_rel":0.166},{"full_name":"Nb3C2I2_ABA_H","name":"Nb3C2I2","n":2,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.26,"d":9.958,"VBM_PBE":-0.048,"CBM_PBE":-0.048,"Eg_PBE":0.0,"VBM_PBE0":0.115,"CBM_PBE0":0.115,"Eg_PBE0":0.0,"IsGap":0,"e":-51.315,"e_rel":2.607},{"full_name":"Nb3C2I2_ABA_HMX","name":"Nb3C2I2","n":2,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.277,"d":9.852,"VBM_PBE":0.037,"CBM_PBE":0.037,"Eg_PBE":0.0,"VBM_PBE0":0.139,"CBM_PBE0":0.139,"Eg_PBE0":0.0,"IsGap":0,"e":-51.62,"e_rel":2.303},{"full_name":"Nb3C2I2_ABA_HX","name":"Nb3C2I2","n":2,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.288,"d":9.763,"VBM_PBE":0.464,"CBM_PBE":0.464,"Eg_PBE":0.0,"VBM_PBE0":0.473,"CBM_PBE0":0.473,"Eg_PBE0":0.0,"IsGap":0,"e":-51.919,"e_rel":2.003},{"full_name":"Sc3C2I2_ABC_HM","name":"Sc3C2I2","n":2,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.484,"d":9.535,"VBM_PBE":-1.573,"CBM_PBE":-1.573,"Eg_PBE":0.0,"VBM_PBE0":-2.038,"CBM_PBE0":-2.038,"Eg_PBE0":0.0,"IsGap":0,"e":-45.054,"e_rel":0.0},{"full_name":"Sc3C2I2_ABC_HMX","name":"Sc3C2I2","n":2,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.47,"d":9.691,"VBM_PBE":-1.421,"CBM_PBE":-1.421,"Eg_PBE":0.0,"VBM_PBE0":-1.879,"CBM_PBE0":-1.879,"Eg_PBE0":0.0,"IsGap":0,"e":-44.742,"e_rel":0.312},{"full_name":"Sc3C2I2_ABC_HX","name":"Sc3C2I2","n":2,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.46,"d":9.805,"VBM_PBE":-1.213,"CBM_PBE":-1.213,"Eg_PBE":0.0,"VBM_PBE0":-1.67,"CBM_PBE0":-1.67,"Eg_PBE0":0.0,"IsGap":0,"e":-44.425,"e_rel":0.628},{"full_name":"Sc3C2I2_ABA_H","name":"Sc3C2I2","n":2,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.469,"d":9.952,"VBM_PBE":-1.279,"CBM_PBE":-1.279,"Eg_PBE":0.0,"VBM_PBE0":-1.716,"CBM_PBE0":-1.716,"Eg_PBE0":0.0,"IsGap":0,"e":-42.817,"e_rel":2.237},{"full_name":"Sc3C2I2_ABA_HMX","name":"Sc3C2I2","n":2,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.486,"d":9.913,"VBM_PBE":-0.889,"CBM_PBE":-0.889,"Eg_PBE":0.0,"VBM_PBE0":-0.864,"CBM_PBE0":-0.864,"Eg_PBE0":0.0,"IsGap":0,"e":-42.543,"e_rel":2.51},{"full_name":"Sc3C2I2_ABA_HX","name":"Sc3C2I2","n":2,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.514,"d":9.79,"VBM_PBE":-0.94,"CBM_PBE":-0.94,"Eg_PBE":0.0,"VBM_PBE0":-1.452,"CBM_PBE0":-0.654,"Eg_PBE0":0.798,"IsGap":1,"e":-42.339,"e_rel":2.715},{"full_name":"Ta3C2I2_ABC_HM","name":"Ta3C2I2","n":2,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.424,"d":8.857,"VBM_PBE":0.739,"CBM_PBE":0.739,"Eg_PBE":0.0,"VBM_PBE0":0.777,"CBM_PBE0":0.777,"Eg_PBE0":0.0,"IsGap":0,"e":-58.906,"e_rel":0.0},{"full_name":"Ta3C2I2_ABC_HMX","name":"Ta3C2I2","n":2,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.394,"d":8.967,"VBM_PBE":1.64,"CBM_PBE":1.64,"Eg_PBE":0.0,"VBM_PBE0":1.61,"CBM_PBE0":1.61,"Eg_PBE0":0.0,"IsGap":0,"e":-58.799,"e_rel":0.106},{"full_name":"Ta3C2I2_ABC_HX","name":"Ta3C2I2","n":2,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.318,"d":9.19,"VBM_PBE":0.803,"CBM_PBE":0.803,"Eg_PBE":0.0,"VBM_PBE0":0.914,"CBM_PBE0":0.914,"Eg_PBE0":0.0,"IsGap":0,"e":-58.768,"e_rel":0.138},{"full_name":"Ta3C2I2_ABA_H","name":"Ta3C2I2","n":2,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.248,"d":9.895,"VBM_PBE":0.315,"CBM_PBE":0.315,"Eg_PBE":0.0,"VBM_PBE0":0.321,"CBM_PBE0":0.321,"Eg_PBE0":0.0,"IsGap":0,"e":-56.368,"e_rel":2.538},{"full_name":"Ta3C2I2_ABA_HMX","name":"Ta3C2I2","n":2,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.253,"d":9.842,"VBM_PBE":0.624,"CBM_PBE":0.624,"Eg_PBE":0.0,"VBM_PBE0":0.679,"CBM_PBE0":0.679,"Eg_PBE0":0.0,"IsGap":0,"e":-56.715,"e_rel":2.191},{"full_name":"Ta3C2I2_ABA_HX","name":"Ta3C2I2","n":2,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.254,"d":9.804,"VBM_PBE":0.258,"CBM_PBE":0.258,"Eg_PBE":0.0,"VBM_PBE0":0.114,"CBM_PBE0":0.114,"Eg_PBE0":0.0,"IsGap":0,"e":-57.074,"e_rel":1.831},{"full_name":"Ti3C2I2_ABC_HM","name":"Ti3C2I2","n":2,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.361,"d":8.523,"VBM_PBE":0.2,"CBM_PBE":0.2,"Eg_PBE":0.0,"VBM_PBE0":0.3,"CBM_PBE0":0.388,"Eg_PBE0":0.088,"IsGap":1,"e":-49.734,"e_rel":0.0},{"full_name":"Ti3C2I2_ABC_HMX","name":"Ti3C2I2","n":2,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.344,"d":8.603,"VBM_PBE":1.273,"CBM_PBE":1.273,"Eg_PBE":0.0,"VBM_PBE0":1.074,"CBM_PBE0":1.578,"Eg_PBE0":0.504,"IsGap":1,"e":-49.529,"e_rel":0.205},{"full_name":"Ti3C2I2_ABC_HX","name":"Ti3C2I2","n":2,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.324,"d":8.7,"VBM_PBE":0.248,"CBM_PBE":0.248,"Eg_PBE":0.0,"VBM_PBE0":0.296,"CBM_PBE0":0.296,"Eg_PBE0":0.0,"IsGap":0,"e":-49.294,"e_rel":0.44},{"full_name":"Ti3C2I2_ABA_H","name":"Ti3C2I2","n":2,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.364,"d":9.035,"VBM_PBE":-0.008,"CBM_PBE":0.18,"Eg_PBE":0.188,"VBM_PBE0":-0.644,"CBM_PBE0":0.72,"Eg_PBE0":1.364,"IsGap":1,"e":-46.984,"e_rel":2.751},{"full_name":"Ti3C2I2_ABA_HMX","name":"Ti3C2I2","n":2,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.339,"d":9.147,"VBM_PBE":0.578,"CBM_PBE":0.792,"Eg_PBE":0.214,"VBM_PBE0":0.044,"CBM_PBE0":1.218,"Eg_PBE0":1.174,"IsGap":1,"e":-46.78,"e_rel":2.954},{"full_name":"Ti3C2I2_ABA_HX","name":"Ti3C2I2","n":2,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.316,"d":9.244,"VBM_PBE":-0.358,"CBM_PBE":-0.096,"Eg_PBE":0.262,"VBM_PBE0":-0.73,"CBM_PBE0":0.272,"Eg_PBE0":1.002,"IsGap":1,"e":-46.576,"e_rel":3.158},{"full_name":"V3C2I2_ABC_HM","name":"V3C2I2","n":2,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.289,"d":8.114,"VBM_PBE":-0.176,"CBM_PBE":-0.176,"Eg_PBE":0.0,"VBM_PBE0":-0.759,"CBM_PBE0":-0.759,"Eg_PBE0":0.0,"IsGap":0,"e":-49.842,"e_rel":0.0},{"full_name":"V3C2I2_ABC_HMX","name":"V3C2I2","n":2,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.245,"d":8.354,"VBM_PBE":0.886,"CBM_PBE":0.886,"Eg_PBE":0.0,"VBM_PBE0":0.596,"CBM_PBE0":0.596,"Eg_PBE0":0.0,"IsGap":0,"e":-49.53,"e_rel":0.312},{"full_name":"V3C2I2_ABC_HX","name":"V3C2I2","n":2,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.22,"d":8.515,"VBM_PBE":0.175,"CBM_PBE":0.175,"Eg_PBE":0.0,"VBM_PBE0":-0.027,"CBM_PBE0":-0.027,"Eg_PBE0":0.0,"IsGap":0,"e":-49.242,"e_rel":0.6},{"full_name":"V3C2I2_ABA_H","name":"V3C2I2","n":2,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.209,"d":8.917,"VBM_PBE":0.203,"CBM_PBE":0.203,"Eg_PBE":0.0,"VBM_PBE0":-0.254,"CBM_PBE0":-0.254,"Eg_PBE0":0.0,"IsGap":0,"e":-47.218,"e_rel":2.624},{"full_name":"V3C2I2_ABA_HMX","name":"V3C2I2","n":2,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.191,"d":8.983,"VBM_PBE":1.607,"CBM_PBE":1.607,"Eg_PBE":0.0,"VBM_PBE0":1.408,"CBM_PBE0":1.408,"Eg_PBE0":0.0,"IsGap":0,"e":-47.232,"e_rel":2.609},{"full_name":"V3C2I2_ABA_HX","name":"V3C2I2","n":2,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.156,"d":9.015,"VBM_PBE":0.656,"CBM_PBE":0.656,"Eg_PBE":0.0,"VBM_PBE0":0.563,"CBM_PBE0":0.563,"Eg_PBE0":0.0,"IsGap":0,"e":-47.295,"e_rel":2.547},{"full_name":"W3C2I2_ABC_HM","name":"W3C2I2","n":2,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.266,"d":9.122,"VBM_PBE":0.729,"CBM_PBE":0.729,"Eg_PBE":0.0,"VBM_PBE0":0.613,"CBM_PBE0":0.613,"Eg_PBE0":0.0,"IsGap":0,"e":-56.967,"e_rel":0.0},{"full_name":"W3C2I2_ABC_HMX","name":"W3C2I2","n":2,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.254,"d":9.179,"VBM_PBE":1.226,"CBM_PBE":1.226,"Eg_PBE":0.0,"VBM_PBE0":1.195,"CBM_PBE0":1.195,"Eg_PBE0":0.0,"IsGap":0,"e":-56.879,"e_rel":0.089},{"full_name":"W3C2I2_ABC_HX","name":"W3C2I2","n":2,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.234,"d":9.278,"VBM_PBE":0.382,"CBM_PBE":0.382,"Eg_PBE":0.0,"VBM_PBE0":0.341,"CBM_PBE0":0.341,"Eg_PBE0":0.0,"IsGap":0,"e":-56.805,"e_rel":0.162},{"full_name":"W3C2I2_ABA_H","name":"W3C2I2","n":2,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.099,"d":10.084,"VBM_PBE":1.637,"CBM_PBE":1.637,"Eg_PBE":0.0,"VBM_PBE0":1.599,"CBM_PBE0":1.599,"Eg_PBE0":0.0,"IsGap":0,"e":-56.471,"e_rel":0.496},{"full_name":"W3C2I2_ABA_HMX","name":"W3C2I2","n":2,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.124,"d":9.916,"VBM_PBE":0.807,"CBM_PBE":0.807,"Eg_PBE":0.0,"VBM_PBE0":0.742,"CBM_PBE0":0.742,"Eg_PBE0":0.0,"IsGap":0,"e":-56.489,"e_rel":0.479},{"full_name":"W3C2I2_ABA_HX","name":"W3C2I2","n":2,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.14,"d":9.824,"VBM_PBE":0.866,"CBM_PBE":0.866,"Eg_PBE":0.0,"VBM_PBE0":0.799,"CBM_PBE0":0.799,"Eg_PBE0":0.0,"IsGap":0,"e":-56.494,"e_rel":0.473},{"full_name":"Y3C2I2_ABC_HM","name":"Y3C2I2","n":2,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.741,"d":10.092,"VBM_PBE":-1.837,"CBM_PBE":-1.837,"Eg_PBE":0.0,"VBM_PBE0":-2.3,"CBM_PBE0":-2.3,"Eg_PBE0":0.0,"IsGap":0,"e":-45.52,"e_rel":0.0},{"full_name":"Y3C2I2_ABC_HMX","name":"Y3C2I2","n":2,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.727,"d":10.174,"VBM_PBE":-1.87,"CBM_PBE":-1.87,"Eg_PBE":0.0,"VBM_PBE0":-1.85,"CBM_PBE0":-1.85,"Eg_PBE0":0.0,"IsGap":0,"e":-45.267,"e_rel":0.253},{"full_name":"Y3C2I2_ABC_HX","name":"Y3C2I2","n":2,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.687,"d":10.405,"VBM_PBE":-2.124,"CBM_PBE":-2.124,"Eg_PBE":0.0,"VBM_PBE0":-2.722,"CBM_PBE0":-2.722,"Eg_PBE0":0.0,"IsGap":0,"e":-44.991,"e_rel":0.529},{"full_name":"Y3C2I2_ABA_H","name":"Y3C2I2","n":2,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.715,"d":10.52,"VBM_PBE":-1.626,"CBM_PBE":-1.626,"Eg_PBE":0.0,"VBM_PBE0":-1.868,"CBM_PBE0":-1.722,"Eg_PBE0":0.146,"IsGap":1,"e":-43.397,"e_rel":2.124},{"full_name":"Y3C2I2_ABA_HMX","name":"Y3C2I2","n":2,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.729,"d":10.442,"VBM_PBE":-1.396,"CBM_PBE":-1.396,"Eg_PBE":0.0,"VBM_PBE0":-1.52,"CBM_PBE0":-1.348,"Eg_PBE0":0.172,"IsGap":1,"e":-43.216,"e_rel":2.304},{"full_name":"Y3C2I2_ABA_HX","name":"Y3C2I2","n":2,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.724,"d":10.478,"VBM_PBE":-1.669,"CBM_PBE":-1.669,"Eg_PBE":0.0,"VBM_PBE0":-2.316,"CBM_PBE0":-1.27,"Eg_PBE0":1.046,"IsGap":1,"e":-43.055,"e_rel":2.465},{"full_name":"Zr3C2I2_ABC_HM","name":"Zr3C2I2","n":2,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.551,"d":9.267,"VBM_PBE":0.874,"CBM_PBE":0.874,"Eg_PBE":0.0,"VBM_PBE0":0.814,"CBM_PBE0":1.052,"Eg_PBE0":0.238,"IsGap":1,"e":-53.055,"e_rel":0.0},{"full_name":"Zr3C2I2_ABC_HMX","name":"Zr3C2I2","n":2,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.531,"d":9.366,"VBM_PBE":1.803,"CBM_PBE":1.803,"Eg_PBE":0.0,"VBM_PBE0":1.81,"CBM_PBE0":2.122,"Eg_PBE0":0.312,"IsGap":1,"e":-52.92,"e_rel":0.134},{"full_name":"Zr3C2I2_ABC_HX","name":"Zr3C2I2","n":2,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.51,"d":9.453,"VBM_PBE":-0.126,"CBM_PBE":-0.126,"Eg_PBE":0.0,"VBM_PBE0":-0.034,"CBM_PBE0":-0.034,"Eg_PBE0":0.0,"IsGap":0,"e":-52.767,"e_rel":0.287},{"full_name":"Zr3C2I2_ABA_H","name":"Zr3C2I2","n":2,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.53,"d":9.861,"VBM_PBE":0.542,"CBM_PBE":0.63,"Eg_PBE":0.088,"VBM_PBE0":0.262,"CBM_PBE0":1.182,"Eg_PBE0":0.92,"IsGap":1,"e":-49.916,"e_rel":3.138},{"full_name":"Zr3C2I2_ABA_HMX","name":"Zr3C2I2","n":2,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.495,"d":9.979,"VBM_PBE":0.29,"CBM_PBE":0.332,"Eg_PBE":0.042,"VBM_PBE0":0.072,"CBM_PBE0":0.828,"Eg_PBE0":0.756,"IsGap":1,"e":-49.856,"e_rel":3.199},{"full_name":"Zr3C2I2_ABA_HX","name":"Zr3C2I2","n":2,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.474,"d":10.015,"VBM_PBE":-0.458,"CBM_PBE":-0.314,"Eg_PBE":0.144,"VBM_PBE0":-0.872,"CBM_PBE0":0.074,"Eg_PBE0":0.946,"IsGap":1,"e":-49.777,"e_rel":3.278},{"full_name":"Cr3N2I2_ABC_HM","name":"Cr3N2I2","n":2,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.302,"d":7.766,"VBM_PBE":0.731,"CBM_PBE":0.731,"Eg_PBE":0.0,"VBM_PBE0":0.653,"CBM_PBE0":0.653,"Eg_PBE0":0.0,"IsGap":0,"e":-48.215,"e_rel":0.0},{"full_name":"Cr3N2I2_ABC_HMX","name":"Cr3N2I2","n":2,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.235,"d":8.277,"VBM_PBE":0.079,"CBM_PBE":0.079,"Eg_PBE":0.0,"VBM_PBE0":-0.208,"CBM_PBE0":-0.208,"Eg_PBE0":0.0,"IsGap":0,"e":-48.082,"e_rel":0.132},{"full_name":"Cr3N2I2_ABC_HX","name":"Cr3N2I2","n":2,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.186,"d":8.767,"VBM_PBE":-0.259,"CBM_PBE":-0.259,"Eg_PBE":0.0,"VBM_PBE0":-0.688,"CBM_PBE0":-0.688,"Eg_PBE0":0.0,"IsGap":0,"e":-47.583,"e_rel":0.632},{"full_name":"Cr3N2I2_ABA_H","name":"Cr3N2I2","n":2,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.232,"d":8.983,"VBM_PBE":0.674,"CBM_PBE":0.674,"Eg_PBE":0.0,"VBM_PBE0":0.565,"CBM_PBE0":0.565,"Eg_PBE0":0.0,"IsGap":0,"e":-46.736,"e_rel":1.478},{"full_name":"Cr3N2I2_ABA_HMX","name":"Cr3N2I2","n":2,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.169,"d":8.977,"VBM_PBE":1.678,"CBM_PBE":1.678,"Eg_PBE":0.0,"VBM_PBE0":1.471,"CBM_PBE0":1.471,"Eg_PBE0":0.0,"IsGap":0,"e":-46.418,"e_rel":1.796},{"full_name":"Cr3N2I2_ABA_HX","name":"Cr3N2I2","n":2,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.068,"d":9.049,"VBM_PBE":1.201,"CBM_PBE":1.201,"Eg_PBE":0.0,"VBM_PBE0":0.869,"CBM_PBE0":0.869,"Eg_PBE0":0.0,"IsGap":0,"e":-46.062,"e_rel":2.153},{"full_name":"Hf3N2I2_ABC_HM","name":"Hf3N2I2","n":2,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.479,"d":8.915,"VBM_PBE":0.689,"CBM_PBE":0.689,"Eg_PBE":0.0,"VBM_PBE0":0.644,"CBM_PBE0":0.644,"Eg_PBE0":0.0,"IsGap":0,"e":-57.212,"e_rel":0.0},{"full_name":"Hf3N2I2_ABC_HMX","name":"Hf3N2I2","n":2,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.426,"d":9.135,"VBM_PBE":2.78,"CBM_PBE":2.78,"Eg_PBE":0.0,"VBM_PBE0":2.611,"CBM_PBE0":3.071,"Eg_PBE0":0.46,"IsGap":1,"e":-57.185,"e_rel":0.027},{"full_name":"Hf3N2I2_ABC_HX","name":"Hf3N2I2","n":2,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.39,"d":9.259,"VBM_PBE":2.068,"CBM_PBE":2.164,"Eg_PBE":0.096,"VBM_PBE0":1.678,"CBM_PBE0":2.567,"Eg_PBE0":0.889,"IsGap":1,"e":-57.292,"e_rel":-0.08},{"full_name":"Hf3N2I2_ABA_H","name":"Hf3N2I2","n":2,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.318,"d":10.012,"VBM_PBE":1.699,"CBM_PBE":1.699,"Eg_PBE":0.0,"VBM_PBE0":1.719,"CBM_PBE0":1.719,"Eg_PBE0":0.0,"IsGap":0,"e":-54.536,"e_rel":2.676},{"full_name":"Hf3N2I2_ABA_HMX","name":"Hf3N2I2","n":2,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.33,"d":9.948,"VBM_PBE":1.183,"CBM_PBE":1.183,"Eg_PBE":0.0,"VBM_PBE0":1.249,"CBM_PBE0":1.249,"Eg_PBE0":0.0,"IsGap":0,"e":-54.725,"e_rel":2.487},{"full_name":"Hf3N2I2_ABA_HX","name":"Hf3N2I2","n":2,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.333,"d":9.924,"VBM_PBE":1.624,"CBM_PBE":1.624,"Eg_PBE":0.0,"VBM_PBE0":1.785,"CBM_PBE0":1.785,"Eg_PBE0":0.0,"IsGap":0,"e":-54.932,"e_rel":2.28},{"full_name":"Mo3N2I2_ABC_HM","name":"Mo3N2I2","n":2,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.412,"d":8.399,"VBM_PBE":0.32,"CBM_PBE":0.32,"Eg_PBE":0.0,"VBM_PBE0":0.304,"CBM_PBE0":0.63,"Eg_PBE0":0.326,"IsGap":1,"e":-51.133,"e_rel":0.0},{"full_name":"Mo3N2I2_ABC_HMX","name":"Mo3N2I2","n":2,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.337,"d":8.716,"VBM_PBE":2.868,"CBM_PBE":2.868,"Eg_PBE":0.0,"VBM_PBE0":2.803,"CBM_PBE0":3.329,"Eg_PBE0":0.526,"IsGap":1,"e":-50.814,"e_rel":0.32},{"full_name":"Mo3N2I2_ABC_HX","name":"Mo3N2I2","n":2,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.325,"d":8.768,"VBM_PBE":1.816,"CBM_PBE":1.816,"Eg_PBE":0.0,"VBM_PBE0":1.884,"CBM_PBE0":2.3,"Eg_PBE0":0.416,"IsGap":1,"e":-50.529,"e_rel":0.605},{"full_name":"Mo3N2I2_ABA_H","name":"Mo3N2I2","n":2,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.099,"d":9.883,"VBM_PBE":0.901,"CBM_PBE":0.901,"Eg_PBE":0.0,"VBM_PBE0":0.707,"CBM_PBE0":0.707,"Eg_PBE0":0.0,"IsGap":0,"e":-50.176,"e_rel":0.957},{"full_name":"Mo3N2I2_ABA_HMX","name":"Mo3N2I2","n":2,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.102,"d":9.853,"VBM_PBE":2.509,"CBM_PBE":2.509,"Eg_PBE":0.0,"VBM_PBE0":2.408,"CBM_PBE0":2.408,"Eg_PBE0":0.0,"IsGap":0,"e":-50.202,"e_rel":0.931},{"full_name":"Mo3N2I2_ABA_HX","name":"Mo3N2I2","n":2,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.093,"d":9.869,"VBM_PBE":1.394,"CBM_PBE":1.394,"Eg_PBE":0.0,"VBM_PBE0":1.311,"CBM_PBE0":1.311,"Eg_PBE0":0.0,"IsGap":0,"e":-50.134,"e_rel":0.999},{"full_name":"Nb3N2I2_ABC_HM","name":"Nb3N2I2","n":2,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.347,"d":9.005,"VBM_PBE":1.014,"CBM_PBE":1.014,"Eg_PBE":0.0,"VBM_PBE0":0.988,"CBM_PBE0":0.988,"Eg_PBE0":0.0,"IsGap":0,"e":-52.935,"e_rel":0.0},{"full_name":"Nb3N2I2_ABC_HMX","name":"Nb3N2I2","n":2,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.359,"d":9.004,"VBM_PBE":1.032,"CBM_PBE":1.032,"Eg_PBE":0.0,"VBM_PBE0":1.027,"CBM_PBE0":1.027,"Eg_PBE0":0.0,"IsGap":0,"e":-52.93,"e_rel":0.004},{"full_name":"Nb3N2I2_ABC_HX","name":"Nb3N2I2","n":2,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.32,"d":9.153,"VBM_PBE":1.037,"CBM_PBE":1.037,"Eg_PBE":0.0,"VBM_PBE0":1.028,"CBM_PBE0":1.028,"Eg_PBE0":0.0,"IsGap":0,"e":-52.807,"e_rel":0.128},{"full_name":"Nb3N2I2_ABA_H","name":"Nb3N2I2","n":2,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.184,"d":10.013,"VBM_PBE":0.78,"CBM_PBE":0.78,"Eg_PBE":0.0,"VBM_PBE0":0.629,"CBM_PBE0":0.629,"Eg_PBE0":0.0,"IsGap":0,"e":-51.856,"e_rel":1.079},{"full_name":"Nb3N2I2_ABA_HMX","name":"Nb3N2I2","n":2,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.205,"d":9.909,"VBM_PBE":1.152,"CBM_PBE":1.152,"Eg_PBE":0.0,"VBM_PBE0":1.097,"CBM_PBE0":1.097,"Eg_PBE0":0.0,"IsGap":0,"e":-51.944,"e_rel":0.99},{"full_name":"Nb3N2I2_ABA_HX","name":"Nb3N2I2","n":2,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.224,"d":9.816,"VBM_PBE":0.733,"CBM_PBE":0.733,"Eg_PBE":0.0,"VBM_PBE0":0.777,"CBM_PBE0":0.777,"Eg_PBE0":0.0,"IsGap":0,"e":-52.03,"e_rel":0.904},{"full_name":"Sc3N2I2_ABC_HM","name":"Sc3N2I2","n":2,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.475,"d":8.948,"VBM_PBE":0.137,"CBM_PBE":0.137,"Eg_PBE":0.0,"VBM_PBE0":0.363,"CBM_PBE0":0.363,"Eg_PBE0":0.0,"IsGap":0,"e":-48.613,"e_rel":0.0},{"full_name":"Sc3N2I2_ABC_HMX","name":"Sc3N2I2","n":2,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.454,"d":9.069,"VBM_PBE":1.573,"CBM_PBE":1.573,"Eg_PBE":0.0,"VBM_PBE0":1.812,"CBM_PBE0":1.812,"Eg_PBE0":0.0,"IsGap":0,"e":-48.367,"e_rel":0.246},{"full_name":"Sc3N2I2_ABC_HX","name":"Sc3N2I2","n":2,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.439,"d":9.174,"VBM_PBE":-0.027,"CBM_PBE":-0.027,"Eg_PBE":0.0,"VBM_PBE0":0.146,"CBM_PBE0":0.146,"Eg_PBE0":0.0,"IsGap":0,"e":-48.107,"e_rel":0.506},{"full_name":"Sc3N2I2_ABA_H","name":"Sc3N2I2","n":2,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.443,"d":9.543,"VBM_PBE":-0.511,"CBM_PBE":-0.511,"Eg_PBE":0.0,"VBM_PBE0":-0.66,"CBM_PBE0":0.424,"Eg_PBE0":1.084,"IsGap":1,"e":-46.269,"e_rel":2.344},{"full_name":"Sc3N2I2_ABA_HMX","name":"Sc3N2I2","n":2,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.429,"d":9.622,"VBM_PBE":0.786,"CBM_PBE":0.786,"Eg_PBE":0.0,"VBM_PBE0":0.73,"CBM_PBE0":1.686,"Eg_PBE0":0.956,"IsGap":1,"e":-46.026,"e_rel":2.587},{"full_name":"Sc3N2I2_ABA_HX","name":"Sc3N2I2","n":2,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.406,"d":9.737,"VBM_PBE":0.192,"CBM_PBE":0.192,"Eg_PBE":0.0,"VBM_PBE0":0.222,"CBM_PBE0":1.046,"Eg_PBE0":0.824,"IsGap":1,"e":-45.778,"e_rel":2.835},{"full_name":"Ta3N2I2_ABC_HM","name":"Ta3N2I2","n":2,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.345,"d":8.881,"VBM_PBE":0.743,"CBM_PBE":0.743,"Eg_PBE":0.0,"VBM_PBE0":0.789,"CBM_PBE0":0.789,"Eg_PBE0":0.0,"IsGap":0,"e":-57.307,"e_rel":0.0},{"full_name":"Ta3N2I2_ABC_HMX","name":"Ta3N2I2","n":2,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.326,"d":8.983,"VBM_PBE":2.094,"CBM_PBE":2.094,"Eg_PBE":0.0,"VBM_PBE0":2.104,"CBM_PBE0":2.104,"Eg_PBE0":0.0,"IsGap":0,"e":-57.285,"e_rel":0.022},{"full_name":"Ta3N2I2_ABC_HX","name":"Ta3N2I2","n":2,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.32,"d":9.052,"VBM_PBE":0.826,"CBM_PBE":0.826,"Eg_PBE":0.0,"VBM_PBE0":0.837,"CBM_PBE0":0.837,"Eg_PBE0":0.0,"IsGap":0,"e":-57.27,"e_rel":0.037},{"full_name":"Ta3N2I2_ABA_H","name":"Ta3N2I2","n":2,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.151,"d":10.05,"VBM_PBE":1.89,"CBM_PBE":1.89,"Eg_PBE":0.0,"VBM_PBE0":1.697,"CBM_PBE0":1.697,"Eg_PBE0":0.0,"IsGap":0,"e":-56.357,"e_rel":0.95},{"full_name":"Ta3N2I2_ABA_HMX","name":"Ta3N2I2","n":2,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.169,"d":9.964,"VBM_PBE":2.521,"CBM_PBE":2.521,"Eg_PBE":0.0,"VBM_PBE0":2.44,"CBM_PBE0":2.44,"Eg_PBE0":0.0,"IsGap":0,"e":-56.626,"e_rel":0.682},{"full_name":"Ta3N2I2_ABA_HX","name":"Ta3N2I2","n":2,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.185,"d":9.889,"VBM_PBE":1.323,"CBM_PBE":1.323,"Eg_PBE":0.0,"VBM_PBE0":1.33,"CBM_PBE0":1.33,"Eg_PBE0":0.0,"IsGap":0,"e":-56.743,"e_rel":0.564},{"full_name":"Ti3N2I2_ABC_HM","name":"Ti3N2I2","n":2,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.344,"d":8.318,"VBM_PBE":0.692,"CBM_PBE":0.692,"Eg_PBE":0.0,"VBM_PBE0":0.735,"CBM_PBE0":0.735,"Eg_PBE0":0.0,"IsGap":0,"e":-50.497,"e_rel":0.0},{"full_name":"Ti3N2I2_ABC_HMX","name":"Ti3N2I2","n":2,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.312,"d":8.497,"VBM_PBE":1.627,"CBM_PBE":1.627,"Eg_PBE":0.0,"VBM_PBE0":1.605,"CBM_PBE0":1.605,"Eg_PBE0":0.0,"IsGap":0,"e":-50.353,"e_rel":0.145},{"full_name":"Ti3N2I2_ABC_HX","name":"Ti3N2I2","n":2,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.282,"d":8.658,"VBM_PBE":0.487,"CBM_PBE":0.487,"Eg_PBE":0.0,"VBM_PBE0":0.585,"CBM_PBE0":0.585,"Eg_PBE0":0.0,"IsGap":0,"e":-50.17,"e_rel":0.327},{"full_name":"Ti3N2I2_ABA_H","name":"Ti3N2I2","n":2,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.248,"d":9.217,"VBM_PBE":1.525,"CBM_PBE":1.525,"Eg_PBE":0.0,"VBM_PBE0":1.186,"CBM_PBE0":1.884,"Eg_PBE0":0.698,"IsGap":1,"e":-47.931,"e_rel":2.566},{"full_name":"Ti3N2I2_ABA_HMX","name":"Ti3N2I2","n":2,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.241,"d":9.22,"VBM_PBE":1.456,"CBM_PBE":1.456,"Eg_PBE":0.0,"VBM_PBE0":1.254,"CBM_PBE0":1.92,"Eg_PBE0":0.666,"IsGap":1,"e":-47.997,"e_rel":2.501},{"full_name":"Ti3N2I2_ABA_HX","name":"Ti3N2I2","n":2,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.229,"d":9.29,"VBM_PBE":0.348,"CBM_PBE":0.348,"Eg_PBE":0.0,"VBM_PBE0":0.526,"CBM_PBE0":1.006,"Eg_PBE0":0.48,"IsGap":1,"e":-48.06,"e_rel":2.437},{"full_name":"V3N2I2_ABC_HM","name":"V3N2I2","n":2,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.31,"d":7.974,"VBM_PBE":-0.004,"CBM_PBE":-0.004,"Eg_PBE":0.0,"VBM_PBE0":-0.593,"CBM_PBE0":-0.593,"Eg_PBE0":0.0,"IsGap":0,"e":-50.156,"e_rel":0.0},{"full_name":"V3N2I2_ABC_HMX","name":"V3N2I2","n":2,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.274,"d":8.194,"VBM_PBE":1.222,"CBM_PBE":1.222,"Eg_PBE":0.0,"VBM_PBE0":0.438,"CBM_PBE0":0.438,"Eg_PBE0":0.0,"IsGap":0,"e":-49.701,"e_rel":0.454},{"full_name":"V3N2I2_ABC_HX","name":"V3N2I2","n":2,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.224,"d":8.492,"VBM_PBE":0.085,"CBM_PBE":0.085,"Eg_PBE":0.0,"VBM_PBE0":-0.395,"CBM_PBE0":-0.395,"Eg_PBE0":0.0,"IsGap":0,"e":-49.32,"e_rel":0.836},{"full_name":"V3N2I2_ABA_H","name":"V3N2I2","n":2,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.084,"d":9.144,"VBM_PBE":0.896,"CBM_PBE":0.896,"Eg_PBE":0.0,"VBM_PBE0":0.586,"CBM_PBE0":0.586,"Eg_PBE0":0.0,"IsGap":0,"e":-47.764,"e_rel":2.392},{"full_name":"V3N2I2_ABA_HMX","name":"V3N2I2","n":2,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.091,"d":9.094,"VBM_PBE":2.19,"CBM_PBE":2.19,"Eg_PBE":0.0,"VBM_PBE0":1.876,"CBM_PBE0":1.876,"Eg_PBE0":0.0,"IsGap":0,"e":-47.843,"e_rel":2.313},{"full_name":"V3N2I2_ABA_HX","name":"V3N2I2","n":2,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.09,"d":9.07,"VBM_PBE":2.093,"CBM_PBE":2.093,"Eg_PBE":0.0,"VBM_PBE0":1.823,"CBM_PBE0":1.823,"Eg_PBE0":0.0,"IsGap":0,"e":-47.913,"e_rel":2.243},{"full_name":"W3N2I2_ABC_HM","name":"W3N2I2","n":2,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.475,"d":8.169,"VBM_PBE":0.832,"CBM_PBE":0.832,"Eg_PBE":0.0,"VBM_PBE0":0.54,"CBM_PBE0":0.54,"Eg_PBE0":0.0,"IsGap":0,"e":-55.206,"e_rel":0.0},{"full_name":"W3N2I2_ABC_HMX","name":"W3N2I2","n":2,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.347,"d":8.635,"VBM_PBE":1.845,"CBM_PBE":1.845,"Eg_PBE":0.0,"VBM_PBE0":1.856,"CBM_PBE0":1.856,"Eg_PBE0":0.0,"IsGap":0,"e":-54.86,"e_rel":0.346},{"full_name":"W3N2I2_ABC_HX","name":"W3N2I2","n":2,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.351,"d":8.67,"VBM_PBE":0.089,"CBM_PBE":0.089,"Eg_PBE":0.0,"VBM_PBE0":0.073,"CBM_PBE0":0.073,"Eg_PBE0":0.0,"IsGap":0,"e":-54.66,"e_rel":0.546},{"full_name":"W3N2I2_ABA_H","name":"W3N2I2","n":2,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.073,"d":10.023,"VBM_PBE":0.865,"CBM_PBE":0.865,"Eg_PBE":0.0,"VBM_PBE0":0.686,"CBM_PBE0":0.686,"Eg_PBE0":0.0,"IsGap":0,"e":-54.845,"e_rel":0.361},{"full_name":"W3N2I2_ABA_HMX","name":"W3N2I2","n":2,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.08,"d":9.984,"VBM_PBE":1.392,"CBM_PBE":1.392,"Eg_PBE":0.0,"VBM_PBE0":1.323,"CBM_PBE0":1.323,"Eg_PBE0":0.0,"IsGap":0,"e":-54.889,"e_rel":0.317},{"full_name":"W3N2I2_ABA_HX","name":"W3N2I2","n":2,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.07,"d":10.018,"VBM_PBE":1.954,"CBM_PBE":1.954,"Eg_PBE":0.0,"VBM_PBE0":1.82,"CBM_PBE0":1.91,"Eg_PBE0":0.09,"IsGap":1,"e":-54.888,"e_rel":0.318},{"full_name":"Y3N2I2_ABC_HM","name":"Y3N2I2","n":2,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.687,"d":9.692,"VBM_PBE":0.316,"CBM_PBE":0.316,"Eg_PBE":0.0,"VBM_PBE0":0.481,"CBM_PBE0":0.481,"Eg_PBE0":0.0,"IsGap":0,"e":-49.299,"e_rel":0.0},{"full_name":"Y3N2I2_ABC_HMX","name":"Y3N2I2","n":2,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.673,"d":9.771,"VBM_PBE":-0.853,"CBM_PBE":-0.853,"Eg_PBE":0.0,"VBM_PBE0":-0.68,"CBM_PBE0":-0.68,"Eg_PBE0":0.0,"IsGap":0,"e":-49.12,"e_rel":0.179},{"full_name":"Y3N2I2_ABC_HX","name":"Y3N2I2","n":2,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.646,"d":9.893,"VBM_PBE":-0.505,"CBM_PBE":-0.505,"Eg_PBE":0.0,"VBM_PBE0":-0.336,"CBM_PBE0":-0.336,"Eg_PBE0":0.0,"IsGap":0,"e":-48.908,"e_rel":0.391},{"full_name":"Y3N2I2_ABA_H","name":"Y3N2I2","n":2,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.617,"d":10.384,"VBM_PBE":-0.616,"CBM_PBE":-0.616,"Eg_PBE":0.0,"VBM_PBE0":-0.169,"CBM_PBE0":-0.169,"Eg_PBE0":0.0,"IsGap":0,"e":-46.945,"e_rel":2.354},{"full_name":"Y3N2I2_ABA_HMX","name":"Y3N2I2","n":2,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.618,"d":10.348,"VBM_PBE":0.522,"CBM_PBE":0.522,"Eg_PBE":0.0,"VBM_PBE0":0.921,"CBM_PBE0":0.921,"Eg_PBE0":0.0,"IsGap":0,"e":-46.796,"e_rel":2.503},{"full_name":"Y3N2I2_ABA_HX","name":"Y3N2I2","n":2,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.592,"d":10.429,"VBM_PBE":0.473,"CBM_PBE":0.473,"Eg_PBE":0.0,"VBM_PBE0":0.818,"CBM_PBE0":0.818,"Eg_PBE0":0.0,"IsGap":0,"e":-46.633,"e_rel":2.666},{"full_name":"Zr3N2I2_ABC_HM","name":"Zr3N2I2","n":2,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.516,"d":9.113,"VBM_PBE":0.812,"CBM_PBE":0.812,"Eg_PBE":0.0,"VBM_PBE0":0.803,"CBM_PBE0":0.803,"Eg_PBE0":0.0,"IsGap":0,"e":-53.553,"e_rel":0.0},{"full_name":"Zr3N2I2_ABC_HMX","name":"Zr3N2I2","n":2,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.49,"d":9.189,"VBM_PBE":0.322,"CBM_PBE":0.404,"Eg_PBE":0.082,"VBM_PBE0":0.022,"CBM_PBE0":0.722,"Eg_PBE0":0.7,"IsGap":1,"e":-53.486,"e_rel":0.067},{"full_name":"Zr3N2I2_ABC_HX","name":"Zr3N2I2","n":2,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.437,"d":9.382,"VBM_PBE":1.032,"CBM_PBE":1.032,"Eg_PBE":0.0,"VBM_PBE0":0.866,"CBM_PBE0":1.362,"Eg_PBE0":0.496,"IsGap":1,"e":-53.507,"e_rel":0.046},{"full_name":"Zr3N2I2_ABA_H","name":"Zr3N2I2","n":2,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.371,"d":10.093,"VBM_PBE":0.013,"CBM_PBE":0.013,"Eg_PBE":0.0,"VBM_PBE0":0.037,"CBM_PBE0":0.037,"Eg_PBE0":0.0,"IsGap":0,"e":-50.974,"e_rel":2.579},{"full_name":"Zr3N2I2_ABA_HMX","name":"Zr3N2I2","n":2,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.377,"d":10.056,"VBM_PBE":1.296,"CBM_PBE":1.296,"Eg_PBE":0.0,"VBM_PBE0":1.347,"CBM_PBE0":1.347,"Eg_PBE0":0.0,"IsGap":0,"e":-51.121,"e_rel":2.432},{"full_name":"Zr3N2I2_ABA_HX","name":"Zr3N2I2","n":2,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.388,"d":10.02,"VBM_PBE":0.371,"CBM_PBE":0.371,"Eg_PBE":0.0,"VBM_PBE0":0.557,"CBM_PBE0":0.557,"Eg_PBE0":0.0,"IsGap":0,"e":-51.286,"e_rel":2.267},{"full_name":"Cr3C2N2H2_ABC_HM","name":"Cr3C2N2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.888,"d":8.937,"VBM_PBE":0.089,"CBM_PBE":0.089,"Eg_PBE":0.0,"VBM_PBE0":-0.409,"CBM_PBE0":-0.409,"Eg_PBE0":0.0,"IsGap":0,"e":-71.242,"e_rel":0.0},{"full_name":"Cr3C2N2H2_ABC_HMX","name":"Cr3C2N2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.795,"d":9.204,"VBM_PBE":-0.141,"CBM_PBE":-0.141,"Eg_PBE":0.0,"VBM_PBE0":-1.018,"CBM_PBE0":-0.13,"Eg_PBE0":0.888,"IsGap":1,"e":-71.51,"e_rel":-0.267},{"full_name":"Cr3C2N2H2_ABC_HX","name":"Cr3C2N2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.778,"d":9.234,"VBM_PBE":0.018,"CBM_PBE":0.018,"Eg_PBE":0.0,"VBM_PBE0":-0.715,"CBM_PBE0":-0.715,"Eg_PBE0":0.0,"IsGap":0,"e":-71.858,"e_rel":-0.616},{"full_name":"Cr3C2N2H2_ABA_H","name":"Cr3C2N2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.711,"d":9.608,"VBM_PBE":-0.016,"CBM_PBE":-0.016,"Eg_PBE":0.0,"VBM_PBE0":-0.095,"CBM_PBE0":-0.095,"Eg_PBE0":0.0,"IsGap":0,"e":-71.888,"e_rel":-0.646},{"full_name":"Cr3C2N2H2_ABA_HMX","name":"Cr3C2N2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.707,"d":9.586,"VBM_PBE":-0.11,"CBM_PBE":-0.11,"Eg_PBE":0.0,"VBM_PBE0":0.417,"CBM_PBE0":0.417,"Eg_PBE0":0.0,"IsGap":0,"e":-72.233,"e_rel":-0.99},{"full_name":"Cr3C2N2H2_ABA_HX","name":"Cr3C2N2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.699,"d":9.585,"VBM_PBE":-0.13,"CBM_PBE":-0.13,"Eg_PBE":0.0,"VBM_PBE0":-0.65,"CBM_PBE0":0.042,"Eg_PBE0":0.692,"IsGap":1,"e":-72.589,"e_rel":-1.347},{"full_name":"Hf3C2N2H2_ABC_HM","name":"Hf3C2N2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.281,"d":9.669,"VBM_PBE":-0.892,"CBM_PBE":-0.892,"Eg_PBE":0.0,"VBM_PBE0":-0.839,"CBM_PBE0":-0.839,"Eg_PBE0":0.0,"IsGap":0,"e":-79.726,"e_rel":0.0},{"full_name":"Hf3C2N2H2_ABC_HMX","name":"Hf3C2N2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.277,"d":9.739,"VBM_PBE":-1.011,"CBM_PBE":-1.011,"Eg_PBE":0.0,"VBM_PBE0":-1.288,"CBM_PBE0":-0.748,"Eg_PBE0":0.54,"IsGap":1,"e":-79.233,"e_rel":0.493},{"full_name":"Hf3C2N2H2_ABC_HX","name":"Hf3C2N2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.26,"d":9.848,"VBM_PBE":-1.16,"CBM_PBE":-1.152,"Eg_PBE":0.008,"VBM_PBE0":-1.816,"CBM_PBE0":-0.694,"Eg_PBE0":1.122,"IsGap":1,"e":-78.731,"e_rel":0.995},{"full_name":"Hf3C2N2H2_ABA_H","name":"Hf3C2N2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.271,"d":10.047,"VBM_PBE":-0.637,"CBM_PBE":-0.637,"Eg_PBE":0.0,"VBM_PBE0":-1.014,"CBM_PBE0":-0.112,"Eg_PBE0":0.902,"IsGap":1,"e":-77.098,"e_rel":2.628},{"full_name":"Hf3C2N2H2_ABA_HMX","name":"Hf3C2N2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.248,"d":10.167,"VBM_PBE":-0.688,"CBM_PBE":-0.688,"Eg_PBE":0.0,"VBM_PBE0":-1.174,"CBM_PBE0":-0.114,"Eg_PBE0":1.06,"IsGap":1,"e":-76.632,"e_rel":3.094},{"full_name":"Hf3C2N2H2_ABA_HX","name":"Hf3C2N2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.232,"d":10.275,"VBM_PBE":-0.816,"CBM_PBE":-0.74,"Eg_PBE":0.076,"VBM_PBE0":-1.5,"CBM_PBE0":-0.096,"Eg_PBE0":1.404,"IsGap":1,"e":-76.189,"e_rel":3.537},{"full_name":"Mo3C2N2H2_ABC_HM","name":"Mo3C2N2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.045,"d":9.544,"VBM_PBE":0.282,"CBM_PBE":0.282,"Eg_PBE":0.0,"VBM_PBE0":0.295,"CBM_PBE0":0.295,"Eg_PBE0":0.0,"IsGap":0,"e":-74.514,"e_rel":0.0},{"full_name":"Mo3C2N2H2_ABC_HMX","name":"Mo3C2N2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.03,"d":9.596,"VBM_PBE":0.259,"CBM_PBE":0.259,"Eg_PBE":0.0,"VBM_PBE0":0.219,"CBM_PBE0":0.219,"Eg_PBE0":0.0,"IsGap":0,"e":-75.201,"e_rel":-0.687},{"full_name":"Mo3C2N2H2_ABC_HX","name":"Mo3C2N2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.969,"d":9.85,"VBM_PBE":0.282,"CBM_PBE":0.282,"Eg_PBE":0.0,"VBM_PBE0":0.185,"CBM_PBE0":0.185,"Eg_PBE0":0.0,"IsGap":0,"e":-75.905,"e_rel":-1.391},{"full_name":"Mo3C2N2H2_ABA_H","name":"Mo3C2N2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.919,"d":10.243,"VBM_PBE":0.111,"CBM_PBE":0.111,"Eg_PBE":0.0,"VBM_PBE0":0.105,"CBM_PBE0":0.105,"Eg_PBE0":0.0,"IsGap":0,"e":-75.625,"e_rel":-1.111},{"full_name":"Mo3C2N2H2_ABA_HMX","name":"Mo3C2N2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.921,"d":10.194,"VBM_PBE":0.093,"CBM_PBE":0.093,"Eg_PBE":0.0,"VBM_PBE0":0.002,"CBM_PBE0":0.002,"Eg_PBE0":0.0,"IsGap":0,"e":-76.229,"e_rel":-1.714},{"full_name":"Mo3C2N2H2_ABA_HX","name":"Mo3C2N2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.922,"d":10.141,"VBM_PBE":-0.114,"CBM_PBE":-0.032,"Eg_PBE":0.082,"VBM_PBE0":-0.55,"CBM_PBE0":0.244,"Eg_PBE0":0.794,"IsGap":1,"e":-76.85,"e_rel":-2.336},{"full_name":"Nb3C2N2H2_ABC_HM","name":"Nb3C2N2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.158,"d":9.616,"VBM_PBE":-0.467,"CBM_PBE":-0.467,"Eg_PBE":0.0,"VBM_PBE0":-0.333,"CBM_PBE0":-0.333,"Eg_PBE0":0.0,"IsGap":0,"e":-76.464,"e_rel":0.0},{"full_name":"Nb3C2N2H2_ABC_HMX","name":"Nb3C2N2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.134,"d":9.738,"VBM_PBE":-0.718,"CBM_PBE":-0.718,"Eg_PBE":0.0,"VBM_PBE0":-0.432,"CBM_PBE0":-0.432,"Eg_PBE0":0.0,"IsGap":0,"e":-76.397,"e_rel":0.067},{"full_name":"Nb3C2N2H2_ABC_HX","name":"Nb3C2N2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.111,"d":9.841,"VBM_PBE":-1.026,"CBM_PBE":-1.026,"Eg_PBE":0.0,"VBM_PBE0":-0.776,"CBM_PBE0":-0.42,"Eg_PBE0":0.356,"IsGap":1,"e":-76.432,"e_rel":0.032},{"full_name":"Nb3C2N2H2_ABA_H","name":"Nb3C2N2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.113,"d":10.085,"VBM_PBE":-0.254,"CBM_PBE":-0.254,"Eg_PBE":0.0,"VBM_PBE0":-0.155,"CBM_PBE0":-0.155,"Eg_PBE0":0.0,"IsGap":0,"e":-75.017,"e_rel":1.448},{"full_name":"Nb3C2N2H2_ABA_HMX","name":"Nb3C2N2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.091,"d":10.164,"VBM_PBE":-0.687,"CBM_PBE":-0.687,"Eg_PBE":0.0,"VBM_PBE0":-0.585,"CBM_PBE0":-0.585,"Eg_PBE0":0.0,"IsGap":0,"e":-75.035,"e_rel":1.429},{"full_name":"Nb3C2N2H2_ABA_HX","name":"Nb3C2N2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.079,"d":10.216,"VBM_PBE":-1.135,"CBM_PBE":-1.135,"Eg_PBE":0.0,"VBM_PBE0":-1.195,"CBM_PBE0":-1.195,"Eg_PBE0":0.0,"IsGap":0,"e":-75.046,"e_rel":1.418},{"full_name":"Sc3C2N2H2_ABC_HM","name":"Sc3C2N2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.336,"d":9.489,"VBM_PBE":-1.995,"CBM_PBE":-1.995,"Eg_PBE":0.0,"VBM_PBE0":-2.534,"CBM_PBE0":-2.534,"Eg_PBE0":0.0,"IsGap":0,"e":-64.554,"e_rel":0.0},{"full_name":"Sc3C2N2H2_ABC_HMX","name":"Sc3C2N2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.332,"d":9.545,"VBM_PBE":-1.931,"CBM_PBE":-1.931,"Eg_PBE":0.0,"VBM_PBE0":-2.468,"CBM_PBE0":-2.468,"Eg_PBE0":0.0,"IsGap":0,"e":-64.261,"e_rel":0.293},{"full_name":"Sc3C2N2H2_ABC_HX","name":"Sc3C2N2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.329,"d":9.624,"VBM_PBE":-1.919,"CBM_PBE":-1.919,"Eg_PBE":0.0,"VBM_PBE0":-2.373,"CBM_PBE0":-2.373,"Eg_PBE0":0.0,"IsGap":0,"e":-63.952,"e_rel":0.602},{"full_name":"Sc3C2N2H2_ABA_H","name":"Sc3C2N2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.511,"d":9.133,"VBM_PBE":-0.594,"CBM_PBE":-0.594,"Eg_PBE":0.0,"VBM_PBE0":-0.353,"CBM_PBE0":-0.353,"Eg_PBE0":0.0,"IsGap":0,"e":-64.679,"e_rel":-0.125},{"full_name":"Sc3C2N2H2_ABA_HMX","name":"Sc3C2N2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.505,"d":9.216,"VBM_PBE":-0.594,"CBM_PBE":-0.594,"Eg_PBE":0.0,"VBM_PBE0":-0.358,"CBM_PBE0":-0.358,"Eg_PBE0":0.0,"IsGap":0,"e":-64.505,"e_rel":0.05},{"full_name":"Sc3C2N2H2_ABA_HX","name":"Sc3C2N2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.499,"d":9.299,"VBM_PBE":-0.614,"CBM_PBE":-0.614,"Eg_PBE":0.0,"VBM_PBE0":-0.38,"CBM_PBE0":-0.38,"Eg_PBE0":0.0,"IsGap":0,"e":-64.318,"e_rel":0.236},{"full_name":"Ta3C2N2H2_ABC_HM","name":"Ta3C2N2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.139,"d":9.559,"VBM_PBE":-0.093,"CBM_PBE":-0.093,"Eg_PBE":0.0,"VBM_PBE0":0.077,"CBM_PBE0":0.077,"Eg_PBE0":0.0,"IsGap":0,"e":-82.705,"e_rel":0.0},{"full_name":"Ta3C2N2H2_ABC_HMX","name":"Ta3C2N2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.115,"d":9.685,"VBM_PBE":-0.388,"CBM_PBE":-0.388,"Eg_PBE":0.0,"VBM_PBE0":-0.043,"CBM_PBE0":-0.043,"Eg_PBE0":0.0,"IsGap":0,"e":-82.624,"e_rel":0.081},{"full_name":"Ta3C2N2H2_ABC_HX","name":"Ta3C2N2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.094,"d":9.798,"VBM_PBE":-0.596,"CBM_PBE":-0.596,"Eg_PBE":0.0,"VBM_PBE0":-0.162,"CBM_PBE0":-0.124,"Eg_PBE0":0.038,"IsGap":1,"e":-82.644,"e_rel":0.061},{"full_name":"Ta3C2N2H2_ABA_H","name":"Ta3C2N2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.09,"d":10.061,"VBM_PBE":0.07,"CBM_PBE":0.07,"Eg_PBE":0.0,"VBM_PBE0":0.148,"CBM_PBE0":0.148,"Eg_PBE0":0.0,"IsGap":0,"e":-81.266,"e_rel":1.44},{"full_name":"Ta3C2N2H2_ABA_HMX","name":"Ta3C2N2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.079,"d":10.116,"VBM_PBE":-0.298,"CBM_PBE":-0.298,"Eg_PBE":0.0,"VBM_PBE0":-0.284,"CBM_PBE0":-0.284,"Eg_PBE0":0.0,"IsGap":0,"e":-81.257,"e_rel":1.448},{"full_name":"Ta3C2N2H2_ABA_HX","name":"Ta3C2N2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.064,"d":10.186,"VBM_PBE":-0.694,"CBM_PBE":-0.694,"Eg_PBE":0.0,"VBM_PBE0":-0.945,"CBM_PBE0":-0.945,"Eg_PBE0":0.0,"IsGap":0,"e":-81.201,"e_rel":1.504},{"full_name":"Ti3C2N2H2_ABC_HM","name":"Ti3C2N2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.055,"d":9.256,"VBM_PBE":-0.833,"CBM_PBE":-0.833,"Eg_PBE":0.0,"VBM_PBE0":-0.683,"CBM_PBE0":-0.683,"Eg_PBE0":0.0,"IsGap":0,"e":-72.122,"e_rel":0.0},{"full_name":"Ti3C2N2H2_ABC_HMX","name":"Ti3C2N2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.048,"d":9.33,"VBM_PBE":-0.939,"CBM_PBE":-0.939,"Eg_PBE":0.0,"VBM_PBE0":-0.916,"CBM_PBE0":-0.63,"Eg_PBE0":0.286,"IsGap":1,"e":-71.66,"e_rel":0.462},{"full_name":"Ti3C2N2H2_ABC_HX","name":"Ti3C2N2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.042,"d":9.393,"VBM_PBE":-1.076,"CBM_PBE":-1.076,"Eg_PBE":0.0,"VBM_PBE0":-1.438,"CBM_PBE0":-0.53,"Eg_PBE0":0.908,"IsGap":1,"e":-71.218,"e_rel":0.904},{"full_name":"Ti3C2N2H2_ABA_H","name":"Ti3C2N2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.044,"d":9.633,"VBM_PBE":-0.683,"CBM_PBE":-0.683,"Eg_PBE":0.0,"VBM_PBE0":-0.802,"CBM_PBE0":-0.104,"Eg_PBE0":0.698,"IsGap":1,"e":-69.884,"e_rel":2.238},{"full_name":"Ti3C2N2H2_ABA_HMX","name":"Ti3C2N2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.029,"d":9.734,"VBM_PBE":-0.691,"CBM_PBE":-0.691,"Eg_PBE":0.0,"VBM_PBE0":-1.026,"CBM_PBE0":-0.05,"Eg_PBE0":0.976,"IsGap":1,"e":-69.492,"e_rel":2.63},{"full_name":"Ti3C2N2H2_ABA_HX","name":"Ti3C2N2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.016,"d":9.824,"VBM_PBE":-0.806,"CBM_PBE":-0.758,"Eg_PBE":0.048,"VBM_PBE0":-1.178,"CBM_PBE0":0.0,"Eg_PBE0":1.178,"IsGap":1,"e":-69.1,"e_rel":3.022},{"full_name":"V3C2N2H2_ABC_HM","name":"V3C2N2H2","n":2,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.905,"d":9.1,"VBM_PBE":-0.307,"CBM_PBE":-0.307,"Eg_PBE":0.0,"VBM_PBE0":-0.329,"CBM_PBE0":-0.329,"Eg_PBE0":0.0,"IsGap":0,"e":-73.04,"e_rel":0.0},{"full_name":"V3C2N2H2_ABC_HMX","name":"V3C2N2H2","n":2,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.898,"d":9.155,"VBM_PBE":-0.474,"CBM_PBE":-0.474,"Eg_PBE":0.0,"VBM_PBE0":-0.42,"CBM_PBE0":-0.42,"Eg_PBE0":0.0,"IsGap":0,"e":-72.894,"e_rel":0.145},{"full_name":"V3C2N2H2_ABC_HX","name":"V3C2N2H2","n":2,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.878,"d":9.265,"VBM_PBE":-0.674,"CBM_PBE":-0.674,"Eg_PBE":0.0,"VBM_PBE0":-0.607,"CBM_PBE0":-0.607,"Eg_PBE0":0.0,"IsGap":0,"e":-72.761,"e_rel":0.278},{"full_name":"V3C2N2H2_ABA_H","name":"V3C2N2H2","n":2,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.847,"d":9.579,"VBM_PBE":-0.303,"CBM_PBE":-0.303,"Eg_PBE":0.0,"VBM_PBE0":-0.486,"CBM_PBE0":-0.486,"Eg_PBE0":0.0,"IsGap":0,"e":-71.945,"e_rel":1.094},{"full_name":"V3C2N2H2_ABA_HMX","name":"V3C2N2H2","n":2,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.838,"d":9.633,"VBM_PBE":-0.491,"CBM_PBE":-0.491,"Eg_PBE":0.0,"VBM_PBE0":-0.81,"CBM_PBE0":-0.81,"Eg_PBE0":0.0,"IsGap":0,"e":-71.902,"e_rel":1.137},{"full_name":"V3C2N2H2_ABA_HX","name":"V3C2N2H2","n":2,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.835,"d":9.656,"VBM_PBE":-0.79,"CBM_PBE":-0.79,"Eg_PBE":0.0,"VBM_PBE0":-0.956,"CBM_PBE0":-0.304,"Eg_PBE0":0.652,"IsGap":1,"e":-71.823,"e_rel":1.217},{"full_name":"W3C2N2H2_ABC_HM","name":"W3C2N2H2","n":2,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.066,"d":9.463,"VBM_PBE":0.414,"CBM_PBE":0.414,"Eg_PBE":0.0,"VBM_PBE0":0.534,"CBM_PBE0":0.534,"Eg_PBE0":0.0,"IsGap":0,"e":-80.588,"e_rel":0.0},{"full_name":"W3C2N2H2_ABC_HMX","name":"W3C2N2H2","n":2,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.037,"d":9.6,"VBM_PBE":0.412,"CBM_PBE":0.412,"Eg_PBE":0.0,"VBM_PBE0":0.476,"CBM_PBE0":0.476,"Eg_PBE0":0.0,"IsGap":0,"e":-81.279,"e_rel":-0.691},{"full_name":"W3C2N2H2_ABC_HX","name":"W3C2N2H2","n":2,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.952,"d":10.011,"VBM_PBE":0.594,"CBM_PBE":0.594,"Eg_PBE":0.0,"VBM_PBE0":0.507,"CBM_PBE0":0.507,"Eg_PBE0":0.0,"IsGap":0,"e":-82.015,"e_rel":-1.427},{"full_name":"W3C2N2H2_ABA_H","name":"W3C2N2H2","n":2,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.924,"d":10.28,"VBM_PBE":0.229,"CBM_PBE":0.229,"Eg_PBE":0.0,"VBM_PBE0":0.299,"CBM_PBE0":0.299,"Eg_PBE0":0.0,"IsGap":0,"e":-82.087,"e_rel":-1.499},{"full_name":"W3C2N2H2_ABA_HMX","name":"W3C2N2H2","n":2,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.927,"d":10.228,"VBM_PBE":0.262,"CBM_PBE":0.262,"Eg_PBE":0.0,"VBM_PBE0":0.291,"CBM_PBE0":0.291,"Eg_PBE0":0.0,"IsGap":0,"e":-82.789,"e_rel":-2.202},{"full_name":"W3C2N2H2_ABA_HX","name":"W3C2N2H2","n":2,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.929,"d":10.174,"VBM_PBE":0.008,"CBM_PBE":0.278,"Eg_PBE":0.27,"VBM_PBE0":-0.272,"CBM_PBE0":0.596,"Eg_PBE0":0.868,"IsGap":1,"e":-83.558,"e_rel":-2.971},{"full_name":"Y3C2N2H2_ABC_HM","name":"Y3C2N2H2","n":2,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.611,"d":10.059,"VBM_PBE":-2.071,"CBM_PBE":-2.071,"Eg_PBE":0.0,"VBM_PBE0":-2.563,"CBM_PBE0":-2.186,"Eg_PBE0":0.377,"IsGap":1,"e":-64.223,"e_rel":0.0},{"full_name":"Y3C2N2H2_ABC_HMX","name":"Y3C2N2H2","n":2,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.598,"d":10.164,"VBM_PBE":-2.051,"CBM_PBE":-2.051,"Eg_PBE":0.0,"VBM_PBE0":-2.384,"CBM_PBE0":-2.384,"Eg_PBE0":0.0,"IsGap":0,"e":-63.946,"e_rel":0.277},{"full_name":"Y3C2N2H2_ABC_HX","name":"Y3C2N2H2","n":2,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.598,"d":10.25,"VBM_PBE":-2.042,"CBM_PBE":-2.042,"Eg_PBE":0.0,"VBM_PBE0":-2.569,"CBM_PBE0":-1.974,"Eg_PBE0":0.595,"IsGap":1,"e":-63.674,"e_rel":0.549},{"full_name":"Y3C2N2H2_ABA_H","name":"Y3C2N2H2","n":2,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.601,"d":10.507,"VBM_PBE":-1.747,"CBM_PBE":-1.747,"Eg_PBE":0.0,"VBM_PBE0":-1.919,"CBM_PBE0":-1.919,"Eg_PBE0":0.0,"IsGap":0,"e":-63.064,"e_rel":1.159},{"full_name":"Y3C2N2H2_ABA_HMX","name":"Y3C2N2H2","n":2,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.773,"d":9.604,"VBM_PBE":-0.458,"CBM_PBE":-0.458,"Eg_PBE":0.0,"VBM_PBE0":-0.312,"CBM_PBE0":-0.312,"Eg_PBE0":0.0,"IsGap":0,"e":-63.796,"e_rel":0.427},{"full_name":"Y3C2N2H2_ABA_HX","name":"Y3C2N2H2","n":2,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.764,"d":9.68,"VBM_PBE":-0.482,"CBM_PBE":-0.482,"Eg_PBE":0.0,"VBM_PBE0":-0.418,"CBM_PBE0":-0.418,"Eg_PBE0":0.0,"IsGap":0,"e":-63.688,"e_rel":0.535},{"full_name":"Zr3C2N2H2_ABC_HM","name":"Zr3C2N2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.339,"d":9.782,"VBM_PBE":-1.179,"CBM_PBE":-1.179,"Eg_PBE":0.0,"VBM_PBE0":-1.163,"CBM_PBE0":-1.163,"Eg_PBE0":0.0,"IsGap":0,"e":-74.365,"e_rel":0.0},{"full_name":"Zr3C2N2H2_ABC_HMX","name":"Zr3C2N2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.331,"d":9.848,"VBM_PBE":-1.258,"CBM_PBE":-1.258,"Eg_PBE":0.0,"VBM_PBE0":-1.53,"CBM_PBE0":-1.016,"Eg_PBE0":0.514,"IsGap":1,"e":-73.94,"e_rel":0.424},{"full_name":"Zr3C2N2H2_ABC_HX","name":"Zr3C2N2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.317,"d":9.94,"VBM_PBE":-1.452,"CBM_PBE":-1.368,"Eg_PBE":0.084,"VBM_PBE0":-2.048,"CBM_PBE0":-0.94,"Eg_PBE0":1.108,"IsGap":1,"e":-73.522,"e_rel":0.843},{"full_name":"Zr3C2N2H2_ABA_H","name":"Zr3C2N2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.314,"d":10.205,"VBM_PBE":-0.939,"CBM_PBE":-0.939,"Eg_PBE":0.0,"VBM_PBE0":-1.282,"CBM_PBE0":-0.436,"Eg_PBE0":0.846,"IsGap":1,"e":-71.78,"e_rel":2.585},{"full_name":"Zr3C2N2H2_ABA_HMX","name":"Zr3C2N2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.298,"d":10.306,"VBM_PBE":-0.98,"CBM_PBE":-0.98,"Eg_PBE":0.0,"VBM_PBE0":-1.412,"CBM_PBE0":-0.428,"Eg_PBE0":0.984,"IsGap":1,"e":-71.442,"e_rel":2.923},{"full_name":"Zr3C2N2H2_ABA_HX","name":"Zr3C2N2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.275,"d":10.409,"VBM_PBE":-1.024,"CBM_PBE":-0.96,"Eg_PBE":0.064,"VBM_PBE0":-1.568,"CBM_PBE0":-0.358,"Eg_PBE0":1.21,"IsGap":1,"e":-71.104,"e_rel":3.26},{"full_name":"Cr3N2N2H2_ABC_HM","name":"Cr3N2N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.918,"d":9.012,"VBM_PBE":-0.089,"CBM_PBE":-0.089,"Eg_PBE":0.0,"VBM_PBE0":-1.344,"CBM_PBE0":-1.344,"Eg_PBE0":0.0,"IsGap":0,"e":-71.683,"e_rel":0.0},{"full_name":"Cr3N2N2H2_ABC_HMX","name":"Cr3N2N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.784,"d":9.345,"VBM_PBE":1.694,"CBM_PBE":1.694,"Eg_PBE":0.0,"VBM_PBE0":0.884,"CBM_PBE0":0.884,"Eg_PBE0":0.0,"IsGap":0,"e":-71.757,"e_rel":-0.074},{"full_name":"Cr3N2N2H2_ABC_HX","name":"Cr3N2N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.707,"d":9.457,"VBM_PBE":2.358,"CBM_PBE":2.358,"Eg_PBE":0.0,"VBM_PBE0":2.284,"CBM_PBE0":2.284,"Eg_PBE0":0.0,"IsGap":0,"e":-72.045,"e_rel":-0.362},{"full_name":"Cr3N2N2H2_ABA_H","name":"Cr3N2N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.702,"d":9.515,"VBM_PBE":0.501,"CBM_PBE":0.501,"Eg_PBE":0.0,"VBM_PBE0":-0.144,"CBM_PBE0":0.764,"Eg_PBE0":0.908,"IsGap":1,"e":-72.462,"e_rel":-0.779},{"full_name":"Cr3N2N2H2_ABA_HMX","name":"Cr3N2N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.692,"d":9.523,"VBM_PBE":0.829,"CBM_PBE":0.829,"Eg_PBE":0.0,"VBM_PBE0":0.752,"CBM_PBE0":0.752,"Eg_PBE0":0.0,"IsGap":0,"e":-72.746,"e_rel":-1.063},{"full_name":"Cr3N2N2H2_ABA_HX","name":"Cr3N2N2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.685,"d":9.516,"VBM_PBE":0.983,"CBM_PBE":0.983,"Eg_PBE":0.0,"VBM_PBE0":0.465,"CBM_PBE0":0.465,"Eg_PBE0":0.0,"IsGap":0,"e":-72.895,"e_rel":-1.212},{"full_name":"Hf3N2N2H2_ABC_HM","name":"Hf3N2N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.23,"d":9.505,"VBM_PBE":0.146,"CBM_PBE":0.146,"Eg_PBE":0.0,"VBM_PBE0":0.563,"CBM_PBE0":0.563,"Eg_PBE0":0.0,"IsGap":0,"e":-81.423,"e_rel":0.0},{"full_name":"Hf3N2N2H2_ABC_HMX","name":"Hf3N2N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.214,"d":9.608,"VBM_PBE":-0.089,"CBM_PBE":-0.089,"Eg_PBE":0.0,"VBM_PBE0":0.207,"CBM_PBE0":0.207,"Eg_PBE0":0.0,"IsGap":0,"e":-81.18,"e_rel":0.243},{"full_name":"Hf3N2N2H2_ABC_HX","name":"Hf3N2N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.191,"d":9.743,"VBM_PBE":-0.302,"CBM_PBE":-0.302,"Eg_PBE":0.0,"VBM_PBE0":-0.247,"CBM_PBE0":-0.247,"Eg_PBE0":0.0,"IsGap":0,"e":-80.885,"e_rel":0.538},{"full_name":"Hf3N2N2H2_ABA_H","name":"Hf3N2N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.192,"d":9.953,"VBM_PBE":0.477,"CBM_PBE":0.477,"Eg_PBE":0.0,"VBM_PBE0":0.963,"CBM_PBE0":0.963,"Eg_PBE0":0.0,"IsGap":0,"e":-79.96,"e_rel":1.464},{"full_name":"Hf3N2N2H2_ABA_HMX","name":"Hf3N2N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.171,"d":10.053,"VBM_PBE":0.113,"CBM_PBE":0.113,"Eg_PBE":0.0,"VBM_PBE0":0.212,"CBM_PBE0":0.514,"Eg_PBE0":0.302,"IsGap":1,"e":-79.617,"e_rel":1.806},{"full_name":"Hf3N2N2H2_ABA_HX","name":"Hf3N2N2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.149,"d":10.147,"VBM_PBE":-0.144,"CBM_PBE":-0.144,"Eg_PBE":0.0,"VBM_PBE0":-0.041,"CBM_PBE0":-0.041,"Eg_PBE0":0.0,"IsGap":0,"e":-79.31,"e_rel":2.114},{"full_name":"Mo3N2N2H2_ABC_HM","name":"Mo3N2N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.858,"d":10.419,"VBM_PBE":0.406,"CBM_PBE":0.406,"Eg_PBE":0.0,"VBM_PBE0":0.439,"CBM_PBE0":0.439,"Eg_PBE0":0.0,"IsGap":0,"e":-74.214,"e_rel":0.0},{"full_name":"Mo3N2N2H2_ABC_HMX","name":"Mo3N2N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.864,"d":10.391,"VBM_PBE":0.94,"CBM_PBE":0.94,"Eg_PBE":0.0,"VBM_PBE0":1.01,"CBM_PBE0":1.01,"Eg_PBE0":0.0,"IsGap":0,"e":-74.801,"e_rel":-0.587},{"full_name":"Mo3N2N2H2_ABC_HX","name":"Mo3N2N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.879,"d":10.228,"VBM_PBE":1.499,"CBM_PBE":1.499,"Eg_PBE":0.0,"VBM_PBE0":1.775,"CBM_PBE0":1.775,"Eg_PBE0":0.0,"IsGap":0,"e":-75.278,"e_rel":-1.064},{"full_name":"Mo3N2N2H2_ABA_H","name":"Mo3N2N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.87,"d":10.362,"VBM_PBE":0.567,"CBM_PBE":0.567,"Eg_PBE":0.0,"VBM_PBE0":0.491,"CBM_PBE0":0.491,"Eg_PBE0":0.0,"IsGap":0,"e":-75.52,"e_rel":-1.306},{"full_name":"Mo3N2N2H2_ABA_HMX","name":"Mo3N2N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.88,"d":10.299,"VBM_PBE":1.078,"CBM_PBE":1.078,"Eg_PBE":0.0,"VBM_PBE0":1.17,"CBM_PBE0":1.17,"Eg_PBE0":0.0,"IsGap":0,"e":-75.786,"e_rel":-1.572},{"full_name":"Mo3N2N2H2_ABA_HX","name":"Mo3N2N2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.908,"d":10.126,"VBM_PBE":1.392,"CBM_PBE":1.392,"Eg_PBE":0.0,"VBM_PBE0":1.669,"CBM_PBE0":1.669,"Eg_PBE0":0.0,"IsGap":0,"e":-75.768,"e_rel":-1.554},{"full_name":"Nb3N2N2H2_ABC_HM","name":"Nb3N2N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.134,"d":9.497,"VBM_PBE":-0.256,"CBM_PBE":-0.256,"Eg_PBE":0.0,"VBM_PBE0":-0.144,"CBM_PBE0":-0.144,"Eg_PBE0":0.0,"IsGap":0,"e":-76.466,"e_rel":0.0},{"full_name":"Nb3N2N2H2_ABC_HMX","name":"Nb3N2N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.105,"d":9.643,"VBM_PBE":-0.273,"CBM_PBE":-0.273,"Eg_PBE":0.0,"VBM_PBE0":-0.283,"CBM_PBE0":-0.283,"Eg_PBE0":0.0,"IsGap":0,"e":-76.758,"e_rel":-0.292},{"full_name":"Nb3N2N2H2_ABC_HX","name":"Nb3N2N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.062,"d":9.861,"VBM_PBE":-0.256,"CBM_PBE":-0.256,"Eg_PBE":0.0,"VBM_PBE0":-0.285,"CBM_PBE0":-0.285,"Eg_PBE0":0.0,"IsGap":0,"e":-76.963,"e_rel":-0.496},{"full_name":"Nb3N2N2H2_ABA_H","name":"Nb3N2N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.997,"d":10.367,"VBM_PBE":-0.71,"CBM_PBE":-0.71,"Eg_PBE":0.0,"VBM_PBE0":-0.789,"CBM_PBE0":-0.789,"Eg_PBE0":0.0,"IsGap":0,"e":-76.366,"e_rel":0.1},{"full_name":"Nb3N2N2H2_ABA_HMX","name":"Nb3N2N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.0,"d":10.317,"VBM_PBE":-0.728,"CBM_PBE":-0.728,"Eg_PBE":0.0,"VBM_PBE0":-0.803,"CBM_PBE0":-0.803,"Eg_PBE0":0.0,"IsGap":0,"e":-76.741,"e_rel":-0.275},{"full_name":"Nb3N2N2H2_ABA_HX","name":"Nb3N2N2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.0,"d":10.279,"VBM_PBE":-0.814,"CBM_PBE":-0.814,"Eg_PBE":0.0,"VBM_PBE0":-0.929,"CBM_PBE0":-0.929,"Eg_PBE0":0.0,"IsGap":0,"e":-77.134,"e_rel":-0.667},{"full_name":"Sc3N2N2H2_ABC_HM","name":"Sc3N2N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.221,"d":9.493,"VBM_PBE":-2.553,"CBM_PBE":-2.553,"Eg_PBE":0.0,"VBM_PBE0":-3.109,"CBM_PBE0":-3.109,"Eg_PBE0":0.0,"IsGap":0,"e":-69.239,"e_rel":0.0},{"full_name":"Sc3N2N2H2_ABC_HMX","name":"Sc3N2N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.211,"d":9.606,"VBM_PBE":-2.603,"CBM_PBE":-2.603,"Eg_PBE":0.0,"VBM_PBE0":-3.202,"CBM_PBE0":-3.202,"Eg_PBE0":0.0,"IsGap":0,"e":-68.771,"e_rel":0.468},{"full_name":"Sc3N2N2H2_ABC_HX","name":"Sc3N2N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.212,"d":9.635,"VBM_PBE":-2.631,"CBM_PBE":-2.631,"Eg_PBE":0.0,"VBM_PBE0":-3.304,"CBM_PBE0":-3.304,"Eg_PBE0":0.0,"IsGap":0,"e":-68.26,"e_rel":0.979},{"full_name":"Sc3N2N2H2_ABA_H","name":"Sc3N2N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.226,"d":9.716,"VBM_PBE":-2.292,"CBM_PBE":-2.292,"Eg_PBE":0.0,"VBM_PBE0":-3.249,"CBM_PBE0":-1.93,"Eg_PBE0":1.319,"IsGap":1,"e":-67.698,"e_rel":1.541},{"full_name":"Sc3N2N2H2_ABA_HMX","name":"Sc3N2N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.248,"d":9.711,"VBM_PBE":-2.006,"CBM_PBE":-1.87,"Eg_PBE":0.136,"VBM_PBE0":-3.139,"CBM_PBE0":-1.082,"Eg_PBE0":2.057,"IsGap":1,"e":-67.421,"e_rel":1.818},{"full_name":"Sc3N2N2H2_ABA_HX","name":"Sc3N2N2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.23,"d":9.796,"VBM_PBE":-2.22,"CBM_PBE":-1.786,"Eg_PBE":0.434,"VBM_PBE0":-3.437,"CBM_PBE0":-0.896,"Eg_PBE0":2.541,"IsGap":1,"e":-67.16,"e_rel":2.079},{"full_name":"Ta3N2N2H2_ABC_HM","name":"Ta3N2N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.122,"d":9.404,"VBM_PBE":0.248,"CBM_PBE":0.248,"Eg_PBE":0.0,"VBM_PBE0":0.35,"CBM_PBE0":0.35,"Eg_PBE0":0.0,"IsGap":0,"e":-82.209,"e_rel":0.0},{"full_name":"Ta3N2N2H2_ABC_HMX","name":"Ta3N2N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.088,"d":9.584,"VBM_PBE":0.273,"CBM_PBE":0.273,"Eg_PBE":0.0,"VBM_PBE0":0.301,"CBM_PBE0":0.301,"Eg_PBE0":0.0,"IsGap":0,"e":-82.485,"e_rel":-0.276},{"full_name":"Ta3N2N2H2_ABC_HX","name":"Ta3N2N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.043,"d":9.825,"VBM_PBE":0.242,"CBM_PBE":0.242,"Eg_PBE":0.0,"VBM_PBE0":0.157,"CBM_PBE0":0.157,"Eg_PBE0":0.0,"IsGap":0,"e":-82.66,"e_rel":-0.451},{"full_name":"Ta3N2N2H2_ABA_H","name":"Ta3N2N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.977,"d":10.348,"VBM_PBE":-0.431,"CBM_PBE":-0.431,"Eg_PBE":0.0,"VBM_PBE0":-0.423,"CBM_PBE0":-0.423,"Eg_PBE0":0.0,"IsGap":0,"e":-82.218,"e_rel":-0.01},{"full_name":"Ta3N2N2H2_ABA_HMX","name":"Ta3N2N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.985,"d":10.303,"VBM_PBE":-0.296,"CBM_PBE":-0.296,"Eg_PBE":0.0,"VBM_PBE0":-0.417,"CBM_PBE0":-0.417,"Eg_PBE0":0.0,"IsGap":0,"e":-82.638,"e_rel":-0.429},{"full_name":"Ta3N2N2H2_ABA_HX","name":"Ta3N2N2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.988,"d":10.271,"VBM_PBE":-0.393,"CBM_PBE":-0.393,"Eg_PBE":0.0,"VBM_PBE0":-0.54,"CBM_PBE0":-0.54,"Eg_PBE0":0.0,"IsGap":0,"e":-83.077,"e_rel":-0.869},{"full_name":"Ti3N2N2H2_ABC_HM","name":"Ti3N2N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.007,"d":9.14,"VBM_PBE":-0.156,"CBM_PBE":-0.156,"Eg_PBE":0.0,"VBM_PBE0":0.258,"CBM_PBE0":0.258,"Eg_PBE0":0.0,"IsGap":0,"e":-74.245,"e_rel":0.0},{"full_name":"Ti3N2N2H2_ABC_HMX","name":"Ti3N2N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.986,"d":9.268,"VBM_PBE":-0.28,"CBM_PBE":-0.28,"Eg_PBE":0.0,"VBM_PBE0":-0.008,"CBM_PBE0":-0.008,"Eg_PBE0":0.0,"IsGap":0,"e":-73.955,"e_rel":0.29},{"full_name":"Ti3N2N2H2_ABC_HX","name":"Ti3N2N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.973,"d":9.362,"VBM_PBE":-0.446,"CBM_PBE":-0.446,"Eg_PBE":0.0,"VBM_PBE0":-0.397,"CBM_PBE0":-0.397,"Eg_PBE0":0.0,"IsGap":0,"e":-73.63,"e_rel":0.615},{"full_name":"Ti3N2N2H2_ABA_H","name":"Ti3N2N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.979,"d":9.477,"VBM_PBE":0.013,"CBM_PBE":0.013,"Eg_PBE":0.0,"VBM_PBE0":0.443,"CBM_PBE0":0.443,"Eg_PBE0":0.0,"IsGap":0,"e":-73.186,"e_rel":1.06},{"full_name":"Ti3N2N2H2_ABA_HMX","name":"Ti3N2N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.96,"d":9.58,"VBM_PBE":-0.181,"CBM_PBE":-0.181,"Eg_PBE":0.0,"VBM_PBE0":0.073,"CBM_PBE0":0.073,"Eg_PBE0":0.0,"IsGap":0,"e":-72.845,"e_rel":1.4},{"full_name":"Ti3N2N2H2_ABA_HX","name":"Ti3N2N2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.945,"d":9.67,"VBM_PBE":-0.376,"CBM_PBE":-0.376,"Eg_PBE":0.0,"VBM_PBE0":-0.326,"CBM_PBE0":-0.326,"Eg_PBE0":0.0,"IsGap":0,"e":-72.538,"e_rel":1.708},{"full_name":"V3N2N2H2_ABC_HM","name":"V3N2N2H2","n":2,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.884,"d":9.047,"VBM_PBE":-0.084,"CBM_PBE":-0.084,"Eg_PBE":0.0,"VBM_PBE0":0.064,"CBM_PBE0":0.064,"Eg_PBE0":0.0,"IsGap":0,"e":-73.661,"e_rel":0.0},{"full_name":"V3N2N2H2_ABC_HMX","name":"V3N2N2H2","n":2,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.864,"d":9.13,"VBM_PBE":-0.166,"CBM_PBE":-0.166,"Eg_PBE":0.0,"VBM_PBE0":-0.295,"CBM_PBE0":-0.295,"Eg_PBE0":0.0,"IsGap":0,"e":-73.835,"e_rel":-0.174},{"full_name":"V3N2N2H2_ABC_HX","name":"V3N2N2H2","n":2,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.822,"d":9.316,"VBM_PBE":-0.156,"CBM_PBE":-0.156,"Eg_PBE":0.0,"VBM_PBE0":-0.808,"CBM_PBE0":-0.15,"Eg_PBE0":0.658,"IsGap":1,"e":-73.977,"e_rel":-0.315},{"full_name":"V3N2N2H2_ABA_H","name":"V3N2N2H2","n":2,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.778,"d":9.633,"VBM_PBE":-0.074,"CBM_PBE":-0.074,"Eg_PBE":0.0,"VBM_PBE0":-0.011,"CBM_PBE0":-0.011,"Eg_PBE0":0.0,"IsGap":0,"e":-73.848,"e_rel":-0.187},{"full_name":"V3N2N2H2_ABA_HMX","name":"V3N2N2H2","n":2,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.766,"d":9.658,"VBM_PBE":-0.402,"CBM_PBE":-0.402,"Eg_PBE":0.0,"VBM_PBE0":-0.288,"CBM_PBE0":-0.288,"Eg_PBE0":0.0,"IsGap":0,"e":-74.056,"e_rel":-0.395},{"full_name":"V3N2N2H2_ABA_HX","name":"V3N2N2H2","n":2,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.76,"d":9.663,"VBM_PBE":-0.504,"CBM_PBE":-0.504,"Eg_PBE":0.0,"VBM_PBE0":-0.503,"CBM_PBE0":-0.503,"Eg_PBE0":0.0,"IsGap":0,"e":-74.281,"e_rel":-0.62},{"full_name":"W3N2N2H2_ABC_HM","name":"W3N2N2H2","n":2,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.849,"d":10.574,"VBM_PBE":0.4,"CBM_PBE":0.4,"Eg_PBE":0.0,"VBM_PBE0":0.41,"CBM_PBE0":0.41,"Eg_PBE0":0.0,"IsGap":0,"e":-79.79,"e_rel":0.0},{"full_name":"W3N2N2H2_ABC_HMX","name":"W3N2N2H2","n":2,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.857,"d":10.545,"VBM_PBE":1.011,"CBM_PBE":1.011,"Eg_PBE":0.0,"VBM_PBE0":1.139,"CBM_PBE0":1.139,"Eg_PBE0":0.0,"IsGap":0,"e":-80.469,"e_rel":-0.68},{"full_name":"W3N2N2H2_ABC_HX","name":"W3N2N2H2","n":2,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.87,"d":10.41,"VBM_PBE":3.132,"CBM_PBE":3.132,"Eg_PBE":0.0,"VBM_PBE0":3.281,"CBM_PBE0":3.281,"Eg_PBE0":0.0,"IsGap":0,"e":-80.906,"e_rel":-1.116},{"full_name":"W3N2N2H2_ABA_H","name":"W3N2N2H2","n":2,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.862,"d":10.517,"VBM_PBE":0.508,"CBM_PBE":0.508,"Eg_PBE":0.0,"VBM_PBE0":0.449,"CBM_PBE0":0.449,"Eg_PBE0":0.0,"IsGap":0,"e":-81.197,"e_rel":-1.407},{"full_name":"W3N2N2H2_ABA_HMX","name":"W3N2N2H2","n":2,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.882,"d":10.393,"VBM_PBE":1.0,"CBM_PBE":1.0,"Eg_PBE":0.0,"VBM_PBE0":1.206,"CBM_PBE0":1.206,"Eg_PBE0":0.0,"IsGap":0,"e":-81.46,"e_rel":-1.67},{"full_name":"W3N2N2H2_ABA_HX","name":"W3N2N2H2","n":2,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.912,"d":10.208,"VBM_PBE":1.354,"CBM_PBE":1.354,"Eg_PBE":0.0,"VBM_PBE0":1.64,"CBM_PBE0":1.64,"Eg_PBE0":0.0,"IsGap":0,"e":-81.272,"e_rel":-1.483},{"full_name":"Y3N2N2H2_ABC_HM","name":"Y3N2N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.518,"d":10.011,"VBM_PBE":-2.611,"CBM_PBE":-2.611,"Eg_PBE":0.0,"VBM_PBE0":-3.203,"CBM_PBE0":-3.203,"Eg_PBE0":0.0,"IsGap":0,"e":-68.679,"e_rel":0.0},{"full_name":"Y3N2N2H2_ABC_HMX","name":"Y3N2N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.496,"d":10.141,"VBM_PBE":-2.625,"CBM_PBE":-2.625,"Eg_PBE":0.0,"VBM_PBE0":-3.273,"CBM_PBE0":-3.273,"Eg_PBE0":0.0,"IsGap":0,"e":-68.305,"e_rel":0.375},{"full_name":"Y3N2N2H2_ABC_HX","name":"Y3N2N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.491,"d":10.195,"VBM_PBE":-2.665,"CBM_PBE":-2.665,"Eg_PBE":0.0,"VBM_PBE0":-3.619,"CBM_PBE0":-3.147,"Eg_PBE0":0.472,"IsGap":1,"e":-67.963,"e_rel":0.716},{"full_name":"Y3N2N2H2_ABA_H","name":"Y3N2N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.496,"d":10.321,"VBM_PBE":-2.383,"CBM_PBE":-2.383,"Eg_PBE":0.0,"VBM_PBE0":-3.629,"CBM_PBE0":-1.958,"Eg_PBE0":1.671,"IsGap":1,"e":-67.18,"e_rel":1.499},{"full_name":"Y3N2N2H2_ABA_HMX","name":"Y3N2N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.507,"d":10.315,"VBM_PBE":-2.36,"CBM_PBE":-2.1,"Eg_PBE":0.26,"VBM_PBE0":-3.551,"CBM_PBE0":-1.366,"Eg_PBE0":2.185,"IsGap":1,"e":-67.011,"e_rel":1.669},{"full_name":"Y3N2N2H2_ABA_HX","name":"Y3N2N2H2","n":2,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.498,"d":10.378,"VBM_PBE":-2.468,"CBM_PBE":-1.976,"Eg_PBE":0.492,"VBM_PBE0":-3.713,"CBM_PBE0":-1.116,"Eg_PBE0":2.597,"IsGap":1,"e":-66.823,"e_rel":1.856},{"full_name":"Zr3N2N2H2_ABC_HM","name":"Zr3N2N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.285,"d":9.629,"VBM_PBE":-0.319,"CBM_PBE":-0.319,"Eg_PBE":0.0,"VBM_PBE0":0.058,"CBM_PBE0":0.058,"Eg_PBE0":0.0,"IsGap":0,"e":-76.339,"e_rel":0.0},{"full_name":"Zr3N2N2H2_ABC_HMX","name":"Zr3N2N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.267,"d":9.737,"VBM_PBE":-0.488,"CBM_PBE":-0.488,"Eg_PBE":0.0,"VBM_PBE0":-0.127,"CBM_PBE0":-0.127,"Eg_PBE0":0.0,"IsGap":0,"e":-76.111,"e_rel":0.228},{"full_name":"Zr3N2N2H2_ABC_HX","name":"Zr3N2N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.251,"d":9.844,"VBM_PBE":-0.58,"CBM_PBE":-0.58,"Eg_PBE":0.0,"VBM_PBE0":-0.43,"CBM_PBE0":-0.43,"Eg_PBE0":0.0,"IsGap":0,"e":-75.867,"e_rel":0.472},{"full_name":"Zr3N2N2H2_ABA_H","name":"Zr3N2N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.245,"d":10.065,"VBM_PBE":-0.038,"CBM_PBE":-0.038,"Eg_PBE":0.0,"VBM_PBE0":0.15,"CBM_PBE0":0.51,"Eg_PBE0":0.36,"IsGap":1,"e":-74.953,"e_rel":1.386},{"full_name":"Zr3N2N2H2_ABA_HMX","name":"Zr3N2N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.222,"d":10.169,"VBM_PBE":-0.264,"CBM_PBE":-0.264,"Eg_PBE":0.0,"VBM_PBE0":-0.278,"CBM_PBE0":0.132,"Eg_PBE0":0.41,"IsGap":1,"e":-74.692,"e_rel":1.647},{"full_name":"Zr3N2N2H2_ABA_HX","name":"Zr3N2N2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.201,"d":10.248,"VBM_PBE":-0.46,"CBM_PBE":-0.46,"Eg_PBE":0.0,"VBM_PBE0":-0.262,"CBM_PBE0":0.096,"Eg_PBE0":0.358,"IsGap":1,"e":-74.476,"e_rel":1.863},{"full_name":"Cr3C2O2_ABC_HM","name":"Cr3C2O2","n":2,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.855,"d":6.846,"VBM_PBE":-3.399,"CBM_PBE":-3.399,"Eg_PBE":0.0,"VBM_PBE0":-4.493,"CBM_PBE0":-4.493,"Eg_PBE0":0.0,"IsGap":0,"e":-61.484,"e_rel":0.0},{"full_name":"Cr3C2O2_ABC_HMX","name":"Cr3C2O2","n":2,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.784,"d":7.079,"VBM_PBE":-3.872,"CBM_PBE":-3.872,"Eg_PBE":0.0,"VBM_PBE0":-4.352,"CBM_PBE0":-4.352,"Eg_PBE0":0.0,"IsGap":0,"e":-61.366,"e_rel":0.118},{"full_name":"Cr3C2O2_ABC_HX","name":"Cr3C2O2","n":2,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.737,"d":7.239,"VBM_PBE":-4.294,"CBM_PBE":-4.294,"Eg_PBE":0.0,"VBM_PBE0":-5.112,"CBM_PBE0":-5.112,"Eg_PBE0":0.0,"IsGap":0,"e":-61.445,"e_rel":0.039},{"full_name":"Cr3C2O2_ABA_H","name":"Cr3C2O2","n":2,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.699,"d":7.46,"VBM_PBE":-3.552,"CBM_PBE":-3.552,"Eg_PBE":0.0,"VBM_PBE0":-4.035,"CBM_PBE0":-2.709,"Eg_PBE0":1.326,"IsGap":1,"e":-61.89,"e_rel":-0.406},{"full_name":"Cr3C2O2_ABA_HMX","name":"Cr3C2O2","n":2,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.678,"d":7.526,"VBM_PBE":-3.804,"CBM_PBE":-3.804,"Eg_PBE":0.0,"VBM_PBE0":-4.153,"CBM_PBE0":-3.615,"Eg_PBE0":0.538,"IsGap":1,"e":-62.103,"e_rel":-0.619},{"full_name":"Cr3C2O2_ABA_HX","name":"Cr3C2O2","n":2,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.661,"d":7.573,"VBM_PBE":-3.978,"CBM_PBE":-3.978,"Eg_PBE":0.0,"VBM_PBE0":-5.189,"CBM_PBE0":-4.475,"Eg_PBE0":0.714,"IsGap":1,"e":-62.343,"e_rel":-0.859},{"full_name":"Hf3C2O2_ABC_HM","name":"Hf3C2O2","n":2,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.258,"d":7.344,"VBM_PBE":-2.356,"CBM_PBE":-2.356,"Eg_PBE":0.0,"VBM_PBE0":-2.899,"CBM_PBE0":-2.056,"Eg_PBE0":0.843,"IsGap":1,"e":-71.677,"e_rel":0.0},{"full_name":"Hf3C2O2_ABC_HMX","name":"Hf3C2O2","n":2,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.235,"d":7.516,"VBM_PBE":-2.703,"CBM_PBE":-2.703,"Eg_PBE":0.0,"VBM_PBE0":-3.371,"CBM_PBE0":-2.436,"Eg_PBE0":0.935,"IsGap":1,"e":-70.731,"e_rel":0.946},{"full_name":"Hf3C2O2_ABC_HX","name":"Hf3C2O2","n":2,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.216,"d":7.661,"VBM_PBE":-2.977,"CBM_PBE":-2.791,"Eg_PBE":0.186,"VBM_PBE0":-3.875,"CBM_PBE0":-2.557,"Eg_PBE0":1.318,"IsGap":1,"e":-69.817,"e_rel":1.86},{"full_name":"Hf3C2O2_ABA_H","name":"Hf3C2O2","n":2,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.246,"d":7.687,"VBM_PBE":-2.08,"CBM_PBE":-2.076,"Eg_PBE":0.004,"VBM_PBE0":-2.871,"CBM_PBE0":-1.59,"Eg_PBE0":1.281,"IsGap":1,"e":-69.38,"e_rel":2.298},{"full_name":"Hf3C2O2_ABA_HMX","name":"Hf3C2O2","n":2,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.218,"d":7.865,"VBM_PBE":-2.422,"CBM_PBE":-2.194,"Eg_PBE":0.228,"VBM_PBE0":-3.237,"CBM_PBE0":-1.752,"Eg_PBE0":1.485,"IsGap":1,"e":-68.431,"e_rel":3.246},{"full_name":"Hf3C2O2_ABA_HX","name":"Hf3C2O2","n":2,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.182,"d":8.076,"VBM_PBE":-2.671,"CBM_PBE":-2.364,"Eg_PBE":0.307,"VBM_PBE0":-3.585,"CBM_PBE0":-1.968,"Eg_PBE0":1.617,"IsGap":1,"e":-67.446,"e_rel":4.231},{"full_name":"Mo3C2O2_ABC_HM","name":"Mo3C2O2","n":2,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.055,"d":7.239,"VBM_PBE":-2.546,"CBM_PBE":-2.546,"Eg_PBE":0.0,"VBM_PBE0":-2.837,"CBM_PBE0":-2.837,"Eg_PBE0":0.0,"IsGap":0,"e":-64.444,"e_rel":0.0},{"full_name":"Mo3C2O2_ABC_HMX","name":"Mo3C2O2","n":2,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.013,"d":7.45,"VBM_PBE":-2.829,"CBM_PBE":-2.829,"Eg_PBE":0.0,"VBM_PBE0":-3.296,"CBM_PBE0":-3.296,"Eg_PBE0":0.0,"IsGap":0,"e":-64.893,"e_rel":-0.449},{"full_name":"Mo3C2O2_ABC_HX","name":"Mo3C2O2","n":2,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.909,"d":7.943,"VBM_PBE":-3.464,"CBM_PBE":-3.464,"Eg_PBE":0.0,"VBM_PBE0":-3.946,"CBM_PBE0":-3.946,"Eg_PBE0":0.0,"IsGap":0,"e":-65.555,"e_rel":-1.112},{"full_name":"Mo3C2O2_ABA_H","name":"Mo3C2O2","n":2,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.906,"d":8.092,"VBM_PBE":-2.874,"CBM_PBE":-2.874,"Eg_PBE":0.0,"VBM_PBE0":-3.264,"CBM_PBE0":-3.264,"Eg_PBE0":0.0,"IsGap":0,"e":-65.607,"e_rel":-1.163},{"full_name":"Mo3C2O2_ABA_HMX","name":"Mo3C2O2","n":2,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.899,"d":8.088,"VBM_PBE":-3.115,"CBM_PBE":-3.115,"Eg_PBE":0.0,"VBM_PBE0":-3.54,"CBM_PBE0":-3.54,"Eg_PBE0":0.0,"IsGap":0,"e":-66.159,"e_rel":-1.715},{"full_name":"Mo3C2O2_ABA_HX","name":"Mo3C2O2","n":2,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.888,"d":8.091,"VBM_PBE":-3.542,"CBM_PBE":-3.542,"Eg_PBE":0.0,"VBM_PBE0":-4.515,"CBM_PBE0":-3.641,"Eg_PBE0":0.874,"IsGap":1,"e":-66.726,"e_rel":-2.283},{"full_name":"Nb3C2O2_ABC_HM","name":"Nb3C2O2","n":2,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.145,"d":7.349,"VBM_PBE":-2.677,"CBM_PBE":-2.677,"Eg_PBE":0.0,"VBM_PBE0":-2.786,"CBM_PBE0":-2.786,"Eg_PBE0":0.0,"IsGap":0,"e":-67.202,"e_rel":0.0},{"full_name":"Nb3C2O2_ABC_HMX","name":"Nb3C2O2","n":2,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.123,"d":7.476,"VBM_PBE":-3.031,"CBM_PBE":-3.031,"Eg_PBE":0.0,"VBM_PBE0":-3.162,"CBM_PBE0":-3.162,"Eg_PBE0":0.0,"IsGap":0,"e":-66.903,"e_rel":0.298},{"full_name":"Nb3C2O2_ABC_HX","name":"Nb3C2O2","n":2,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.091,"d":7.652,"VBM_PBE":-3.738,"CBM_PBE":-3.738,"Eg_PBE":0.0,"VBM_PBE0":-3.801,"CBM_PBE0":-3.801,"Eg_PBE0":0.0,"IsGap":0,"e":-66.707,"e_rel":0.495},{"full_name":"Nb3C2O2_ABA_H","name":"Nb3C2O2","n":2,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.1,"d":7.818,"VBM_PBE":-2.321,"CBM_PBE":-2.321,"Eg_PBE":0.0,"VBM_PBE0":-2.384,"CBM_PBE0":-2.384,"Eg_PBE0":0.0,"IsGap":0,"e":-65.982,"e_rel":1.22},{"full_name":"Nb3C2O2_ABA_HMX","name":"Nb3C2O2","n":2,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.065,"d":8.006,"VBM_PBE":-2.9,"CBM_PBE":-2.9,"Eg_PBE":0.0,"VBM_PBE0":-3.037,"CBM_PBE0":-3.037,"Eg_PBE0":0.0,"IsGap":0,"e":-65.708,"e_rel":1.493},{"full_name":"Nb3C2O2_ABA_HX","name":"Nb3C2O2","n":2,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.038,"d":8.142,"VBM_PBE":-3.552,"CBM_PBE":-3.552,"Eg_PBE":0.0,"VBM_PBE0":-4.089,"CBM_PBE0":-4.089,"Eg_PBE0":0.0,"IsGap":0,"e":-65.414,"e_rel":1.788},{"full_name":"Sc3C2O2_ABC_HM","name":"Sc3C2O2","n":2,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.284,"d":7.204,"VBM_PBE":-3.666,"CBM_PBE":-3.666,"Eg_PBE":0.0,"VBM_PBE0":-3.97,"CBM_PBE0":-3.97,"Eg_PBE0":0.0,"IsGap":0,"e":-56.679,"e_rel":0.0},{"full_name":"Sc3C2O2_ABC_HMX","name":"Sc3C2O2","n":2,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.36,"d":6.785,"VBM_PBE":-2.506,"CBM_PBE":-2.506,"Eg_PBE":0.0,"VBM_PBE0":-2.326,"CBM_PBE0":-2.326,"Eg_PBE0":0.0,"IsGap":0,"e":-56.65,"e_rel":0.029},{"full_name":"Sc3C2O2_ABC_HX","name":"Sc3C2O2","n":2,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.399,"d":6.486,"VBM_PBE":-1.848,"CBM_PBE":-1.848,"Eg_PBE":0.0,"VBM_PBE0":-1.624,"CBM_PBE0":-1.624,"Eg_PBE0":0.0,"IsGap":0,"e":-56.392,"e_rel":0.288},{"full_name":"Sc3C2O2_ABA_H","name":"Sc3C2O2","n":2,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.457,"d":6.679,"VBM_PBE":-1.752,"CBM_PBE":-1.752,"Eg_PBE":0.0,"VBM_PBE0":-1.543,"CBM_PBE0":-1.543,"Eg_PBE0":0.0,"IsGap":0,"e":-56.669,"e_rel":0.01},{"full_name":"Sc3C2O2_ABA_HMX","name":"Sc3C2O2","n":2,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.452,"d":6.816,"VBM_PBE":-1.791,"CBM_PBE":-1.791,"Eg_PBE":0.0,"VBM_PBE0":-1.564,"CBM_PBE0":-1.564,"Eg_PBE0":0.0,"IsGap":0,"e":-56.356,"e_rel":0.323},{"full_name":"Sc3C2O2_ABA_HX","name":"Sc3C2O2","n":2,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.438,"d":6.964,"VBM_PBE":-1.902,"CBM_PBE":-1.902,"Eg_PBE":0.0,"VBM_PBE0":-1.695,"CBM_PBE0":-1.695,"Eg_PBE0":0.0,"IsGap":0,"e":-56.094,"e_rel":0.586},{"full_name":"Ta3C2O2_ABC_HM","name":"Ta3C2O2","n":2,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.132,"d":7.282,"VBM_PBE":-2.072,"CBM_PBE":-2.072,"Eg_PBE":0.0,"VBM_PBE0":-2.049,"CBM_PBE0":-2.049,"Eg_PBE0":0.0,"IsGap":0,"e":-73.489,"e_rel":0.0},{"full_name":"Ta3C2O2_ABC_HMX","name":"Ta3C2O2","n":2,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.1,"d":7.469,"VBM_PBE":-2.53,"CBM_PBE":-2.53,"Eg_PBE":0.0,"VBM_PBE0":-2.549,"CBM_PBE0":-2.549,"Eg_PBE0":0.0,"IsGap":0,"e":-73.15,"e_rel":0.339},{"full_name":"Ta3C2O2_ABC_HX","name":"Ta3C2O2","n":2,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.069,"d":7.638,"VBM_PBE":-3.342,"CBM_PBE":-3.342,"Eg_PBE":0.0,"VBM_PBE0":-3.369,"CBM_PBE0":-3.369,"Eg_PBE0":0.0,"IsGap":0,"e":-72.957,"e_rel":0.532},{"full_name":"Ta3C2O2_ABA_H","name":"Ta3C2O2","n":2,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.074,"d":7.831,"VBM_PBE":-1.781,"CBM_PBE":-1.781,"Eg_PBE":0.0,"VBM_PBE0":-1.801,"CBM_PBE0":-1.801,"Eg_PBE0":0.0,"IsGap":0,"e":-72.292,"e_rel":1.197},{"full_name":"Ta3C2O2_ABA_HMX","name":"Ta3C2O2","n":2,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.047,"d":7.985,"VBM_PBE":-2.503,"CBM_PBE":-2.503,"Eg_PBE":0.0,"VBM_PBE0":-2.656,"CBM_PBE0":-2.656,"Eg_PBE0":0.0,"IsGap":0,"e":-71.973,"e_rel":1.516},{"full_name":"Ta3C2O2_ABA_HX","name":"Ta3C2O2","n":2,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.019,"d":8.127,"VBM_PBE":-3.287,"CBM_PBE":-3.287,"Eg_PBE":0.0,"VBM_PBE0":-3.839,"CBM_PBE0":-3.839,"Eg_PBE0":0.0,"IsGap":0,"e":-71.574,"e_rel":1.915},{"full_name":"Ti3C2O2_ABC_HM","name":"Ti3C2O2","n":2,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.027,"d":6.982,"VBM_PBE":-2.926,"CBM_PBE":-2.926,"Eg_PBE":0.0,"VBM_PBE0":-2.961,"CBM_PBE0":-2.679,"Eg_PBE0":0.282,"IsGap":1,"e":-63.733,"e_rel":0.0},{"full_name":"Ti3C2O2_ABC_HMX","name":"Ti3C2O2","n":2,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.012,"d":7.11,"VBM_PBE":-3.124,"CBM_PBE":-3.124,"Eg_PBE":0.0,"VBM_PBE0":-3.743,"CBM_PBE0":-2.817,"Eg_PBE0":0.926,"IsGap":1,"e":-62.973,"e_rel":0.76},{"full_name":"Ti3C2O2_ABC_HX","name":"Ti3C2O2","n":2,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.002,"d":7.212,"VBM_PBE":-3.051,"CBM_PBE":-3.051,"Eg_PBE":0.0,"VBM_PBE0":-3.387,"CBM_PBE0":-2.845,"Eg_PBE0":0.542,"IsGap":1,"e":-62.234,"e_rel":1.499},{"full_name":"Ti3C2O2_ABA_H","name":"Ti3C2O2","n":2,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.025,"d":7.261,"VBM_PBE":-2.706,"CBM_PBE":-2.706,"Eg_PBE":0.0,"VBM_PBE0":-3.361,"CBM_PBE0":-2.278,"Eg_PBE0":1.083,"IsGap":1,"e":-61.882,"e_rel":1.851},{"full_name":"Ti3C2O2_ABA_HMX","name":"Ti3C2O2","n":2,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.006,"d":7.41,"VBM_PBE":-2.685,"CBM_PBE":-2.685,"Eg_PBE":0.0,"VBM_PBE0":-3.299,"CBM_PBE0":-2.306,"Eg_PBE0":0.993,"IsGap":1,"e":-61.105,"e_rel":2.628},{"full_name":"Ti3C2O2_ABA_HX","name":"Ti3C2O2","n":2,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.978,"d":7.601,"VBM_PBE":-2.726,"CBM_PBE":-2.726,"Eg_PBE":0.0,"VBM_PBE0":-3.229,"CBM_PBE0":-2.416,"Eg_PBE0":0.813,"IsGap":1,"e":-60.297,"e_rel":3.437},{"full_name":"V3C2O2_ABC_HM","name":"V3C2O2","n":2,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.895,"d":6.864,"VBM_PBE":-3.364,"CBM_PBE":-3.364,"Eg_PBE":0.0,"VBM_PBE0":-4.064,"CBM_PBE0":-4.064,"Eg_PBE0":0.0,"IsGap":0,"e":-63.553,"e_rel":0.0},{"full_name":"V3C2O2_ABC_HMX","name":"V3C2O2","n":2,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.877,"d":6.981,"VBM_PBE":-3.538,"CBM_PBE":-3.538,"Eg_PBE":0.0,"VBM_PBE0":-3.881,"CBM_PBE0":-3.881,"Eg_PBE0":0.0,"IsGap":0,"e":-63.271,"e_rel":0.282},{"full_name":"V3C2O2_ABC_HX","name":"V3C2O2","n":2,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.846,"d":7.145,"VBM_PBE":-3.876,"CBM_PBE":-3.876,"Eg_PBE":0.0,"VBM_PBE0":-4.233,"CBM_PBE0":-4.233,"Eg_PBE0":0.0,"IsGap":0,"e":-62.921,"e_rel":0.632},{"full_name":"V3C2O2_ABA_H","name":"V3C2O2","n":2,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.859,"d":7.248,"VBM_PBE":-2.949,"CBM_PBE":-2.949,"Eg_PBE":0.0,"VBM_PBE0":-3.513,"CBM_PBE0":-3.513,"Eg_PBE0":0.0,"IsGap":0,"e":-62.871,"e_rel":0.682},{"full_name":"V3C2O2_ABA_HMX","name":"V3C2O2","n":2,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.818,"d":7.47,"VBM_PBE":-3.268,"CBM_PBE":-3.268,"Eg_PBE":0.0,"VBM_PBE0":-3.865,"CBM_PBE0":-3.865,"Eg_PBE0":0.0,"IsGap":0,"e":-62.51,"e_rel":1.044},{"full_name":"V3C2O2_ABA_HX","name":"V3C2O2","n":2,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.793,"d":7.596,"VBM_PBE":-3.71,"CBM_PBE":-3.71,"Eg_PBE":0.0,"VBM_PBE0":-4.761,"CBM_PBE0":-4.093,"Eg_PBE0":0.668,"IsGap":1,"e":-62.174,"e_rel":1.379},{"full_name":"W3C2O2_ABC_HM","name":"W3C2O2","n":2,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.068,"d":7.218,"VBM_PBE":-2.111,"CBM_PBE":-2.111,"Eg_PBE":0.0,"VBM_PBE0":-2.39,"CBM_PBE0":-2.39,"Eg_PBE0":0.0,"IsGap":0,"e":-70.494,"e_rel":0.0},{"full_name":"W3C2O2_ABC_HMX","name":"W3C2O2","n":2,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.023,"d":7.467,"VBM_PBE":-2.498,"CBM_PBE":-2.498,"Eg_PBE":0.0,"VBM_PBE0":-2.729,"CBM_PBE0":-2.729,"Eg_PBE0":0.0,"IsGap":0,"e":-70.962,"e_rel":-0.469},{"full_name":"W3C2O2_ABC_HX","name":"W3C2O2","n":2,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.906,"d":8.046,"VBM_PBE":-3.174,"CBM_PBE":-3.174,"Eg_PBE":0.0,"VBM_PBE0":-3.553,"CBM_PBE0":-3.553,"Eg_PBE0":0.0,"IsGap":0,"e":-71.738,"e_rel":-1.245},{"full_name":"W3C2O2_ABA_H","name":"W3C2O2","n":2,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.907,"d":8.16,"VBM_PBE":-2.741,"CBM_PBE":-2.741,"Eg_PBE":0.0,"VBM_PBE0":-3.046,"CBM_PBE0":-3.046,"Eg_PBE0":0.0,"IsGap":0,"e":-71.988,"e_rel":-1.494},{"full_name":"W3C2O2_ABA_HMX","name":"W3C2O2","n":2,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.902,"d":8.151,"VBM_PBE":-2.96,"CBM_PBE":-2.96,"Eg_PBE":0.0,"VBM_PBE0":-3.302,"CBM_PBE0":-3.302,"Eg_PBE0":0.0,"IsGap":0,"e":-72.684,"e_rel":-2.19},{"full_name":"W3C2O2_ABA_HX","name":"W3C2O2","n":2,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.895,"d":8.143,"VBM_PBE":-3.575,"CBM_PBE":-3.233,"Eg_PBE":0.342,"VBM_PBE0":-4.191,"CBM_PBE0":-3.233,"Eg_PBE0":0.958,"IsGap":1,"e":-73.464,"e_rel":-2.97},{"full_name":"Y3C2O2_ABC_HM","name":"Y3C2O2","n":2,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.564,"d":7.753,"VBM_PBE":-3.007,"CBM_PBE":-3.007,"Eg_PBE":0.0,"VBM_PBE0":-3.244,"CBM_PBE0":-3.244,"Eg_PBE0":0.0,"IsGap":0,"e":-56.464,"e_rel":0.0},{"full_name":"Y3C2O2_ABC_HMX","name":"Y3C2O2","n":2,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.658,"d":7.189,"VBM_PBE":-1.879,"CBM_PBE":-1.879,"Eg_PBE":0.0,"VBM_PBE0":-1.821,"CBM_PBE0":-1.821,"Eg_PBE0":0.0,"IsGap":0,"e":-56.365,"e_rel":0.1},{"full_name":"Y3C2O2_ABC_HX","name":"Y3C2O2","n":2,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.679,"d":7.0,"VBM_PBE":-1.691,"CBM_PBE":-1.691,"Eg_PBE":0.0,"VBM_PBE0":-1.561,"CBM_PBE0":-1.561,"Eg_PBE0":0.0,"IsGap":0,"e":-55.937,"e_rel":0.528},{"full_name":"Y3C2O2_ABA_H","name":"Y3C2O2","n":2,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.549,"d":8.092,"VBM_PBE":-2.706,"CBM_PBE":-2.706,"Eg_PBE":0.0,"VBM_PBE0":-2.631,"CBM_PBE0":-2.631,"Eg_PBE0":0.0,"IsGap":0,"e":-55.49,"e_rel":0.974},{"full_name":"Y3C2O2_ABA_HMX","name":"Y3C2O2","n":2,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.739,"d":7.215,"VBM_PBE":-1.123,"CBM_PBE":-1.123,"Eg_PBE":0.0,"VBM_PBE0":-0.962,"CBM_PBE0":-0.962,"Eg_PBE0":0.0,"IsGap":0,"e":-55.784,"e_rel":0.68},{"full_name":"Y3C2O2_ABA_HX","name":"Y3C2O2","n":2,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.695,"d":7.359,"VBM_PBE":-1.294,"CBM_PBE":-1.294,"Eg_PBE":0.0,"VBM_PBE0":-1.245,"CBM_PBE0":-1.245,"Eg_PBE0":0.0,"IsGap":0,"e":-55.476,"e_rel":0.988},{"full_name":"Zr3C2O2_ABC_HM","name":"Zr3C2O2","n":2,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.312,"d":7.449,"VBM_PBE":-2.579,"CBM_PBE":-2.579,"Eg_PBE":0.0,"VBM_PBE0":-3.033,"CBM_PBE0":-2.31,"Eg_PBE0":0.723,"IsGap":1,"e":-66.267,"e_rel":0.0},{"full_name":"Zr3C2O2_ABC_HMX","name":"Zr3C2O2","n":2,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.292,"d":7.61,"VBM_PBE":-2.881,"CBM_PBE":-2.881,"Eg_PBE":0.0,"VBM_PBE0":-3.563,"CBM_PBE0":-2.609,"Eg_PBE0":0.954,"IsGap":1,"e":-65.448,"e_rel":0.819},{"full_name":"Zr3C2O2_ABC_HX","name":"Zr3C2O2","n":2,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.272,"d":7.747,"VBM_PBE":-2.973,"CBM_PBE":-2.941,"Eg_PBE":0.032,"VBM_PBE0":-3.751,"CBM_PBE0":-2.719,"Eg_PBE0":1.032,"IsGap":1,"e":-64.651,"e_rel":1.616},{"full_name":"Zr3C2O2_ABA_H","name":"Zr3C2O2","n":2,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.298,"d":7.801,"VBM_PBE":-2.364,"CBM_PBE":-2.282,"Eg_PBE":0.082,"VBM_PBE0":-3.121,"CBM_PBE0":-1.812,"Eg_PBE0":1.309,"IsGap":1,"e":-64.018,"e_rel":2.249},{"full_name":"Zr3C2O2_ABA_HMX","name":"Zr3C2O2","n":2,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.271,"d":7.965,"VBM_PBE":-2.557,"CBM_PBE":-2.37,"Eg_PBE":0.187,"VBM_PBE0":-3.339,"CBM_PBE0":-1.94,"Eg_PBE0":1.399,"IsGap":1,"e":-63.242,"e_rel":3.024},{"full_name":"Zr3C2O2_ABA_HX","name":"Zr3C2O2","n":2,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.234,"d":8.171,"VBM_PBE":-2.585,"CBM_PBE":-2.519,"Eg_PBE":0.066,"VBM_PBE0":-3.331,"CBM_PBE0":-2.136,"Eg_PBE0":1.195,"IsGap":1,"e":-62.418,"e_rel":3.849},{"full_name":"Cr3N2O2_ABC_HM","name":"Cr3N2O2","n":2,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.871,"d":6.819,"VBM_PBE":-3.209,"CBM_PBE":-3.209,"Eg_PBE":0.0,"VBM_PBE0":-4.543,"CBM_PBE0":-4.543,"Eg_PBE0":0.0,"IsGap":0,"e":-62.213,"e_rel":0.0},{"full_name":"Cr3N2O2_ABC_HMX","name":"Cr3N2O2","n":2,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.754,"d":7.353,"VBM_PBE":-3.411,"CBM_PBE":-3.411,"Eg_PBE":0.0,"VBM_PBE0":-4.84,"CBM_PBE0":-4.84,"Eg_PBE0":0.0,"IsGap":0,"e":-61.716,"e_rel":0.497},{"full_name":"Cr3N2O2_ABC_HX","name":"Cr3N2O2","n":2,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.659,"d":7.508,"VBM_PBE":-3.318,"CBM_PBE":-3.318,"Eg_PBE":0.0,"VBM_PBE0":-3.84,"CBM_PBE0":-3.84,"Eg_PBE0":0.0,"IsGap":0,"e":-61.735,"e_rel":0.478},{"full_name":"Cr3N2O2_ABA_H","name":"Cr3N2O2","n":2,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.685,"d":7.383,"VBM_PBE":-3.09,"CBM_PBE":-3.09,"Eg_PBE":0.0,"VBM_PBE0":-3.275,"CBM_PBE0":-3.275,"Eg_PBE0":0.0,"IsGap":0,"e":-62.415,"e_rel":-0.202},{"full_name":"Cr3N2O2_ABA_HMX","name":"Cr3N2O2","n":2,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.662,"d":7.458,"VBM_PBE":-2.847,"CBM_PBE":-2.847,"Eg_PBE":0.0,"VBM_PBE0":-3.587,"CBM_PBE0":-3.587,"Eg_PBE0":0.0,"IsGap":0,"e":-62.604,"e_rel":-0.391},{"full_name":"Cr3N2O2_ABA_HX","name":"Cr3N2O2","n":2,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.651,"d":7.481,"VBM_PBE":-3.002,"CBM_PBE":-3.002,"Eg_PBE":0.0,"VBM_PBE0":-3.633,"CBM_PBE0":-3.353,"Eg_PBE0":0.28,"IsGap":1,"e":-62.692,"e_rel":-0.479},{"full_name":"Hf3N2O2_ABC_HM","name":"Hf3N2O2","n":2,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.199,"d":7.251,"VBM_PBE":-1.283,"CBM_PBE":-1.283,"Eg_PBE":0.0,"VBM_PBE0":-1.17,"CBM_PBE0":-1.17,"Eg_PBE0":0.0,"IsGap":0,"e":-73.21,"e_rel":0.0},{"full_name":"Hf3N2O2_ABC_HMX","name":"Hf3N2O2","n":2,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.184,"d":7.389,"VBM_PBE":-1.609,"CBM_PBE":-1.609,"Eg_PBE":0.0,"VBM_PBE0":-1.341,"CBM_PBE0":-1.341,"Eg_PBE0":0.0,"IsGap":0,"e":-72.621,"e_rel":0.589},{"full_name":"Hf3N2O2_ABC_HX","name":"Hf3N2O2","n":2,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.146,"d":7.646,"VBM_PBE":-2.435,"CBM_PBE":-2.435,"Eg_PBE":0.0,"VBM_PBE0":-2.883,"CBM_PBE0":-2.883,"Eg_PBE0":0.0,"IsGap":0,"e":-71.941,"e_rel":1.269},{"full_name":"Hf3N2O2_ABA_H","name":"Hf3N2O2","n":2,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.182,"d":7.586,"VBM_PBE":-0.626,"CBM_PBE":-0.486,"Eg_PBE":0.14,"VBM_PBE0":-0.85,"CBM_PBE0":0.25,"Eg_PBE0":1.1,"IsGap":1,"e":-72.021,"e_rel":1.189},{"full_name":"Hf3N2O2_ABA_HMX","name":"Hf3N2O2","n":2,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.136,"d":7.851,"VBM_PBE":-1.675,"CBM_PBE":-1.675,"Eg_PBE":0.0,"VBM_PBE0":-2.106,"CBM_PBE0":-1.194,"Eg_PBE0":0.912,"IsGap":1,"e":-71.16,"e_rel":2.05},{"full_name":"Hf3N2O2_ABA_HX","name":"Hf3N2O2","n":2,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.1,"d":8.087,"VBM_PBE":-2.282,"CBM_PBE":-2.282,"Eg_PBE":0.0,"VBM_PBE0":-2.651,"CBM_PBE0":-2.268,"Eg_PBE0":0.383,"IsGap":1,"e":-70.297,"e_rel":2.913},{"full_name":"Mo3N2O2_ABC_HM","name":"Mo3N2O2","n":2,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.838,"d":8.326,"VBM_PBE":-2.554,"CBM_PBE":-2.554,"Eg_PBE":0.0,"VBM_PBE0":-2.934,"CBM_PBE0":-2.934,"Eg_PBE0":0.0,"IsGap":0,"e":-63.888,"e_rel":0.0},{"full_name":"Mo3N2O2_ABC_HMX","name":"Mo3N2O2","n":2,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.828,"d":8.382,"VBM_PBE":-2.307,"CBM_PBE":-2.307,"Eg_PBE":0.0,"VBM_PBE0":-2.658,"CBM_PBE0":-2.658,"Eg_PBE0":0.0,"IsGap":0,"e":-64.5,"e_rel":-0.612},{"full_name":"Mo3N2O2_ABC_HX","name":"Mo3N2O2","n":2,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.839,"d":8.237,"VBM_PBE":-1.869,"CBM_PBE":-1.869,"Eg_PBE":0.0,"VBM_PBE0":-1.967,"CBM_PBE0":-1.967,"Eg_PBE0":0.0,"IsGap":0,"e":-65.117,"e_rel":-1.229},{"full_name":"Mo3N2O2_ABA_H","name":"Mo3N2O2","n":2,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.852,"d":8.237,"VBM_PBE":-2.616,"CBM_PBE":-2.616,"Eg_PBE":0.0,"VBM_PBE0":-2.926,"CBM_PBE0":-2.926,"Eg_PBE0":0.0,"IsGap":0,"e":-65.229,"e_rel":-1.341},{"full_name":"Mo3N2O2_ABA_HMX","name":"Mo3N2O2","n":2,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.864,"d":8.145,"VBM_PBE":-2.083,"CBM_PBE":-2.083,"Eg_PBE":0.0,"VBM_PBE0":-2.376,"CBM_PBE0":-2.376,"Eg_PBE0":0.0,"IsGap":0,"e":-65.618,"e_rel":-1.73},{"full_name":"Mo3N2O2_ABA_HX","name":"Mo3N2O2","n":2,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.881,"d":8.041,"VBM_PBE":-1.722,"CBM_PBE":-1.722,"Eg_PBE":0.0,"VBM_PBE0":-1.855,"CBM_PBE0":-1.855,"Eg_PBE0":0.0,"IsGap":0,"e":-65.596,"e_rel":-1.708},{"full_name":"Nb3N2O2_ABC_HM","name":"Nb3N2O2","n":2,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.117,"d":7.295,"VBM_PBE":-2.373,"CBM_PBE":-2.373,"Eg_PBE":0.0,"VBM_PBE0":-2.377,"CBM_PBE0":-2.377,"Eg_PBE0":0.0,"IsGap":0,"e":-67.045,"e_rel":0.0},{"full_name":"Nb3N2O2_ABC_HMX","name":"Nb3N2O2","n":2,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.077,"d":7.511,"VBM_PBE":-2.796,"CBM_PBE":-2.796,"Eg_PBE":0.0,"VBM_PBE0":-2.998,"CBM_PBE0":-2.998,"Eg_PBE0":0.0,"IsGap":0,"e":-67.155,"e_rel":-0.11},{"full_name":"Nb3N2O2_ABC_HX","name":"Nb3N2O2","n":2,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.002,"d":7.912,"VBM_PBE":-3.353,"CBM_PBE":-3.353,"Eg_PBE":0.0,"VBM_PBE0":-3.999,"CBM_PBE0":-3.441,"Eg_PBE0":0.558,"IsGap":1,"e":-67.144,"e_rel":-0.099},{"full_name":"Nb3N2O2_ABA_H","name":"Nb3N2O2","n":2,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.986,"d":8.164,"VBM_PBE":-2.897,"CBM_PBE":-2.897,"Eg_PBE":0.0,"VBM_PBE0":-3.163,"CBM_PBE0":-3.163,"Eg_PBE0":0.0,"IsGap":0,"e":-66.913,"e_rel":0.132},{"full_name":"Nb3N2O2_ABA_HMX","name":"Nb3N2O2","n":2,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.979,"d":8.168,"VBM_PBE":-3.173,"CBM_PBE":-3.173,"Eg_PBE":0.0,"VBM_PBE0":-3.492,"CBM_PBE0":-3.492,"Eg_PBE0":0.0,"IsGap":0,"e":-67.29,"e_rel":-0.245},{"full_name":"Nb3N2O2_ABA_HX","name":"Nb3N2O2","n":2,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.972,"d":8.161,"VBM_PBE":-3.489,"CBM_PBE":-3.489,"Eg_PBE":0.0,"VBM_PBE0":-3.937,"CBM_PBE0":-3.937,"Eg_PBE0":0.0,"IsGap":0,"e":-67.647,"e_rel":-0.602},{"full_name":"Sc3N2O2_ABC_HM","name":"Sc3N2O2","n":2,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.216,"d":7.033,"VBM_PBE":-4.577,"CBM_PBE":-4.577,"Eg_PBE":0.0,"VBM_PBE0":-5.427,"CBM_PBE0":-5.427,"Eg_PBE0":0.0,"IsGap":0,"e":-61.51,"e_rel":0.0},{"full_name":"Sc3N2O2_ABC_HMX","name":"Sc3N2O2","n":2,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.212,"d":7.111,"VBM_PBE":-4.054,"CBM_PBE":-4.054,"Eg_PBE":0.0,"VBM_PBE0":-4.843,"CBM_PBE0":-3.659,"Eg_PBE0":1.184,"IsGap":1,"e":-60.875,"e_rel":0.635},{"full_name":"Sc3N2O2_ABC_HX","name":"Sc3N2O2","n":2,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.186,"d":7.295,"VBM_PBE":-4.137,"CBM_PBE":-4.137,"Eg_PBE":0.0,"VBM_PBE0":-4.667,"CBM_PBE0":-4.133,"Eg_PBE0":0.534,"IsGap":1,"e":-60.273,"e_rel":1.237},{"full_name":"Sc3N2O2_ABA_H","name":"Sc3N2O2","n":2,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.205,"d":7.28,"VBM_PBE":-4.01,"CBM_PBE":-4.01,"Eg_PBE":0.0,"VBM_PBE0":-4.969,"CBM_PBE0":-3.309,"Eg_PBE0":1.66,"IsGap":1,"e":-60.223,"e_rel":1.287},{"full_name":"Sc3N2O2_ABA_HMX","name":"Sc3N2O2","n":2,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.198,"d":7.385,"VBM_PBE":-3.661,"CBM_PBE":-3.311,"Eg_PBE":0.35,"VBM_PBE0":-5.009,"CBM_PBE0":-2.615,"Eg_PBE0":2.394,"IsGap":1,"e":-59.761,"e_rel":1.749},{"full_name":"Sc3N2O2_ABA_HX","name":"Sc3N2O2","n":2,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.178,"d":7.526,"VBM_PBE":-3.637,"CBM_PBE":-3.121,"Eg_PBE":0.516,"VBM_PBE0":-5.215,"CBM_PBE0":-2.474,"Eg_PBE0":2.741,"IsGap":1,"e":-59.281,"e_rel":2.229},{"full_name":"Ta3N2O2_ABC_HM","name":"Ta3N2O2","n":2,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.096,"d":7.244,"VBM_PBE":-1.803,"CBM_PBE":-1.803,"Eg_PBE":0.0,"VBM_PBE0":-1.845,"CBM_PBE0":-1.845,"Eg_PBE0":0.0,"IsGap":0,"e":-72.748,"e_rel":0.0},{"full_name":"Ta3N2O2_ABC_HMX","name":"Ta3N2O2","n":2,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.06,"d":7.46,"VBM_PBE":-2.164,"CBM_PBE":-2.164,"Eg_PBE":0.0,"VBM_PBE0":-2.397,"CBM_PBE0":-2.397,"Eg_PBE0":0.0,"IsGap":0,"e":-72.928,"e_rel":-0.18},{"full_name":"Ta3N2O2_ABC_HX","name":"Ta3N2O2","n":2,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.968,"d":7.976,"VBM_PBE":-2.93,"CBM_PBE":-2.93,"Eg_PBE":0.0,"VBM_PBE0":-3.531,"CBM_PBE0":-3.059,"Eg_PBE0":0.472,"IsGap":1,"e":-72.916,"e_rel":-0.167},{"full_name":"Ta3N2O2_ABA_H","name":"Ta3N2O2","n":2,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.962,"d":8.159,"VBM_PBE":-2.449,"CBM_PBE":-2.449,"Eg_PBE":0.0,"VBM_PBE0":-2.729,"CBM_PBE0":-2.729,"Eg_PBE0":0.0,"IsGap":0,"e":-72.73,"e_rel":0.018},{"full_name":"Ta3N2O2_ABA_HMX","name":"Ta3N2O2","n":2,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.957,"d":8.173,"VBM_PBE":-2.795,"CBM_PBE":-2.795,"Eg_PBE":0.0,"VBM_PBE0":-3.188,"CBM_PBE0":-3.188,"Eg_PBE0":0.0,"IsGap":0,"e":-73.213,"e_rel":-0.465},{"full_name":"Ta3N2O2_ABA_HX","name":"Ta3N2O2","n":2,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.952,"d":8.168,"VBM_PBE":-3.162,"CBM_PBE":-3.162,"Eg_PBE":0.0,"VBM_PBE0":-3.64,"CBM_PBE0":-3.64,"Eg_PBE0":0.0,"IsGap":0,"e":-73.637,"e_rel":-0.888},{"full_name":"Ti3N2O2_ABC_HM","name":"Ti3N2O2","n":2,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.986,"d":6.866,"VBM_PBE":-2.301,"CBM_PBE":-2.301,"Eg_PBE":0.0,"VBM_PBE0":-2.078,"CBM_PBE0":-2.078,"Eg_PBE0":0.0,"IsGap":0,"e":-65.765,"e_rel":0.0},{"full_name":"Ti3N2O2_ABC_HMX","name":"Ti3N2O2","n":2,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.965,"d":7.035,"VBM_PBE":-2.702,"CBM_PBE":-2.702,"Eg_PBE":0.0,"VBM_PBE0":-2.941,"CBM_PBE0":-2.3,"Eg_PBE0":0.641,"IsGap":1,"e":-65.154,"e_rel":0.611},{"full_name":"Ti3N2O2_ABC_HX","name":"Ti3N2O2","n":2,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.931,"d":7.268,"VBM_PBE":-3.057,"CBM_PBE":-3.057,"Eg_PBE":0.0,"VBM_PBE0":-3.678,"CBM_PBE0":-3.678,"Eg_PBE0":0.0,"IsGap":0,"e":-64.467,"e_rel":1.298},{"full_name":"Ti3N2O2_ABA_H","name":"Ti3N2O2","n":2,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.966,"d":7.14,"VBM_PBE":-1.896,"CBM_PBE":-1.76,"Eg_PBE":0.136,"VBM_PBE0":-2.18,"CBM_PBE0":-1.156,"Eg_PBE0":1.024,"IsGap":1,"e":-64.947,"e_rel":0.818},{"full_name":"Ti3N2O2_ABA_HMX","name":"Ti3N2O2","n":2,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.927,"d":7.393,"VBM_PBE":-2.49,"CBM_PBE":-2.49,"Eg_PBE":0.0,"VBM_PBE0":-3.025,"CBM_PBE0":-2.184,"Eg_PBE0":0.841,"IsGap":1,"e":-64.155,"e_rel":1.611},{"full_name":"Ti3N2O2_ABA_HX","name":"Ti3N2O2","n":2,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.893,"d":7.622,"VBM_PBE":-2.938,"CBM_PBE":-2.938,"Eg_PBE":0.0,"VBM_PBE0":-3.433,"CBM_PBE0":-3.433,"Eg_PBE0":0.0,"IsGap":0,"e":-63.442,"e_rel":2.324},{"full_name":"V3N2O2_ABC_HM","name":"V3N2O2","n":2,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.899,"d":6.759,"VBM_PBE":-2.945,"CBM_PBE":-2.945,"Eg_PBE":0.0,"VBM_PBE0":-4.07,"CBM_PBE0":-4.07,"Eg_PBE0":0.0,"IsGap":0,"e":-64.266,"e_rel":0.0},{"full_name":"V3N2O2_ABC_HMX","name":"V3N2O2","n":2,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.827,"d":7.083,"VBM_PBE":-3.462,"CBM_PBE":-3.462,"Eg_PBE":0.0,"VBM_PBE0":-4.144,"CBM_PBE0":-4.144,"Eg_PBE0":0.0,"IsGap":0,"e":-64.068,"e_rel":0.198},{"full_name":"V3N2O2_ABC_HX","name":"V3N2O2","n":2,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.772,"d":7.334,"VBM_PBE":-3.763,"CBM_PBE":-3.763,"Eg_PBE":0.0,"VBM_PBE0":-4.454,"CBM_PBE0":-4.454,"Eg_PBE0":0.0,"IsGap":0,"e":-64.041,"e_rel":0.225},{"full_name":"V3N2O2_ABA_H","name":"V3N2O2","n":2,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.781,"d":7.391,"VBM_PBE":-2.885,"CBM_PBE":-2.885,"Eg_PBE":0.0,"VBM_PBE0":-3.76,"CBM_PBE0":-3.76,"Eg_PBE0":0.0,"IsGap":0,"e":-64.506,"e_rel":-0.24},{"full_name":"V3N2O2_ABA_HMX","name":"V3N2O2","n":2,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.748,"d":7.509,"VBM_PBE":-3.341,"CBM_PBE":-3.341,"Eg_PBE":0.0,"VBM_PBE0":-3.921,"CBM_PBE0":-3.921,"Eg_PBE0":0.0,"IsGap":0,"e":-64.572,"e_rel":-0.306},{"full_name":"V3N2O2_ABA_HX","name":"V3N2O2","n":2,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.723,"d":7.593,"VBM_PBE":-3.788,"CBM_PBE":-3.788,"Eg_PBE":0.0,"VBM_PBE0":-4.35,"CBM_PBE0":-4.35,"Eg_PBE0":0.0,"IsGap":0,"e":-64.673,"e_rel":-0.407},{"full_name":"W3N2O2_ABC_HM","name":"W3N2O2","n":2,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.822,"d":8.527,"VBM_PBE":-2.603,"CBM_PBE":-2.603,"Eg_PBE":0.0,"VBM_PBE0":-3.013,"CBM_PBE0":-3.013,"Eg_PBE0":0.0,"IsGap":0,"e":-69.38,"e_rel":0.0},{"full_name":"W3N2O2_ABC_HMX","name":"W3N2O2","n":2,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.823,"d":8.546,"VBM_PBE":-2.193,"CBM_PBE":-2.193,"Eg_PBE":0.0,"VBM_PBE0":-2.482,"CBM_PBE0":-2.482,"Eg_PBE0":0.0,"IsGap":0,"e":-70.158,"e_rel":-0.778},{"full_name":"W3N2O2_ABC_HX","name":"W3N2O2","n":2,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.831,"d":8.431,"VBM_PBE":-1.406,"CBM_PBE":-1.406,"Eg_PBE":0.0,"VBM_PBE0":-1.356,"CBM_PBE0":-1.356,"Eg_PBE0":0.0,"IsGap":0,"e":-70.773,"e_rel":-1.393},{"full_name":"W3N2O2_ABA_H","name":"W3N2O2","n":2,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.848,"d":8.357,"VBM_PBE":-2.564,"CBM_PBE":-2.564,"Eg_PBE":0.0,"VBM_PBE0":-2.951,"CBM_PBE0":-2.951,"Eg_PBE0":0.0,"IsGap":0,"e":-70.81,"e_rel":-1.43},{"full_name":"W3N2O2_ABA_HMX","name":"W3N2O2","n":2,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.856,"d":8.299,"VBM_PBE":-1.861,"CBM_PBE":-1.861,"Eg_PBE":0.0,"VBM_PBE0":-2.124,"CBM_PBE0":-2.124,"Eg_PBE0":0.0,"IsGap":0,"e":-71.188,"e_rel":-1.808},{"full_name":"W3N2O2_ABA_HX","name":"W3N2O2","n":2,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.887,"d":8.127,"VBM_PBE":-1.339,"CBM_PBE":-1.339,"Eg_PBE":0.0,"VBM_PBE0":-1.34,"CBM_PBE0":-1.34,"Eg_PBE0":0.0,"IsGap":0,"e":-71.094,"e_rel":-1.714},{"full_name":"Y3N2O2_ABC_HM","name":"Y3N2O2","n":2,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.51,"d":7.502,"VBM_PBE":-4.004,"CBM_PBE":-4.004,"Eg_PBE":0.0,"VBM_PBE0":-4.39,"CBM_PBE0":-4.39,"Eg_PBE0":0.0,"IsGap":0,"e":-61.106,"e_rel":0.0},{"full_name":"Y3N2O2_ABC_HMX","name":"Y3N2O2","n":2,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.505,"d":7.564,"VBM_PBE":-3.322,"CBM_PBE":-3.322,"Eg_PBE":0.0,"VBM_PBE0":-4.557,"CBM_PBE0":-2.901,"Eg_PBE0":1.656,"IsGap":1,"e":-60.617,"e_rel":0.49},{"full_name":"Y3N2O2_ABC_HX","name":"Y3N2O2","n":2,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.468,"d":7.801,"VBM_PBE":-3.765,"CBM_PBE":-3.765,"Eg_PBE":0.0,"VBM_PBE0":-4.173,"CBM_PBE0":-3.745,"Eg_PBE0":0.428,"IsGap":1,"e":-60.045,"e_rel":1.062},{"full_name":"Y3N2O2_ABA_H","name":"Y3N2O2","n":2,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.492,"d":7.791,"VBM_PBE":-3.375,"CBM_PBE":-3.281,"Eg_PBE":0.094,"VBM_PBE0":-4.567,"CBM_PBE0":-2.501,"Eg_PBE0":2.066,"IsGap":1,"e":-59.802,"e_rel":1.305},{"full_name":"Y3N2O2_ABA_HMX","name":"Y3N2O2","n":2,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.474,"d":7.919,"VBM_PBE":-3.441,"CBM_PBE":-2.907,"Eg_PBE":0.534,"VBM_PBE0":-4.675,"CBM_PBE0":-2.164,"Eg_PBE0":2.511,"IsGap":1,"e":-59.447,"e_rel":1.66},{"full_name":"Y3N2O2_ABA_HX","name":"Y3N2O2","n":2,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.453,"d":8.045,"VBM_PBE":-3.417,"CBM_PBE":-2.735,"Eg_PBE":0.682,"VBM_PBE0":-4.877,"CBM_PBE0":-2.042,"Eg_PBE0":2.835,"IsGap":1,"e":-59.06,"e_rel":2.047},{"full_name":"Zr3N2O2_ABC_HM","name":"Zr3N2O2","n":2,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.253,"d":7.368,"VBM_PBE":-1.699,"CBM_PBE":-1.699,"Eg_PBE":0.0,"VBM_PBE0":-1.602,"CBM_PBE0":-1.602,"Eg_PBE0":0.0,"IsGap":0,"e":-68.118,"e_rel":0.0},{"full_name":"Zr3N2O2_ABC_HMX","name":"Zr3N2O2","n":2,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.237,"d":7.506,"VBM_PBE":-1.943,"CBM_PBE":-1.943,"Eg_PBE":0.0,"VBM_PBE0":-1.868,"CBM_PBE0":-1.558,"Eg_PBE0":0.31,"IsGap":1,"e":-67.551,"e_rel":0.567},{"full_name":"Zr3N2O2_ABC_HX","name":"Zr3N2O2","n":2,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.2,"d":7.749,"VBM_PBE":-2.699,"CBM_PBE":-2.699,"Eg_PBE":0.0,"VBM_PBE0":-2.89,"CBM_PBE0":-2.89,"Eg_PBE0":0.0,"IsGap":0,"e":-66.892,"e_rel":1.226},{"full_name":"Zr3N2O2_ABA_H","name":"Zr3N2O2","n":2,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.241,"d":7.662,"VBM_PBE":-1.186,"CBM_PBE":-0.91,"Eg_PBE":0.276,"VBM_PBE0":-1.416,"CBM_PBE0":-0.19,"Eg_PBE0":1.226,"IsGap":1,"e":-66.957,"e_rel":1.161},{"full_name":"Zr3N2O2_ABA_HMX","name":"Zr3N2O2","n":2,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.193,"d":7.934,"VBM_PBE":-1.93,"CBM_PBE":-1.93,"Eg_PBE":0.0,"VBM_PBE0":-2.464,"CBM_PBE0":-1.532,"Eg_PBE0":0.932,"IsGap":1,"e":-66.188,"e_rel":1.93},{"full_name":"Zr3N2O2_ABA_HX","name":"Zr3N2O2","n":2,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.156,"d":8.126,"VBM_PBE":-2.667,"CBM_PBE":-2.667,"Eg_PBE":0.0,"VBM_PBE0":-2.779,"CBM_PBE0":-2.779,"Eg_PBE0":0.0,"IsGap":0,"e":-65.47,"e_rel":2.648},{"full_name":"Cr3C2O2H2_ABC_HM","name":"Cr3C2O2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.983,"d":8.787,"VBM_PBE":0.388,"CBM_PBE":0.388,"Eg_PBE":0.0,"VBM_PBE0":0.523,"CBM_PBE0":0.523,"Eg_PBE0":0.0,"IsGap":0,"e":-68.735,"e_rel":0.0},{"full_name":"Cr3C2O2H2_ABC_HMX","name":"Cr3C2O2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.945,"d":8.963,"VBM_PBE":0.654,"CBM_PBE":0.654,"Eg_PBE":0.0,"VBM_PBE0":0.498,"CBM_PBE0":1.098,"Eg_PBE0":0.6,"IsGap":1,"e":-68.374,"e_rel":0.361},{"full_name":"Cr3C2O2H2_ABC_HX","name":"Cr3C2O2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.816,"d":9.258,"VBM_PBE":0.208,"CBM_PBE":0.208,"Eg_PBE":0.0,"VBM_PBE0":0.397,"CBM_PBE0":0.397,"Eg_PBE0":0.0,"IsGap":0,"e":-68.08,"e_rel":0.655},{"full_name":"Cr3C2O2H2_ABA_H","name":"Cr3C2O2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.731,"d":9.666,"VBM_PBE":0.421,"CBM_PBE":0.421,"Eg_PBE":0.0,"VBM_PBE0":0.4,"CBM_PBE0":0.4,"Eg_PBE0":0.0,"IsGap":0,"e":-68.324,"e_rel":0.411},{"full_name":"Cr3C2O2H2_ABA_HMX","name":"Cr3C2O2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.724,"d":9.666,"VBM_PBE":0.264,"CBM_PBE":0.264,"Eg_PBE":0.0,"VBM_PBE0":0.158,"CBM_PBE0":0.158,"Eg_PBE0":0.0,"IsGap":0,"e":-68.435,"e_rel":0.3},{"full_name":"Cr3C2O2H2_ABA_HX","name":"Cr3C2O2H2","n":2,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.717,"d":9.68,"VBM_PBE":0.339,"CBM_PBE":0.339,"Eg_PBE":0.0,"VBM_PBE0":0.305,"CBM_PBE0":0.305,"Eg_PBE0":0.0,"IsGap":0,"e":-68.455,"e_rel":0.28},{"full_name":"Hf3C2O2H2_ABC_HM","name":"Hf3C2O2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.276,"d":9.717,"VBM_PBE":0.112,"CBM_PBE":0.112,"Eg_PBE":0.0,"VBM_PBE0":0.139,"CBM_PBE0":0.139,"Eg_PBE0":0.0,"IsGap":0,"e":-77.107,"e_rel":0.0},{"full_name":"Hf3C2O2H2_ABC_HMX","name":"Hf3C2O2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.254,"d":9.848,"VBM_PBE":0.199,"CBM_PBE":0.199,"Eg_PBE":0.0,"VBM_PBE0":0.071,"CBM_PBE0":0.071,"Eg_PBE0":0.0,"IsGap":0,"e":-76.887,"e_rel":0.22},{"full_name":"Hf3C2O2H2_ABC_HX","name":"Hf3C2O2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.235,"d":9.968,"VBM_PBE":0.19,"CBM_PBE":0.19,"Eg_PBE":0.0,"VBM_PBE0":0.311,"CBM_PBE0":0.311,"Eg_PBE0":0.0,"IsGap":0,"e":-76.629,"e_rel":0.477},{"full_name":"Hf3C2O2H2_ABA_H","name":"Hf3C2O2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.256,"d":10.137,"VBM_PBE":-0.021,"CBM_PBE":-0.021,"Eg_PBE":0.0,"VBM_PBE0":0.085,"CBM_PBE0":0.085,"Eg_PBE0":0.0,"IsGap":0,"e":-74.373,"e_rel":2.734},{"full_name":"Hf3C2O2H2_ABA_HMX","name":"Hf3C2O2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.225,"d":10.289,"VBM_PBE":0.081,"CBM_PBE":0.081,"Eg_PBE":0.0,"VBM_PBE0":0.266,"CBM_PBE0":0.266,"Eg_PBE0":0.0,"IsGap":0,"e":-74.121,"e_rel":2.986},{"full_name":"Hf3C2O2H2_ABA_HX","name":"Hf3C2O2H2","n":2,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.198,"d":10.425,"VBM_PBE":0.328,"CBM_PBE":0.328,"Eg_PBE":0.0,"VBM_PBE0":0.338,"CBM_PBE0":0.338,"Eg_PBE0":0.0,"IsGap":0,"e":-73.932,"e_rel":3.175},{"full_name":"Mo3C2O2H2_ABC_HM","name":"Mo3C2O2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.05,"d":9.809,"VBM_PBE":0.789,"CBM_PBE":0.789,"Eg_PBE":0.0,"VBM_PBE0":0.98,"CBM_PBE0":0.98,"Eg_PBE0":0.0,"IsGap":0,"e":-71.153,"e_rel":0.0},{"full_name":"Mo3C2O2H2_ABC_HMX","name":"Mo3C2O2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.039,"d":9.837,"VBM_PBE":0.795,"CBM_PBE":0.795,"Eg_PBE":0.0,"VBM_PBE0":1.085,"CBM_PBE0":1.085,"Eg_PBE0":0.0,"IsGap":0,"e":-71.293,"e_rel":-0.14},{"full_name":"Mo3C2O2H2_ABC_HX","name":"Mo3C2O2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.031,"d":9.85,"VBM_PBE":0.662,"CBM_PBE":0.662,"Eg_PBE":0.0,"VBM_PBE0":1.028,"CBM_PBE0":1.028,"Eg_PBE0":0.0,"IsGap":0,"e":-71.419,"e_rel":-0.266},{"full_name":"Mo3C2O2H2_ABA_H","name":"Mo3C2O2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.906,"d":10.454,"VBM_PBE":0.764,"CBM_PBE":0.764,"Eg_PBE":0.0,"VBM_PBE0":0.951,"CBM_PBE0":0.951,"Eg_PBE0":0.0,"IsGap":0,"e":-71.798,"e_rel":-0.645},{"full_name":"Mo3C2O2H2_ABA_HMX","name":"Mo3C2O2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.91,"d":10.418,"VBM_PBE":0.558,"CBM_PBE":0.558,"Eg_PBE":0.0,"VBM_PBE0":1.044,"CBM_PBE0":1.044,"Eg_PBE0":0.0,"IsGap":0,"e":-71.945,"e_rel":-0.792},{"full_name":"Mo3C2O2H2_ABA_HX","name":"Mo3C2O2H2","n":2,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.914,"d":10.403,"VBM_PBE":0.459,"CBM_PBE":0.459,"Eg_PBE":0.0,"VBM_PBE0":0.721,"CBM_PBE0":0.721,"Eg_PBE0":0.0,"IsGap":0,"e":-71.892,"e_rel":-0.738},{"full_name":"Nb3C2O2H2_ABC_HM","name":"Nb3C2O2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.132,"d":9.917,"VBM_PBE":0.264,"CBM_PBE":0.264,"Eg_PBE":0.0,"VBM_PBE0":0.583,"CBM_PBE0":0.583,"Eg_PBE0":0.0,"IsGap":0,"e":-73.019,"e_rel":0.0},{"full_name":"Nb3C2O2H2_ABC_HMX","name":"Nb3C2O2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.119,"d":9.93,"VBM_PBE":0.375,"CBM_PBE":0.375,"Eg_PBE":0.0,"VBM_PBE0":0.501,"CBM_PBE0":0.501,"Eg_PBE0":0.0,"IsGap":0,"e":-73.428,"e_rel":-0.409},{"full_name":"Nb3C2O2H2_ABC_HX","name":"Nb3C2O2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.097,"d":9.986,"VBM_PBE":0.301,"CBM_PBE":0.301,"Eg_PBE":0.0,"VBM_PBE0":0.443,"CBM_PBE0":0.443,"Eg_PBE0":0.0,"IsGap":0,"e":-73.761,"e_rel":-0.742},{"full_name":"Nb3C2O2H2_ABA_H","name":"Nb3C2O2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.038,"d":10.523,"VBM_PBE":0.149,"CBM_PBE":0.149,"Eg_PBE":0.0,"VBM_PBE0":0.278,"CBM_PBE0":0.278,"Eg_PBE0":0.0,"IsGap":0,"e":-71.904,"e_rel":1.115},{"full_name":"Nb3C2O2H2_ABA_HMX","name":"Nb3C2O2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.041,"d":10.469,"VBM_PBE":0.239,"CBM_PBE":0.239,"Eg_PBE":0.0,"VBM_PBE0":0.293,"CBM_PBE0":0.293,"Eg_PBE0":0.0,"IsGap":0,"e":-72.341,"e_rel":0.678},{"full_name":"Nb3C2O2H2_ABA_HX","name":"Nb3C2O2H2","n":2,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.047,"d":10.419,"VBM_PBE":0.257,"CBM_PBE":0.257,"Eg_PBE":0.0,"VBM_PBE0":0.966,"CBM_PBE0":0.966,"Eg_PBE0":0.0,"IsGap":0,"e":-72.715,"e_rel":0.305},{"full_name":"Sc3C2O2H2_ABC_HM","name":"Sc3C2O2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.25,"d":9.85,"VBM_PBE":-0.086,"CBM_PBE":-0.086,"Eg_PBE":0.0,"VBM_PBE0":-0.071,"CBM_PBE0":-0.071,"Eg_PBE0":0.0,"IsGap":0,"e":-64.899,"e_rel":0.0},{"full_name":"Sc3C2O2H2_ABC_HMX","name":"Sc3C2O2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.232,"d":9.979,"VBM_PBE":-0.202,"CBM_PBE":-0.202,"Eg_PBE":0.0,"VBM_PBE0":-0.209,"CBM_PBE0":-0.209,"Eg_PBE0":0.0,"IsGap":0,"e":-64.49,"e_rel":0.409},{"full_name":"Sc3C2O2H2_ABC_HX","name":"Sc3C2O2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.214,"d":10.096,"VBM_PBE":-0.423,"CBM_PBE":-0.423,"Eg_PBE":0.0,"VBM_PBE0":-0.321,"CBM_PBE0":-0.321,"Eg_PBE0":0.0,"IsGap":0,"e":-64.092,"e_rel":0.807},{"full_name":"Sc3C2O2H2_ABA_H","name":"Sc3C2O2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.221,"d":10.239,"VBM_PBE":-0.004,"CBM_PBE":-0.004,"Eg_PBE":0.0,"VBM_PBE0":0.191,"CBM_PBE0":0.191,"Eg_PBE0":0.0,"IsGap":0,"e":-63.083,"e_rel":1.816},{"full_name":"Sc3C2O2H2_ABA_HMX","name":"Sc3C2O2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.202,"d":10.36,"VBM_PBE":0.066,"CBM_PBE":0.066,"Eg_PBE":0.0,"VBM_PBE0":0.128,"CBM_PBE0":0.128,"Eg_PBE0":0.0,"IsGap":0,"e":-62.699,"e_rel":2.2},{"full_name":"Sc3C2O2H2_ABA_HX","name":"Sc3C2O2H2","n":2,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.181,"d":10.485,"VBM_PBE":0.062,"CBM_PBE":0.062,"Eg_PBE":0.0,"VBM_PBE0":0.264,"CBM_PBE0":0.264,"Eg_PBE0":0.0,"IsGap":0,"e":-62.306,"e_rel":2.593},{"full_name":"Ta3C2O2H2_ABC_HM","name":"Ta3C2O2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.117,"d":9.853,"VBM_PBE":0.275,"CBM_PBE":0.275,"Eg_PBE":0.0,"VBM_PBE0":0.568,"CBM_PBE0":0.568,"Eg_PBE0":0.0,"IsGap":0,"e":-78.386,"e_rel":0.0},{"full_name":"Ta3C2O2H2_ABC_HMX","name":"Ta3C2O2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.101,"d":9.882,"VBM_PBE":0.173,"CBM_PBE":0.173,"Eg_PBE":0.0,"VBM_PBE0":0.497,"CBM_PBE0":0.497,"Eg_PBE0":0.0,"IsGap":0,"e":-78.84,"e_rel":-0.454},{"full_name":"Ta3C2O2H2_ABC_HX","name":"Ta3C2O2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.073,"d":9.981,"VBM_PBE":0.436,"CBM_PBE":0.436,"Eg_PBE":0.0,"VBM_PBE0":0.465,"CBM_PBE0":0.465,"Eg_PBE0":0.0,"IsGap":0,"e":-79.217,"e_rel":-0.831},{"full_name":"Ta3C2O2H2_ABA_H","name":"Ta3C2O2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.017,"d":10.515,"VBM_PBE":0.082,"CBM_PBE":0.082,"Eg_PBE":0.0,"VBM_PBE0":0.248,"CBM_PBE0":0.248,"Eg_PBE0":0.0,"IsGap":0,"e":-77.393,"e_rel":0.993},{"full_name":"Ta3C2O2H2_ABA_HMX","name":"Ta3C2O2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.022,"d":10.454,"VBM_PBE":0.219,"CBM_PBE":0.219,"Eg_PBE":0.0,"VBM_PBE0":0.252,"CBM_PBE0":0.252,"Eg_PBE0":0.0,"IsGap":0,"e":-77.845,"e_rel":0.541},{"full_name":"Ta3C2O2H2_ABA_HX","name":"Ta3C2O2H2","n":2,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.028,"d":10.401,"VBM_PBE":0.274,"CBM_PBE":0.274,"Eg_PBE":0.0,"VBM_PBE0":0.297,"CBM_PBE0":0.297,"Eg_PBE0":0.0,"IsGap":0,"e":-78.293,"e_rel":0.093},{"full_name":"Ti3C2O2H2_ABC_HM","name":"Ti3C2O2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.069,"d":9.246,"VBM_PBE":0.382,"CBM_PBE":0.382,"Eg_PBE":0.0,"VBM_PBE0":0.456,"CBM_PBE0":0.456,"Eg_PBE0":0.0,"IsGap":0,"e":-70.339,"e_rel":0.0},{"full_name":"Ti3C2O2H2_ABC_HMX","name":"Ti3C2O2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.043,"d":9.38,"VBM_PBE":0.403,"CBM_PBE":0.403,"Eg_PBE":0.0,"VBM_PBE0":0.611,"CBM_PBE0":0.611,"Eg_PBE0":0.0,"IsGap":0,"e":-70.061,"e_rel":0.278},{"full_name":"Ti3C2O2H2_ABC_HX","name":"Ti3C2O2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.024,"d":9.489,"VBM_PBE":0.617,"CBM_PBE":0.617,"Eg_PBE":0.0,"VBM_PBE0":0.404,"CBM_PBE0":0.91,"Eg_PBE0":0.506,"IsGap":1,"e":-69.796,"e_rel":0.543},{"full_name":"Ti3C2O2H2_ABA_H","name":"Ti3C2O2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.055,"d":9.609,"VBM_PBE":0.238,"CBM_PBE":0.238,"Eg_PBE":0.0,"VBM_PBE0":0.36,"CBM_PBE0":0.36,"Eg_PBE0":0.0,"IsGap":0,"e":-68.048,"e_rel":2.291},{"full_name":"Ti3C2O2H2_ABA_HMX","name":"Ti3C2O2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.03,"d":9.752,"VBM_PBE":0.475,"CBM_PBE":0.475,"Eg_PBE":0.0,"VBM_PBE0":0.776,"CBM_PBE0":0.776,"Eg_PBE0":0.0,"IsGap":0,"e":-67.785,"e_rel":2.554},{"full_name":"Ti3C2O2H2_ABA_HX","name":"Ti3C2O2H2","n":2,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.007,"d":9.87,"VBM_PBE":0.74,"CBM_PBE":0.74,"Eg_PBE":0.0,"VBM_PBE0":0.947,"CBM_PBE0":0.947,"Eg_PBE0":0.0,"IsGap":0,"e":-67.543,"e_rel":2.796},{"full_name":"V3C2O2H2_ABC_HM","name":"V3C2O2H2","n":2,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.951,"d":9.113,"VBM_PBE":0.477,"CBM_PBE":0.477,"Eg_PBE":0.0,"VBM_PBE0":0.764,"CBM_PBE0":0.764,"Eg_PBE0":0.0,"IsGap":0,"e":-70.094,"e_rel":0.0},{"full_name":"V3C2O2H2_ABC_HMX","name":"V3C2O2H2","n":2,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.893,"d":9.297,"VBM_PBE":0.314,"CBM_PBE":0.314,"Eg_PBE":0.0,"VBM_PBE0":0.779,"CBM_PBE0":0.779,"Eg_PBE0":0.0,"IsGap":0,"e":-70.241,"e_rel":-0.147},{"full_name":"V3C2O2H2_ABC_HX","name":"V3C2O2H2","n":2,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.866,"d":9.374,"VBM_PBE":0.38,"CBM_PBE":0.38,"Eg_PBE":0.0,"VBM_PBE0":0.729,"CBM_PBE0":0.729,"Eg_PBE0":0.0,"IsGap":0,"e":-70.43,"e_rel":-0.335},{"full_name":"V3C2O2H2_ABA_H","name":"V3C2O2H2","n":2,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.828,"d":9.77,"VBM_PBE":0.287,"CBM_PBE":0.287,"Eg_PBE":0.0,"VBM_PBE0":0.367,"CBM_PBE0":0.367,"Eg_PBE0":0.0,"IsGap":0,"e":-69.163,"e_rel":0.931},{"full_name":"V3C2O2H2_ABA_HMX","name":"V3C2O2H2","n":2,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.822,"d":9.759,"VBM_PBE":0.43,"CBM_PBE":0.43,"Eg_PBE":0.0,"VBM_PBE0":0.627,"CBM_PBE0":0.627,"Eg_PBE0":0.0,"IsGap":0,"e":-69.416,"e_rel":0.679},{"full_name":"V3C2O2H2_ABA_HX","name":"V3C2O2H2","n":2,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.816,"d":9.757,"VBM_PBE":0.518,"CBM_PBE":0.518,"Eg_PBE":0.0,"VBM_PBE0":0.908,"CBM_PBE0":0.908,"Eg_PBE0":0.0,"IsGap":0,"e":-69.676,"e_rel":0.418},{"full_name":"W3C2O2H2_ABC_HM","name":"W3C2O2H2","n":2,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.045,"d":9.891,"VBM_PBE":0.835,"CBM_PBE":0.835,"Eg_PBE":0.0,"VBM_PBE0":1.108,"CBM_PBE0":1.108,"Eg_PBE0":0.0,"IsGap":0,"e":-76.259,"e_rel":0.0},{"full_name":"W3C2O2H2_ABC_HMX","name":"W3C2O2H2","n":2,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.036,"d":9.917,"VBM_PBE":0.715,"CBM_PBE":0.715,"Eg_PBE":0.0,"VBM_PBE0":0.916,"CBM_PBE0":0.916,"Eg_PBE0":0.0,"IsGap":0,"e":-76.393,"e_rel":-0.133},{"full_name":"W3C2O2H2_ABC_HX","name":"W3C2O2H2","n":2,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.982,"d":10.129,"VBM_PBE":0.446,"CBM_PBE":0.446,"Eg_PBE":0.0,"VBM_PBE0":0.598,"CBM_PBE0":0.598,"Eg_PBE0":0.0,"IsGap":0,"e":-76.48,"e_rel":-0.221},{"full_name":"W3C2O2H2_ABA_H","name":"W3C2O2H2","n":2,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.906,"d":10.538,"VBM_PBE":0.401,"CBM_PBE":0.401,"Eg_PBE":0.0,"VBM_PBE0":0.782,"CBM_PBE0":0.782,"Eg_PBE0":0.0,"IsGap":0,"e":-77.41,"e_rel":-1.151},{"full_name":"W3C2O2H2_ABA_HMX","name":"W3C2O2H2","n":2,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.911,"d":10.492,"VBM_PBE":0.293,"CBM_PBE":0.293,"Eg_PBE":0.0,"VBM_PBE0":0.61,"CBM_PBE0":0.61,"Eg_PBE0":0.0,"IsGap":0,"e":-77.636,"e_rel":-1.376},{"full_name":"W3C2O2H2_ABA_HX","name":"W3C2O2H2","n":2,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.917,"d":10.468,"VBM_PBE":0.152,"CBM_PBE":0.152,"Eg_PBE":0.0,"VBM_PBE0":0.583,"CBM_PBE0":0.583,"Eg_PBE0":0.0,"IsGap":0,"e":-77.652,"e_rel":-1.393},{"full_name":"Y3C2O2H2_ABC_HM","name":"Y3C2O2H2","n":2,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.54,"d":10.454,"VBM_PBE":-0.314,"CBM_PBE":-0.314,"Eg_PBE":0.0,"VBM_PBE0":-0.236,"CBM_PBE0":-0.236,"Eg_PBE0":0.0,"IsGap":0,"e":-64.467,"e_rel":0.0},{"full_name":"Y3C2O2H2_ABC_HMX","name":"Y3C2O2H2","n":2,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.517,"d":10.586,"VBM_PBE":-0.457,"CBM_PBE":-0.457,"Eg_PBE":0.0,"VBM_PBE0":-0.388,"CBM_PBE0":-0.388,"Eg_PBE0":0.0,"IsGap":0,"e":-64.125,"e_rel":0.342},{"full_name":"Y3C2O2H2_ABC_HX","name":"Y3C2O2H2","n":2,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.493,"d":10.715,"VBM_PBE":-0.506,"CBM_PBE":-0.506,"Eg_PBE":0.0,"VBM_PBE0":-0.498,"CBM_PBE0":-0.498,"Eg_PBE0":0.0,"IsGap":0,"e":-63.795,"e_rel":0.672},{"full_name":"Y3C2O2H2_ABA_H","name":"Y3C2O2H2","n":2,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.506,"d":10.815,"VBM_PBE":0.031,"CBM_PBE":0.031,"Eg_PBE":0.0,"VBM_PBE0":0.182,"CBM_PBE0":0.182,"Eg_PBE0":0.0,"IsGap":0,"e":-62.62,"e_rel":1.847},{"full_name":"Y3C2O2H2_ABA_HMX","name":"Y3C2O2H2","n":2,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.481,"d":10.944,"VBM_PBE":-0.039,"CBM_PBE":-0.039,"Eg_PBE":0.0,"VBM_PBE0":0.238,"CBM_PBE0":0.238,"Eg_PBE0":0.0,"IsGap":0,"e":-62.317,"e_rel":2.15},{"full_name":"Y3C2O2H2_ABA_HX","name":"Y3C2O2H2","n":2,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.452,"d":11.067,"VBM_PBE":-0.095,"CBM_PBE":-0.095,"Eg_PBE":0.0,"VBM_PBE0":0.157,"CBM_PBE0":0.157,"Eg_PBE0":0.0,"IsGap":0,"e":-62.027,"e_rel":2.44},{"full_name":"Zr3C2O2H2_ABC_HM","name":"Zr3C2O2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.329,"d":9.874,"VBM_PBE":0.165,"CBM_PBE":0.165,"Eg_PBE":0.0,"VBM_PBE0":0.137,"CBM_PBE0":0.137,"Eg_PBE0":0.0,"IsGap":0,"e":-72.406,"e_rel":0.0},{"full_name":"Zr3C2O2H2_ABC_HMX","name":"Zr3C2O2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.309,"d":9.973,"VBM_PBE":0.249,"CBM_PBE":0.249,"Eg_PBE":0.0,"VBM_PBE0":0.368,"CBM_PBE0":0.368,"Eg_PBE0":0.0,"IsGap":0,"e":-72.226,"e_rel":0.18},{"full_name":"Zr3C2O2H2_ABC_HX","name":"Zr3C2O2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.289,"d":10.087,"VBM_PBE":0.265,"CBM_PBE":0.265,"Eg_PBE":0.0,"VBM_PBE0":0.198,"CBM_PBE0":0.652,"Eg_PBE0":0.454,"IsGap":1,"e":-72.031,"e_rel":0.375},{"full_name":"Zr3C2O2H2_ABA_H","name":"Zr3C2O2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.306,"d":10.265,"VBM_PBE":0.037,"CBM_PBE":0.037,"Eg_PBE":0.0,"VBM_PBE0":0.105,"CBM_PBE0":0.105,"Eg_PBE0":0.0,"IsGap":0,"e":-69.799,"e_rel":2.607},{"full_name":"Zr3C2O2H2_ABA_HMX","name":"Zr3C2O2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.274,"d":10.424,"VBM_PBE":0.272,"CBM_PBE":0.272,"Eg_PBE":0.0,"VBM_PBE0":0.418,"CBM_PBE0":0.418,"Eg_PBE0":0.0,"IsGap":0,"e":-69.643,"e_rel":2.764},{"full_name":"Zr3C2O2H2_ABA_HX","name":"Zr3C2O2H2","n":2,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.249,"d":10.524,"VBM_PBE":0.409,"CBM_PBE":0.409,"Eg_PBE":0.0,"VBM_PBE0":1.086,"CBM_PBE0":1.086,"Eg_PBE0":0.0,"IsGap":0,"e":-69.518,"e_rel":2.888},{"full_name":"Cr3N2O2H2_ABC_HM","name":"Cr3N2O2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.967,"d":8.79,"VBM_PBE":0.423,"CBM_PBE":0.423,"Eg_PBE":0.0,"VBM_PBE0":0.367,"CBM_PBE0":0.367,"Eg_PBE0":0.0,"IsGap":0,"e":-68.834,"e_rel":0.0},{"full_name":"Cr3N2O2H2_ABC_HMX","name":"Cr3N2O2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.93,"d":9.176,"VBM_PBE":0.388,"CBM_PBE":0.388,"Eg_PBE":0.0,"VBM_PBE0":0.483,"CBM_PBE0":0.483,"Eg_PBE0":0.0,"IsGap":0,"e":-68.362,"e_rel":0.472},{"full_name":"Cr3N2O2H2_ABC_HX","name":"Cr3N2O2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.828,"d":9.415,"VBM_PBE":0.533,"CBM_PBE":0.533,"Eg_PBE":0.0,"VBM_PBE0":0.869,"CBM_PBE0":0.869,"Eg_PBE0":0.0,"IsGap":0,"e":-67.807,"e_rel":1.027},{"full_name":"Cr3N2O2H2_ABA_H","name":"Cr3N2O2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.7,"d":9.635,"VBM_PBE":0.691,"CBM_PBE":0.691,"Eg_PBE":0.0,"VBM_PBE0":0.529,"CBM_PBE0":0.529,"Eg_PBE0":0.0,"IsGap":0,"e":-68.55,"e_rel":0.284},{"full_name":"Cr3N2O2H2_ABA_HMX","name":"Cr3N2O2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.7,"d":9.669,"VBM_PBE":0.569,"CBM_PBE":0.569,"Eg_PBE":0.0,"VBM_PBE0":-0.012,"CBM_PBE0":-0.012,"Eg_PBE0":0.0,"IsGap":0,"e":-68.362,"e_rel":0.472},{"full_name":"Cr3N2O2H2_ABA_HX","name":"Cr3N2O2H2","n":2,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.718,"d":9.688,"VBM_PBE":0.86,"CBM_PBE":0.86,"Eg_PBE":0.0,"VBM_PBE0":1.134,"CBM_PBE0":1.254,"Eg_PBE0":0.12,"IsGap":1,"e":-68.194,"e_rel":0.64},{"full_name":"Hf3N2O2H2_ABC_HM","name":"Hf3N2O2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.143,"d":9.96,"VBM_PBE":0.149,"CBM_PBE":0.149,"Eg_PBE":0.0,"VBM_PBE0":0.302,"CBM_PBE0":0.302,"Eg_PBE0":0.0,"IsGap":0,"e":-77.288,"e_rel":0.0},{"full_name":"Hf3N2O2H2_ABC_HMX","name":"Hf3N2O2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.13,"d":10.035,"VBM_PBE":0.258,"CBM_PBE":0.258,"Eg_PBE":0.0,"VBM_PBE0":0.398,"CBM_PBE0":0.398,"Eg_PBE0":0.0,"IsGap":0,"e":-77.564,"e_rel":-0.276},{"full_name":"Hf3N2O2H2_ABC_HX","name":"Hf3N2O2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.138,"d":9.996,"VBM_PBE":0.365,"CBM_PBE":0.365,"Eg_PBE":0.0,"VBM_PBE0":0.236,"CBM_PBE0":0.906,"Eg_PBE0":0.67,"IsGap":1,"e":-77.854,"e_rel":-0.567},{"full_name":"Hf3N2O2H2_ABA_H","name":"Hf3N2O2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.065,"d":10.575,"VBM_PBE":0.061,"CBM_PBE":0.061,"Eg_PBE":0.0,"VBM_PBE0":0.269,"CBM_PBE0":0.269,"Eg_PBE0":0.0,"IsGap":0,"e":-75.706,"e_rel":1.582},{"full_name":"Hf3N2O2H2_ABA_HMX","name":"Hf3N2O2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.076,"d":10.536,"VBM_PBE":0.167,"CBM_PBE":0.167,"Eg_PBE":0.0,"VBM_PBE0":0.274,"CBM_PBE0":0.274,"Eg_PBE0":0.0,"IsGap":0,"e":-75.914,"e_rel":1.374},{"full_name":"Hf3N2O2H2_ABA_HX","name":"Hf3N2O2H2","n":2,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.084,"d":10.492,"VBM_PBE":0.257,"CBM_PBE":0.257,"Eg_PBE":0.0,"VBM_PBE0":0.417,"CBM_PBE0":0.417,"Eg_PBE0":0.0,"IsGap":0,"e":-76.13,"e_rel":1.158},{"full_name":"Mo3N2O2H2_ABC_HM","name":"Mo3N2O2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.824,"d":10.708,"VBM_PBE":1.15,"CBM_PBE":1.15,"Eg_PBE":0.0,"VBM_PBE0":1.575,"CBM_PBE0":1.575,"Eg_PBE0":0.0,"IsGap":0,"e":-70.181,"e_rel":0.0},{"full_name":"Mo3N2O2H2_ABC_HMX","name":"Mo3N2O2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.827,"d":10.76,"VBM_PBE":0.905,"CBM_PBE":0.905,"Eg_PBE":0.0,"VBM_PBE0":1.165,"CBM_PBE0":1.165,"Eg_PBE0":0.0,"IsGap":0,"e":-69.927,"e_rel":0.254},{"full_name":"Mo3N2O2H2_ABC_HX","name":"Mo3N2O2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.834,"d":10.768,"VBM_PBE":0.902,"CBM_PBE":0.902,"Eg_PBE":0.0,"VBM_PBE0":1.099,"CBM_PBE0":1.099,"Eg_PBE0":0.0,"IsGap":0,"e":-69.585,"e_rel":0.597},{"full_name":"Mo3N2O2H2_ABA_H","name":"Mo3N2O2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.852,"d":10.537,"VBM_PBE":1.176,"CBM_PBE":1.176,"Eg_PBE":0.0,"VBM_PBE0":1.513,"CBM_PBE0":1.513,"Eg_PBE0":0.0,"IsGap":0,"e":-71.393,"e_rel":-1.211},{"full_name":"Mo3N2O2H2_ABA_HMX","name":"Mo3N2O2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.859,"d":10.579,"VBM_PBE":1.036,"CBM_PBE":1.036,"Eg_PBE":0.0,"VBM_PBE0":1.473,"CBM_PBE0":1.473,"Eg_PBE0":0.0,"IsGap":0,"e":-70.913,"e_rel":-0.731},{"full_name":"Mo3N2O2H2_ABA_HX","name":"Mo3N2O2H2","n":2,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.852,"d":10.688,"VBM_PBE":0.972,"CBM_PBE":0.972,"Eg_PBE":0.0,"VBM_PBE0":1.274,"CBM_PBE0":1.274,"Eg_PBE0":0.0,"IsGap":0,"e":-70.546,"e_rel":-0.365},{"full_name":"Nb3N2O2H2_ABC_HM","name":"Nb3N2O2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.102,"d":9.82,"VBM_PBE":0.597,"CBM_PBE":0.597,"Eg_PBE":0.0,"VBM_PBE0":0.87,"CBM_PBE0":0.87,"Eg_PBE0":0.0,"IsGap":0,"e":-72.614,"e_rel":0.0},{"full_name":"Nb3N2O2H2_ABC_HMX","name":"Nb3N2O2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.981,"d":10.412,"VBM_PBE":0.521,"CBM_PBE":0.521,"Eg_PBE":0.0,"VBM_PBE0":0.659,"CBM_PBE0":0.659,"Eg_PBE0":0.0,"IsGap":0,"e":-72.708,"e_rel":-0.094},{"full_name":"Nb3N2O2H2_ABC_HX","name":"Nb3N2O2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.982,"d":10.382,"VBM_PBE":0.122,"CBM_PBE":0.122,"Eg_PBE":0.0,"VBM_PBE0":0.27,"CBM_PBE0":0.27,"Eg_PBE0":0.0,"IsGap":0,"e":-73.006,"e_rel":-0.392},{"full_name":"Nb3N2O2H2_ABA_H","name":"Nb3N2O2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.933,"d":10.713,"VBM_PBE":0.351,"CBM_PBE":0.351,"Eg_PBE":0.0,"VBM_PBE0":0.598,"CBM_PBE0":0.598,"Eg_PBE0":0.0,"IsGap":0,"e":-73.2,"e_rel":-0.586},{"full_name":"Nb3N2O2H2_ABA_HMX","name":"Nb3N2O2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.95,"d":10.622,"VBM_PBE":0.272,"CBM_PBE":0.272,"Eg_PBE":0.0,"VBM_PBE0":0.531,"CBM_PBE0":0.531,"Eg_PBE0":0.0,"IsGap":0,"e":-73.372,"e_rel":-0.758},{"full_name":"Nb3N2O2H2_ABA_HX","name":"Nb3N2O2H2","n":2,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.966,"d":10.535,"VBM_PBE":0.225,"CBM_PBE":0.225,"Eg_PBE":0.0,"VBM_PBE0":0.37,"CBM_PBE0":0.37,"Eg_PBE0":0.0,"IsGap":0,"e":-73.507,"e_rel":-0.893},{"full_name":"Sc3N2O2H2_ABC_HM","name":"Sc3N2O2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.187,"d":9.513,"VBM_PBE":0.274,"CBM_PBE":0.274,"Eg_PBE":0.0,"VBM_PBE0":0.238,"CBM_PBE0":0.238,"Eg_PBE0":0.0,"IsGap":0,"e":-69.286,"e_rel":0.0},{"full_name":"Sc3N2O2H2_ABC_HMX","name":"Sc3N2O2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.168,"d":9.637,"VBM_PBE":0.448,"CBM_PBE":0.448,"Eg_PBE":0.0,"VBM_PBE0":0.477,"CBM_PBE0":0.477,"Eg_PBE0":0.0,"IsGap":0,"e":-68.945,"e_rel":0.341},{"full_name":"Sc3N2O2H2_ABC_HX","name":"Sc3N2O2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.149,"d":9.762,"VBM_PBE":0.593,"CBM_PBE":0.593,"Eg_PBE":0.0,"VBM_PBE0":0.596,"CBM_PBE0":0.596,"Eg_PBE0":0.0,"IsGap":0,"e":-68.591,"e_rel":0.695},{"full_name":"Sc3N2O2H2_ABA_H","name":"Sc3N2O2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.151,"d":9.897,"VBM_PBE":0.301,"CBM_PBE":0.301,"Eg_PBE":0.0,"VBM_PBE0":0.291,"CBM_PBE0":0.291,"Eg_PBE0":0.0,"IsGap":0,"e":-67.422,"e_rel":1.864},{"full_name":"Sc3N2O2H2_ABA_HMX","name":"Sc3N2O2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.129,"d":10.013,"VBM_PBE":0.353,"CBM_PBE":0.353,"Eg_PBE":0.0,"VBM_PBE0":0.391,"CBM_PBE0":0.391,"Eg_PBE0":0.0,"IsGap":0,"e":-67.089,"e_rel":2.197},{"full_name":"Sc3N2O2H2_ABA_HX","name":"Sc3N2O2H2","n":2,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.112,"d":10.112,"VBM_PBE":0.561,"CBM_PBE":0.561,"Eg_PBE":0.0,"VBM_PBE0":0.529,"CBM_PBE0":0.529,"Eg_PBE0":0.0,"IsGap":0,"e":-66.771,"e_rel":2.515},{"full_name":"Ta3N2O2H2_ABC_HM","name":"Ta3N2O2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.013,"d":10.133,"VBM_PBE":0.58,"CBM_PBE":0.58,"Eg_PBE":0.0,"VBM_PBE0":0.834,"CBM_PBE0":0.834,"Eg_PBE0":0.0,"IsGap":0,"e":-77.292,"e_rel":0.0},{"full_name":"Ta3N2O2H2_ABC_HMX","name":"Ta3N2O2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.949,"d":10.467,"VBM_PBE":0.356,"CBM_PBE":0.356,"Eg_PBE":0.0,"VBM_PBE0":0.538,"CBM_PBE0":0.538,"Eg_PBE0":0.0,"IsGap":0,"e":-77.599,"e_rel":-0.308},{"full_name":"Ta3N2O2H2_ABC_HX","name":"Ta3N2O2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.955,"d":10.406,"VBM_PBE":0.182,"CBM_PBE":0.182,"Eg_PBE":0.0,"VBM_PBE0":0.429,"CBM_PBE0":0.429,"Eg_PBE0":0.0,"IsGap":0,"e":-78.024,"e_rel":-0.732},{"full_name":"Ta3N2O2H2_ABA_H","name":"Ta3N2O2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.906,"d":10.753,"VBM_PBE":0.296,"CBM_PBE":0.296,"Eg_PBE":0.0,"VBM_PBE0":0.458,"CBM_PBE0":0.458,"Eg_PBE0":0.0,"IsGap":0,"e":-78.34,"e_rel":-1.049},{"full_name":"Ta3N2O2H2_ABA_HMX","name":"Ta3N2O2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.926,"d":10.639,"VBM_PBE":0.426,"CBM_PBE":0.426,"Eg_PBE":0.0,"VBM_PBE0":0.528,"CBM_PBE0":0.528,"Eg_PBE0":0.0,"IsGap":0,"e":-78.603,"e_rel":-1.312},{"full_name":"Ta3N2O2H2_ABA_HX","name":"Ta3N2O2H2","n":2,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.944,"d":10.53,"VBM_PBE":0.094,"CBM_PBE":0.094,"Eg_PBE":0.0,"VBM_PBE0":0.43,"CBM_PBE0":0.43,"Eg_PBE0":0.0,"IsGap":0,"e":-78.801,"e_rel":-1.509},{"full_name":"Ti3N2O2H2_ABC_HM","name":"Ti3N2O2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.975,"d":9.362,"VBM_PBE":0.526,"CBM_PBE":0.526,"Eg_PBE":0.0,"VBM_PBE0":0.722,"CBM_PBE0":0.722,"Eg_PBE0":0.0,"IsGap":0,"e":-71.345,"e_rel":0.0},{"full_name":"Ti3N2O2H2_ABC_HMX","name":"Ti3N2O2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.956,"d":9.442,"VBM_PBE":0.557,"CBM_PBE":0.557,"Eg_PBE":0.0,"VBM_PBE0":0.937,"CBM_PBE0":0.937,"Eg_PBE0":0.0,"IsGap":0,"e":-71.483,"e_rel":-0.138},{"full_name":"Ti3N2O2H2_ABC_HX","name":"Ti3N2O2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.945,"d":9.489,"VBM_PBE":0.737,"CBM_PBE":0.737,"Eg_PBE":0.0,"VBM_PBE0":0.574,"CBM_PBE0":1.036,"Eg_PBE0":0.462,"IsGap":1,"e":-71.573,"e_rel":-0.229},{"full_name":"Ti3N2O2H2_ABA_H","name":"Ti3N2O2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.911,"d":9.846,"VBM_PBE":0.365,"CBM_PBE":0.365,"Eg_PBE":0.0,"VBM_PBE0":0.81,"CBM_PBE0":0.81,"Eg_PBE0":0.0,"IsGap":0,"e":-70.178,"e_rel":1.167},{"full_name":"Ti3N2O2H2_ABA_HMX","name":"Ti3N2O2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.905,"d":9.876,"VBM_PBE":0.467,"CBM_PBE":0.467,"Eg_PBE":0.0,"VBM_PBE0":0.876,"CBM_PBE0":0.876,"Eg_PBE0":0.0,"IsGap":0,"e":-70.263,"e_rel":1.082},{"full_name":"Ti3N2O2H2_ABA_HX","name":"Ti3N2O2H2","n":2,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.905,"d":9.89,"VBM_PBE":0.608,"CBM_PBE":0.608,"Eg_PBE":0.0,"VBM_PBE0":0.759,"CBM_PBE0":0.759,"Eg_PBE0":0.0,"IsGap":0,"e":-70.339,"e_rel":1.006},{"full_name":"V3N2O2H2_ABC_HM","name":"V3N2O2H2","n":2,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.9,"d":9.135,"VBM_PBE":0.35,"CBM_PBE":0.35,"Eg_PBE":0.0,"VBM_PBE0":0.902,"CBM_PBE0":0.902,"Eg_PBE0":0.0,"IsGap":0,"e":-70.47,"e_rel":0.0},{"full_name":"V3N2O2H2_ABC_HMX","name":"V3N2O2H2","n":2,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.872,"d":9.223,"VBM_PBE":0.393,"CBM_PBE":0.393,"Eg_PBE":0.0,"VBM_PBE0":0.698,"CBM_PBE0":0.698,"Eg_PBE0":0.0,"IsGap":0,"e":-70.526,"e_rel":-0.056},{"full_name":"V3N2O2H2_ABC_HX","name":"V3N2O2H2","n":2,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.795,"d":9.537,"VBM_PBE":0.28,"CBM_PBE":0.28,"Eg_PBE":0.0,"VBM_PBE0":0.126,"CBM_PBE0":0.126,"Eg_PBE0":0.0,"IsGap":0,"e":-70.565,"e_rel":-0.096},{"full_name":"V3N2O2H2_ABA_H","name":"V3N2O2H2","n":2,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.741,"d":9.832,"VBM_PBE":0.319,"CBM_PBE":0.319,"Eg_PBE":0.0,"VBM_PBE0":0.483,"CBM_PBE0":0.483,"Eg_PBE0":0.0,"IsGap":0,"e":-70.71,"e_rel":-0.241},{"full_name":"V3N2O2H2_ABA_HMX","name":"V3N2O2H2","n":2,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.745,"d":9.794,"VBM_PBE":0.525,"CBM_PBE":0.525,"Eg_PBE":0.0,"VBM_PBE0":0.592,"CBM_PBE0":0.592,"Eg_PBE0":0.0,"IsGap":0,"e":-70.991,"e_rel":-0.521},{"full_name":"V3N2O2H2_ABA_HX","name":"V3N2O2H2","n":2,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.747,"d":9.761,"VBM_PBE":0.118,"CBM_PBE":0.118,"Eg_PBE":0.0,"VBM_PBE0":0.369,"CBM_PBE0":0.369,"Eg_PBE0":0.0,"IsGap":0,"e":-71.178,"e_rel":-0.708},{"full_name":"W3N2O2H2_ABC_HM","name":"W3N2O2H2","n":2,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.806,"d":10.936,"VBM_PBE":0.867,"CBM_PBE":0.867,"Eg_PBE":0.0,"VBM_PBE0":1.156,"CBM_PBE0":1.156,"Eg_PBE0":0.0,"IsGap":0,"e":-75.107,"e_rel":0.0},{"full_name":"W3N2O2H2_ABC_HMX","name":"W3N2O2H2","n":2,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.809,"d":11.008,"VBM_PBE":0.685,"CBM_PBE":0.685,"Eg_PBE":0.0,"VBM_PBE0":0.791,"CBM_PBE0":0.791,"Eg_PBE0":0.0,"IsGap":0,"e":-74.824,"e_rel":0.283},{"full_name":"W3N2O2H2_ABC_HX","name":"W3N2O2H2","n":2,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.813,"d":11.016,"VBM_PBE":0.596,"CBM_PBE":0.596,"Eg_PBE":0.0,"VBM_PBE0":-0.003,"CBM_PBE0":-0.003,"Eg_PBE0":0.0,"IsGap":0,"e":-74.434,"e_rel":0.673},{"full_name":"W3N2O2H2_ABA_H","name":"W3N2O2H2","n":2,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.842,"d":10.698,"VBM_PBE":0.8,"CBM_PBE":0.8,"Eg_PBE":0.0,"VBM_PBE0":1.019,"CBM_PBE0":1.019,"Eg_PBE0":0.0,"IsGap":0,"e":-76.39,"e_rel":-1.283},{"full_name":"W3N2O2H2_ABA_HMX","name":"W3N2O2H2","n":2,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.846,"d":10.77,"VBM_PBE":0.827,"CBM_PBE":0.827,"Eg_PBE":0.0,"VBM_PBE0":1.02,"CBM_PBE0":1.02,"Eg_PBE0":0.0,"IsGap":0,"e":-75.841,"e_rel":-0.734},{"full_name":"W3N2O2H2_ABA_HX","name":"W3N2O2H2","n":2,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.84,"d":10.866,"VBM_PBE":0.746,"CBM_PBE":0.746,"Eg_PBE":0.0,"VBM_PBE0":1.156,"CBM_PBE0":1.156,"Eg_PBE0":0.0,"IsGap":0,"e":-75.454,"e_rel":-0.347},{"full_name":"Y3N2O2H2_ABC_HM","name":"Y3N2O2H2","n":2,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.461,"d":10.135,"VBM_PBE":0.254,"CBM_PBE":0.254,"Eg_PBE":0.0,"VBM_PBE0":0.208,"CBM_PBE0":0.208,"Eg_PBE0":0.0,"IsGap":0,"e":-68.713,"e_rel":0.0},{"full_name":"Y3N2O2H2_ABC_HMX","name":"Y3N2O2H2","n":2,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.441,"d":10.252,"VBM_PBE":0.338,"CBM_PBE":0.338,"Eg_PBE":0.0,"VBM_PBE0":0.411,"CBM_PBE0":0.411,"Eg_PBE0":0.0,"IsGap":0,"e":-68.443,"e_rel":0.27},{"full_name":"Y3N2O2H2_ABC_HX","name":"Y3N2O2H2","n":2,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.418,"d":10.374,"VBM_PBE":0.442,"CBM_PBE":0.442,"Eg_PBE":0.0,"VBM_PBE0":0.52,"CBM_PBE0":0.52,"Eg_PBE0":0.0,"IsGap":0,"e":-68.164,"e_rel":0.549},{"full_name":"Y3N2O2H2_ABA_H","name":"Y3N2O2H2","n":2,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.416,"d":10.555,"VBM_PBE":0.145,"CBM_PBE":0.145,"Eg_PBE":0.0,"VBM_PBE0":0.181,"CBM_PBE0":0.181,"Eg_PBE0":0.0,"IsGap":0,"e":-66.781,"e_rel":1.932},{"full_name":"Y3N2O2H2_ABA_HMX","name":"Y3N2O2H2","n":2,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.39,"d":10.66,"VBM_PBE":0.27,"CBM_PBE":0.27,"Eg_PBE":0.0,"VBM_PBE0":0.295,"CBM_PBE0":0.295,"Eg_PBE0":0.0,"IsGap":0,"e":-66.544,"e_rel":2.169},{"full_name":"Y3N2O2H2_ABA_HX","name":"Y3N2O2H2","n":2,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.363,"d":10.753,"VBM_PBE":0.407,"CBM_PBE":0.407,"Eg_PBE":0.0,"VBM_PBE0":0.414,"CBM_PBE0":0.414,"Eg_PBE0":0.0,"IsGap":0,"e":-66.319,"e_rel":2.395},{"full_name":"Zr3N2O2H2_ABC_HM","name":"Zr3N2O2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.21,"d":10.05,"VBM_PBE":0.312,"CBM_PBE":0.312,"Eg_PBE":0.0,"VBM_PBE0":0.498,"CBM_PBE0":0.498,"Eg_PBE0":0.0,"IsGap":0,"e":-73.046,"e_rel":0.0},{"full_name":"Zr3N2O2H2_ABC_HMX","name":"Zr3N2O2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.187,"d":10.155,"VBM_PBE":0.311,"CBM_PBE":0.311,"Eg_PBE":0.0,"VBM_PBE0":0.584,"CBM_PBE0":0.584,"Eg_PBE0":0.0,"IsGap":0,"e":-73.263,"e_rel":-0.217},{"full_name":"Zr3N2O2H2_ABC_HX","name":"Zr3N2O2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.198,"d":10.094,"VBM_PBE":0.452,"CBM_PBE":0.452,"Eg_PBE":0.0,"VBM_PBE0":0.248,"CBM_PBE0":0.772,"Eg_PBE0":0.524,"IsGap":1,"e":-73.497,"e_rel":-0.451},{"full_name":"Zr3N2O2H2_ABA_H","name":"Zr3N2O2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.122,"d":10.67,"VBM_PBE":0.309,"CBM_PBE":0.309,"Eg_PBE":0.0,"VBM_PBE0":0.259,"CBM_PBE0":0.259,"Eg_PBE0":0.0,"IsGap":0,"e":-71.501,"e_rel":1.544},{"full_name":"Zr3N2O2H2_ABA_HMX","name":"Zr3N2O2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.126,"d":10.647,"VBM_PBE":0.177,"CBM_PBE":0.177,"Eg_PBE":0.0,"VBM_PBE0":0.511,"CBM_PBE0":0.511,"Eg_PBE0":0.0,"IsGap":0,"e":-71.678,"e_rel":1.368},{"full_name":"Zr3N2O2H2_ABA_HX","name":"Zr3N2O2H2","n":2,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.139,"d":10.587,"VBM_PBE":0.386,"CBM_PBE":0.386,"Eg_PBE":0.0,"VBM_PBE0":0.518,"CBM_PBE0":0.518,"Eg_PBE0":0.0,"IsGap":0,"e":-71.863,"e_rel":1.183},{"full_name":"Cr3C2S2_ABC_HM","name":"Cr3C2S2","n":2,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.007,"d":7.518,"VBM_PBE":-1.676,"CBM_PBE":-1.676,"Eg_PBE":0.0,"VBM_PBE0":-2.339,"CBM_PBE0":-2.339,"Eg_PBE0":0.0,"IsGap":0,"e":-56.621,"e_rel":0.0},{"full_name":"Cr3C2S2_ABC_HMX","name":"Cr3C2S2","n":2,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.941,"d":7.688,"VBM_PBE":-1.612,"CBM_PBE":-1.612,"Eg_PBE":0.0,"VBM_PBE0":-2.038,"CBM_PBE0":-2.038,"Eg_PBE0":0.0,"IsGap":0,"e":-56.761,"e_rel":-0.14},{"full_name":"Cr3C2S2_ABC_HX","name":"Cr3C2S2","n":2,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.922,"d":7.744,"VBM_PBE":-1.648,"CBM_PBE":-1.648,"Eg_PBE":0.0,"VBM_PBE0":-2.152,"CBM_PBE0":-2.152,"Eg_PBE0":0.0,"IsGap":0,"e":-57.034,"e_rel":-0.413},{"full_name":"Cr3C2S2_ABA_H","name":"Cr3C2S2","n":2,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.824,"d":8.262,"VBM_PBE":-0.775,"CBM_PBE":-0.775,"Eg_PBE":0.0,"VBM_PBE0":-0.952,"CBM_PBE0":-0.952,"Eg_PBE0":0.0,"IsGap":0,"e":-56.615,"e_rel":0.006},{"full_name":"Cr3C2S2_ABA_HMX","name":"Cr3C2S2","n":2,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.826,"d":8.231,"VBM_PBE":-0.89,"CBM_PBE":-0.89,"Eg_PBE":0.0,"VBM_PBE0":-1.141,"CBM_PBE0":-1.141,"Eg_PBE0":0.0,"IsGap":0,"e":-56.898,"e_rel":-0.277},{"full_name":"Cr3C2S2_ABA_HX","name":"Cr3C2S2","n":2,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.824,"d":8.218,"VBM_PBE":-1.069,"CBM_PBE":-1.069,"Eg_PBE":0.0,"VBM_PBE0":-1.634,"CBM_PBE0":-0.9,"Eg_PBE0":0.734,"IsGap":1,"e":-57.135,"e_rel":-0.514},{"full_name":"Hf3C2S2_ABC_HM","name":"Hf3C2S2","n":2,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.377,"d":8.49,"VBM_PBE":-2.65,"CBM_PBE":-2.65,"Eg_PBE":0.0,"VBM_PBE0":-2.941,"CBM_PBE0":-2.941,"Eg_PBE0":0.0,"IsGap":0,"e":-64.523,"e_rel":0.0},{"full_name":"Hf3C2S2_ABC_HMX","name":"Hf3C2S2","n":2,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.378,"d":8.499,"VBM_PBE":-2.683,"CBM_PBE":-2.683,"Eg_PBE":0.0,"VBM_PBE0":-2.96,"CBM_PBE0":-2.96,"Eg_PBE0":0.0,"IsGap":0,"e":-64.023,"e_rel":0.5},{"full_name":"Hf3C2S2_ABC_HX","name":"Hf3C2S2","n":2,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.374,"d":8.523,"VBM_PBE":-2.645,"CBM_PBE":-2.645,"Eg_PBE":0.0,"VBM_PBE0":-3.293,"CBM_PBE0":-2.747,"Eg_PBE0":0.546,"IsGap":1,"e":-63.539,"e_rel":0.984},{"full_name":"Hf3C2S2_ABA_H","name":"Hf3C2S2","n":2,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.377,"d":8.87,"VBM_PBE":-2.325,"CBM_PBE":-2.325,"Eg_PBE":0.0,"VBM_PBE0":-2.877,"CBM_PBE0":-2.312,"Eg_PBE0":0.565,"IsGap":1,"e":-61.599,"e_rel":2.924},{"full_name":"Hf3C2S2_ABA_HMX","name":"Hf3C2S2","n":2,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.356,"d":8.971,"VBM_PBE":-2.34,"CBM_PBE":-2.34,"Eg_PBE":0.0,"VBM_PBE0":-2.861,"CBM_PBE0":-2.388,"Eg_PBE0":0.473,"IsGap":1,"e":-61.114,"e_rel":3.409},{"full_name":"Hf3C2S2_ABA_HX","name":"Hf3C2S2","n":2,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.335,"d":9.064,"VBM_PBE":-2.336,"CBM_PBE":-2.336,"Eg_PBE":0.0,"VBM_PBE0":-3.001,"CBM_PBE0":-2.312,"Eg_PBE0":0.689,"IsGap":1,"e":-60.603,"e_rel":3.92},{"full_name":"Mo3C2S2_ABC_HM","name":"Mo3C2S2","n":2,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.142,"d":8.198,"VBM_PBE":-0.75,"CBM_PBE":-0.75,"Eg_PBE":0.0,"VBM_PBE0":-0.79,"CBM_PBE0":-0.79,"Eg_PBE0":0.0,"IsGap":0,"e":-60.227,"e_rel":0.0},{"full_name":"Mo3C2S2_ABC_HMX","name":"Mo3C2S2","n":2,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.13,"d":8.235,"VBM_PBE":-0.816,"CBM_PBE":-0.816,"Eg_PBE":0.0,"VBM_PBE0":-0.906,"CBM_PBE0":-0.906,"Eg_PBE0":0.0,"IsGap":0,"e":-60.809,"e_rel":-0.582},{"full_name":"Mo3C2S2_ABC_HX","name":"Mo3C2S2","n":2,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.09,"d":8.368,"VBM_PBE":-0.914,"CBM_PBE":-0.914,"Eg_PBE":0.0,"VBM_PBE0":-1.065,"CBM_PBE0":-1.065,"Eg_PBE0":0.0,"IsGap":0,"e":-61.284,"e_rel":-1.057},{"full_name":"Mo3C2S2_ABA_H","name":"Mo3C2S2","n":2,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.002,"d":8.963,"VBM_PBE":-0.746,"CBM_PBE":-0.746,"Eg_PBE":0.0,"VBM_PBE0":-0.799,"CBM_PBE0":-0.799,"Eg_PBE0":0.0,"IsGap":0,"e":-60.852,"e_rel":-0.624},{"full_name":"Mo3C2S2_ABA_HMX","name":"Mo3C2S2","n":2,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.013,"d":8.883,"VBM_PBE":-0.823,"CBM_PBE":-0.823,"Eg_PBE":0.0,"VBM_PBE0":-0.994,"CBM_PBE0":-0.994,"Eg_PBE0":0.0,"IsGap":0,"e":-61.346,"e_rel":-1.119},{"full_name":"Mo3C2S2_ABA_HX","name":"Mo3C2S2","n":2,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.015,"d":8.829,"VBM_PBE":-1.003,"CBM_PBE":-1.003,"Eg_PBE":0.0,"VBM_PBE0":-1.632,"CBM_PBE0":-0.88,"Eg_PBE0":0.752,"IsGap":1,"e":-61.814,"e_rel":-1.587},{"full_name":"Nb3C2S2_ABC_HM","name":"Nb3C2S2","n":2,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.248,"d":8.335,"VBM_PBE":-1.705,"CBM_PBE":-1.705,"Eg_PBE":0.0,"VBM_PBE0":-1.725,"CBM_PBE0":-1.725,"Eg_PBE0":0.0,"IsGap":0,"e":-61.986,"e_rel":0.0},{"full_name":"Nb3C2S2_ABC_HMX","name":"Nb3C2S2","n":2,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.247,"d":8.337,"VBM_PBE":-1.967,"CBM_PBE":-1.967,"Eg_PBE":0.0,"VBM_PBE0":-2.023,"CBM_PBE0":-2.023,"Eg_PBE0":0.0,"IsGap":0,"e":-61.919,"e_rel":0.067},{"full_name":"Nb3C2S2_ABC_HX","name":"Nb3C2S2","n":2,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.222,"d":8.441,"VBM_PBE":-2.296,"CBM_PBE":-2.296,"Eg_PBE":0.0,"VBM_PBE0":-2.28,"CBM_PBE0":-2.05,"Eg_PBE0":0.23,"IsGap":1,"e":-61.913,"e_rel":0.072},{"full_name":"Nb3C2S2_ABA_H","name":"Nb3C2S2","n":2,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.191,"d":8.898,"VBM_PBE":-1.449,"CBM_PBE":-1.449,"Eg_PBE":0.0,"VBM_PBE0":-1.559,"CBM_PBE0":-1.559,"Eg_PBE0":0.0,"IsGap":0,"e":-60.07,"e_rel":1.915},{"full_name":"Nb3C2S2_ABA_HMX","name":"Nb3C2S2","n":2,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.171,"d":8.971,"VBM_PBE":-1.804,"CBM_PBE":-1.804,"Eg_PBE":0.0,"VBM_PBE0":-1.839,"CBM_PBE0":-1.839,"Eg_PBE0":0.0,"IsGap":0,"e":-60.048,"e_rel":1.938},{"full_name":"Nb3C2S2_ABA_HX","name":"Nb3C2S2","n":2,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.158,"d":9.018,"VBM_PBE":-2.092,"CBM_PBE":-2.092,"Eg_PBE":0.0,"VBM_PBE0":-2.498,"CBM_PBE0":-2.498,"Eg_PBE0":0.0,"IsGap":0,"e":-59.974,"e_rel":2.012},{"full_name":"Sc3C2S2_ABC_HM","name":"Sc3C2S2","n":2,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.428,"d":8.397,"VBM_PBE":-3.539,"CBM_PBE":-3.539,"Eg_PBE":0.0,"VBM_PBE0":-4.026,"CBM_PBE0":-4.026,"Eg_PBE0":0.0,"IsGap":0,"e":-49.566,"e_rel":0.0},{"full_name":"Sc3C2S2_ABC_HMX","name":"Sc3C2S2","n":2,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.667,"d":7.218,"VBM_PBE":-2.754,"CBM_PBE":-2.754,"Eg_PBE":0.0,"VBM_PBE0":-3.081,"CBM_PBE0":-2.328,"Eg_PBE0":0.753,"IsGap":1,"e":-50.234,"e_rel":-0.668},{"full_name":"Sc3C2S2_ABC_HX","name":"Sc3C2S2","n":2,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.719,"d":6.848,"VBM_PBE":-1.136,"CBM_PBE":-1.136,"Eg_PBE":0.0,"VBM_PBE0":-1.059,"CBM_PBE0":-1.059,"Eg_PBE0":0.0,"IsGap":0,"e":-50.167,"e_rel":-0.601},{"full_name":"Sc3C2S2_ABA_H","name":"Sc3C2S2","n":2,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.678,"d":7.982,"VBM_PBE":-2.677,"CBM_PBE":-2.677,"Eg_PBE":0.0,"VBM_PBE0":-2.657,"CBM_PBE0":-2.657,"Eg_PBE0":0.0,"IsGap":0,"e":-49.767,"e_rel":-0.201},{"full_name":"Sc3C2S2_ABA_HMX","name":"Sc3C2S2","n":2,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.671,"d":8.046,"VBM_PBE":-2.723,"CBM_PBE":-2.723,"Eg_PBE":0.0,"VBM_PBE0":-2.696,"CBM_PBE0":-2.696,"Eg_PBE0":0.0,"IsGap":0,"e":-49.611,"e_rel":-0.045},{"full_name":"Sc3C2S2_ABA_HX","name":"Sc3C2S2","n":2,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.658,"d":8.099,"VBM_PBE":-2.79,"CBM_PBE":-2.79,"Eg_PBE":0.0,"VBM_PBE0":-2.784,"CBM_PBE0":-2.784,"Eg_PBE0":0.0,"IsGap":0,"e":-49.446,"e_rel":0.119},{"full_name":"Ta3C2S2_ABC_HM","name":"Ta3C2S2","n":2,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.241,"d":8.247,"VBM_PBE":-1.19,"CBM_PBE":-1.19,"Eg_PBE":0.0,"VBM_PBE0":-1.235,"CBM_PBE0":-1.235,"Eg_PBE0":0.0,"IsGap":0,"e":-67.818,"e_rel":0.0},{"full_name":"Ta3C2S2_ABC_HMX","name":"Ta3C2S2","n":2,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.219,"d":8.348,"VBM_PBE":-1.478,"CBM_PBE":-1.478,"Eg_PBE":0.0,"VBM_PBE0":-1.438,"CBM_PBE0":-1.438,"Eg_PBE0":0.0,"IsGap":0,"e":-67.749,"e_rel":0.068},{"full_name":"Ta3C2S2_ABC_HX","name":"Ta3C2S2","n":2,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.207,"d":8.395,"VBM_PBE":-1.815,"CBM_PBE":-1.815,"Eg_PBE":0.0,"VBM_PBE0":-1.617,"CBM_PBE0":-1.617,"Eg_PBE0":0.0,"IsGap":0,"e":-67.719,"e_rel":0.099},{"full_name":"Ta3C2S2_ABA_H","name":"Ta3C2S2","n":2,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.177,"d":8.871,"VBM_PBE":-1.082,"CBM_PBE":-1.082,"Eg_PBE":0.0,"VBM_PBE0":-1.215,"CBM_PBE0":-1.215,"Eg_PBE0":0.0,"IsGap":0,"e":-65.946,"e_rel":1.872},{"full_name":"Ta3C2S2_ABA_HMX","name":"Ta3C2S2","n":2,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.161,"d":8.929,"VBM_PBE":-1.531,"CBM_PBE":-1.531,"Eg_PBE":0.0,"VBM_PBE0":-1.667,"CBM_PBE0":-1.667,"Eg_PBE0":0.0,"IsGap":0,"e":-65.861,"e_rel":1.957},{"full_name":"Ta3C2S2_ABA_HX","name":"Ta3C2S2","n":2,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.14,"d":9.015,"VBM_PBE":-1.897,"CBM_PBE":-1.897,"Eg_PBE":0.0,"VBM_PBE0":-2.379,"CBM_PBE0":-2.379,"Eg_PBE0":0.0,"IsGap":0,"e":-65.71,"e_rel":2.108},{"full_name":"Ti3C2S2_ABC_HM","name":"Ti3C2S2","n":2,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.139,"d":8.093,"VBM_PBE":-2.417,"CBM_PBE":-2.417,"Eg_PBE":0.0,"VBM_PBE0":-2.671,"CBM_PBE0":-2.671,"Eg_PBE0":0.0,"IsGap":0,"e":-57.122,"e_rel":0.0},{"full_name":"Ti3C2S2_ABC_HMX","name":"Ti3C2S2","n":2,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.145,"d":8.111,"VBM_PBE":-2.46,"CBM_PBE":-2.46,"Eg_PBE":0.0,"VBM_PBE0":-2.655,"CBM_PBE0":-2.655,"Eg_PBE0":0.0,"IsGap":0,"e":-56.666,"e_rel":0.456},{"full_name":"Ti3C2S2_ABC_HX","name":"Ti3C2S2","n":2,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.174,"d":7.99,"VBM_PBE":-2.45,"CBM_PBE":-2.45,"Eg_PBE":0.0,"VBM_PBE0":-2.655,"CBM_PBE0":-2.623,"Eg_PBE0":0.032,"IsGap":1,"e":-56.189,"e_rel":0.933},{"full_name":"Ti3C2S2_ABA_H","name":"Ti3C2S2","n":2,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.113,"d":8.589,"VBM_PBE":-2.356,"CBM_PBE":-2.356,"Eg_PBE":0.0,"VBM_PBE0":-2.648,"CBM_PBE0":-2.648,"Eg_PBE0":0.0,"IsGap":0,"e":-54.521,"e_rel":2.6},{"full_name":"Ti3C2S2_ABA_HMX","name":"Ti3C2S2","n":2,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.128,"d":8.555,"VBM_PBE":-2.276,"CBM_PBE":-2.276,"Eg_PBE":0.0,"VBM_PBE0":-2.368,"CBM_PBE0":-2.368,"Eg_PBE0":0.0,"IsGap":0,"e":-54.098,"e_rel":3.024},{"full_name":"Ti3C2S2_ABA_HX","name":"Ti3C2S2","n":2,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.156,"d":8.485,"VBM_PBE":-2.516,"CBM_PBE":-2.516,"Eg_PBE":0.0,"VBM_PBE0":-3.023,"CBM_PBE0":-2.496,"Eg_PBE0":0.527,"IsGap":1,"e":-53.613,"e_rel":3.509},{"full_name":"V3C2S2_ABC_HM","name":"V3C2S2","n":2,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.011,"d":7.779,"VBM_PBE":-1.444,"CBM_PBE":-1.444,"Eg_PBE":0.0,"VBM_PBE0":-1.533,"CBM_PBE0":-1.533,"Eg_PBE0":0.0,"IsGap":0,"e":-58.301,"e_rel":0.0},{"full_name":"V3C2S2_ABC_HMX","name":"V3C2S2","n":2,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.018,"d":7.759,"VBM_PBE":-1.639,"CBM_PBE":-1.639,"Eg_PBE":0.0,"VBM_PBE0":-1.678,"CBM_PBE0":-1.678,"Eg_PBE0":0.0,"IsGap":0,"e":-58.204,"e_rel":0.097},{"full_name":"V3C2S2_ABC_HX","name":"V3C2S2","n":2,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.994,"d":7.872,"VBM_PBE":-1.794,"CBM_PBE":-1.794,"Eg_PBE":0.0,"VBM_PBE0":-2.236,"CBM_PBE0":-1.83,"Eg_PBE0":0.406,"IsGap":1,"e":-58.036,"e_rel":0.265},{"full_name":"V3C2S2_ABA_H","name":"V3C2S2","n":2,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.971,"d":8.26,"VBM_PBE":-1.251,"CBM_PBE":-1.251,"Eg_PBE":0.0,"VBM_PBE0":-1.569,"CBM_PBE0":-1.569,"Eg_PBE0":0.0,"IsGap":0,"e":-56.675,"e_rel":1.626},{"full_name":"V3C2S2_ABA_HMX","name":"V3C2S2","n":2,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.951,"d":8.335,"VBM_PBE":-1.53,"CBM_PBE":-1.53,"Eg_PBE":0.0,"VBM_PBE0":-1.802,"CBM_PBE0":-1.802,"Eg_PBE0":0.0,"IsGap":0,"e":-56.542,"e_rel":1.759},{"full_name":"V3C2S2_ABA_HX","name":"V3C2S2","n":2,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.943,"d":8.399,"VBM_PBE":-1.834,"CBM_PBE":-1.834,"Eg_PBE":0.0,"VBM_PBE0":-2.213,"CBM_PBE0":-2.213,"Eg_PBE0":0.0,"IsGap":0,"e":-56.39,"e_rel":1.911},{"full_name":"W3C2S2_ABC_HM","name":"W3C2S2","n":2,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.154,"d":8.174,"VBM_PBE":-0.554,"CBM_PBE":-0.554,"Eg_PBE":0.0,"VBM_PBE0":-0.545,"CBM_PBE0":-0.545,"Eg_PBE0":0.0,"IsGap":0,"e":-66.0,"e_rel":0.0},{"full_name":"W3C2S2_ABC_HMX","name":"W3C2S2","n":2,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.133,"d":8.271,"VBM_PBE":-0.636,"CBM_PBE":-0.636,"Eg_PBE":0.0,"VBM_PBE0":-0.615,"CBM_PBE0":-0.615,"Eg_PBE0":0.0,"IsGap":0,"e":-66.542,"e_rel":-0.542},{"full_name":"W3C2S2_ABC_HX","name":"W3C2S2","n":2,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.071,"d":8.521,"VBM_PBE":-0.708,"CBM_PBE":-0.708,"Eg_PBE":0.0,"VBM_PBE0":-0.841,"CBM_PBE0":-0.841,"Eg_PBE0":0.0,"IsGap":0,"e":-66.943,"e_rel":-0.943},{"full_name":"W3C2S2_ABA_H","name":"W3C2S2","n":2,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.006,"d":9.009,"VBM_PBE":-0.705,"CBM_PBE":-0.705,"Eg_PBE":0.0,"VBM_PBE0":-0.817,"CBM_PBE0":-0.817,"Eg_PBE0":0.0,"IsGap":0,"e":-66.982,"e_rel":-0.982},{"full_name":"W3C2S2_ABA_HMX","name":"W3C2S2","n":2,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.016,"d":8.926,"VBM_PBE":-0.785,"CBM_PBE":-0.785,"Eg_PBE":0.0,"VBM_PBE0":-0.94,"CBM_PBE0":-0.94,"Eg_PBE0":0.0,"IsGap":0,"e":-67.543,"e_rel":-1.543},{"full_name":"W3C2S2_ABA_HX","name":"W3C2S2","n":2,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.015,"d":8.904,"VBM_PBE":-1.118,"CBM_PBE":-0.902,"Eg_PBE":0.216,"VBM_PBE0":-1.472,"CBM_PBE0":-0.678,"Eg_PBE0":0.794,"IsGap":1,"e":-68.167,"e_rel":-2.167},{"full_name":"Y3C2S2_ABC_HM","name":"Y3C2S2","n":2,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.785,"d":8.62,"VBM_PBE":-3.555,"CBM_PBE":-3.555,"Eg_PBE":0.0,"VBM_PBE0":-4.334,"CBM_PBE0":-4.334,"Eg_PBE0":0.0,"IsGap":0,"e":-49.726,"e_rel":0.0},{"full_name":"Y3C2S2_ABC_HMX","name":"Y3C2S2","n":2,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.981,"d":7.672,"VBM_PBE":-2.71,"CBM_PBE":-2.71,"Eg_PBE":0.0,"VBM_PBE0":-3.341,"CBM_PBE0":-2.178,"Eg_PBE0":1.163,"IsGap":1,"e":-50.098,"e_rel":-0.373},{"full_name":"Y3C2S2_ABC_HX","name":"Y3C2S2","n":2,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.945,"d":7.765,"VBM_PBE":-2.094,"CBM_PBE":-2.094,"Eg_PBE":0.0,"VBM_PBE0":-2.074,"CBM_PBE0":-1.722,"Eg_PBE0":0.352,"IsGap":1,"e":-49.84,"e_rel":-0.114},{"full_name":"Y3C2S2_ABA_H","name":"Y3C2S2","n":2,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.992,"d":8.367,"VBM_PBE":-2.502,"CBM_PBE":-2.502,"Eg_PBE":0.0,"VBM_PBE0":-2.219,"CBM_PBE0":-2.219,"Eg_PBE0":0.0,"IsGap":0,"e":-49.796,"e_rel":-0.071},{"full_name":"Y3C2S2_ABA_HMX","name":"Y3C2S2","n":2,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.982,"d":8.452,"VBM_PBE":-2.527,"CBM_PBE":-2.527,"Eg_PBE":0.0,"VBM_PBE0":-2.354,"CBM_PBE0":-2.354,"Eg_PBE0":0.0,"IsGap":0,"e":-49.691,"e_rel":0.034},{"full_name":"Y3C2S2_ABA_HX","name":"Y3C2S2","n":2,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.952,"d":8.507,"VBM_PBE":-2.498,"CBM_PBE":-2.498,"Eg_PBE":0.0,"VBM_PBE0":-2.496,"CBM_PBE0":-2.496,"Eg_PBE0":0.0,"IsGap":0,"e":-49.572,"e_rel":0.154},{"full_name":"Zr3C2S2_ABC_HM","name":"Zr3C2S2","n":2,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.432,"d":8.57,"VBM_PBE":-2.826,"CBM_PBE":-2.826,"Eg_PBE":0.0,"VBM_PBE0":-3.121,"CBM_PBE0":-3.121,"Eg_PBE0":0.0,"IsGap":0,"e":-59.616,"e_rel":0.0},{"full_name":"Zr3C2S2_ABC_HMX","name":"Zr3C2S2","n":2,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.426,"d":8.61,"VBM_PBE":-2.869,"CBM_PBE":-2.869,"Eg_PBE":0.0,"VBM_PBE0":-3.138,"CBM_PBE0":-3.138,"Eg_PBE0":0.0,"IsGap":0,"e":-59.189,"e_rel":0.427},{"full_name":"Zr3C2S2_ABC_HX","name":"Zr3C2S2","n":2,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.425,"d":8.632,"VBM_PBE":-2.807,"CBM_PBE":-2.807,"Eg_PBE":0.0,"VBM_PBE0":-3.349,"CBM_PBE0":-2.911,"Eg_PBE0":0.438,"IsGap":1,"e":-58.771,"e_rel":0.845},{"full_name":"Zr3C2S2_ABA_H","name":"Zr3C2S2","n":2,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.428,"d":8.977,"VBM_PBE":-2.523,"CBM_PBE":-2.523,"Eg_PBE":0.0,"VBM_PBE0":-3.071,"CBM_PBE0":-2.529,"Eg_PBE0":0.542,"IsGap":1,"e":-56.762,"e_rel":2.854},{"full_name":"Zr3C2S2_ABA_HMX","name":"Zr3C2S2","n":2,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.407,"d":9.06,"VBM_PBE":-2.502,"CBM_PBE":-2.502,"Eg_PBE":0.0,"VBM_PBE0":-3.031,"CBM_PBE0":-2.579,"Eg_PBE0":0.452,"IsGap":1,"e":-56.379,"e_rel":3.237},{"full_name":"Zr3C2S2_ABA_HX","name":"Zr3C2S2","n":2,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.384,"d":9.163,"VBM_PBE":-2.502,"CBM_PBE":-2.502,"Eg_PBE":0.0,"VBM_PBE0":-2.977,"CBM_PBE0":-2.496,"Eg_PBE0":0.481,"IsGap":1,"e":-55.977,"e_rel":3.639},{"full_name":"Cr3N2S2_ABC_HM","name":"Cr3N2S2","n":2,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.037,"d":7.475,"VBM_PBE":-1.477,"CBM_PBE":-1.477,"Eg_PBE":0.0,"VBM_PBE0":-2.606,"CBM_PBE0":-2.606,"Eg_PBE0":0.0,"IsGap":0,"e":-56.563,"e_rel":0.0},{"full_name":"Cr3N2S2_ABC_HMX","name":"Cr3N2S2","n":2,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.928,"d":7.787,"VBM_PBE":-1.003,"CBM_PBE":-1.003,"Eg_PBE":0.0,"VBM_PBE0":-1.703,"CBM_PBE0":-1.703,"Eg_PBE0":0.0,"IsGap":0,"e":-56.722,"e_rel":-0.158},{"full_name":"Cr3N2S2_ABC_HX","name":"Cr3N2S2","n":2,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.915,"d":7.847,"VBM_PBE":-0.957,"CBM_PBE":-0.957,"Eg_PBE":0.0,"VBM_PBE0":-1.579,"CBM_PBE0":-1.579,"Eg_PBE0":0.0,"IsGap":0,"e":-56.936,"e_rel":-0.373},{"full_name":"Cr3N2S2_ABA_H","name":"Cr3N2S2","n":2,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.807,"d":8.204,"VBM_PBE":-0.207,"CBM_PBE":-0.207,"Eg_PBE":0.0,"VBM_PBE0":-0.479,"CBM_PBE0":-0.479,"Eg_PBE0":0.0,"IsGap":0,"e":-56.943,"e_rel":-0.379},{"full_name":"Cr3N2S2_ABA_HMX","name":"Cr3N2S2","n":2,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.803,"d":8.194,"VBM_PBE":-0.068,"CBM_PBE":-0.068,"Eg_PBE":0.0,"VBM_PBE0":-0.3,"CBM_PBE0":-0.1,"Eg_PBE0":0.2,"IsGap":1,"e":-57.149,"e_rel":-0.585},{"full_name":"Cr3N2S2_ABA_HX","name":"Cr3N2S2","n":2,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.807,"d":8.158,"VBM_PBE":0.1,"CBM_PBE":0.1,"Eg_PBE":0.0,"VBM_PBE0":-0.113,"CBM_PBE0":-0.113,"Eg_PBE0":0.0,"IsGap":0,"e":-57.257,"e_rel":-0.694},{"full_name":"Hf3N2S2_ABC_HM","name":"Hf3N2S2","n":2,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.328,"d":8.311,"VBM_PBE":-1.401,"CBM_PBE":-1.401,"Eg_PBE":0.0,"VBM_PBE0":-1.236,"CBM_PBE0":-1.236,"Eg_PBE0":0.0,"IsGap":0,"e":-66.009,"e_rel":0.0},{"full_name":"Hf3N2S2_ABC_HMX","name":"Hf3N2S2","n":2,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.32,"d":8.367,"VBM_PBE":-1.635,"CBM_PBE":-1.635,"Eg_PBE":0.0,"VBM_PBE0":-1.541,"CBM_PBE0":-1.541,"Eg_PBE0":0.0,"IsGap":0,"e":-65.792,"e_rel":0.217},{"full_name":"Hf3N2S2_ABC_HX","name":"Hf3N2S2","n":2,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.295,"d":8.504,"VBM_PBE":-1.936,"CBM_PBE":-1.936,"Eg_PBE":0.0,"VBM_PBE0":-2.117,"CBM_PBE0":-2.117,"Eg_PBE0":0.0,"IsGap":0,"e":-65.455,"e_rel":0.554},{"full_name":"Hf3N2S2_ABA_H","name":"Hf3N2S2","n":2,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.28,"d":8.831,"VBM_PBE":-1.039,"CBM_PBE":-1.039,"Eg_PBE":0.0,"VBM_PBE0":-0.854,"CBM_PBE0":-0.854,"Eg_PBE0":0.0,"IsGap":0,"e":-64.073,"e_rel":1.936},{"full_name":"Hf3N2S2_ABA_HMX","name":"Hf3N2S2","n":2,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.265,"d":8.914,"VBM_PBE":-1.373,"CBM_PBE":-1.373,"Eg_PBE":0.0,"VBM_PBE0":-1.382,"CBM_PBE0":-1.382,"Eg_PBE0":0.0,"IsGap":0,"e":-63.785,"e_rel":2.224},{"full_name":"Hf3N2S2_ABA_HX","name":"Hf3N2S2","n":2,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.246,"d":8.993,"VBM_PBE":-1.637,"CBM_PBE":-1.637,"Eg_PBE":0.0,"VBM_PBE0":-1.789,"CBM_PBE0":-1.789,"Eg_PBE0":0.0,"IsGap":0,"e":-63.435,"e_rel":2.574},{"full_name":"Mo3N2S2_ABC_HM","name":"Mo3N2S2","n":2,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.976,"d":8.95,"VBM_PBE":-0.126,"CBM_PBE":-0.126,"Eg_PBE":0.0,"VBM_PBE0":-0.207,"CBM_PBE0":-0.207,"Eg_PBE0":0.0,"IsGap":0,"e":-59.229,"e_rel":0.0},{"full_name":"Mo3N2S2_ABC_HMX","name":"Mo3N2S2","n":2,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.006,"d":8.778,"VBM_PBE":0.253,"CBM_PBE":0.253,"Eg_PBE":0.0,"VBM_PBE0":0.226,"CBM_PBE0":0.226,"Eg_PBE0":0.0,"IsGap":0,"e":-59.754,"e_rel":-0.525},{"full_name":"Mo3N2S2_ABC_HX","name":"Mo3N2S2","n":2,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.987,"d":8.827,"VBM_PBE":0.545,"CBM_PBE":0.545,"Eg_PBE":0.0,"VBM_PBE0":0.643,"CBM_PBE0":0.643,"Eg_PBE0":0.0,"IsGap":0,"e":-60.05,"e_rel":-0.822},{"full_name":"Mo3N2S2_ABA_H","name":"Mo3N2S2","n":2,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.973,"d":8.992,"VBM_PBE":-0.18,"CBM_PBE":-0.18,"Eg_PBE":0.0,"VBM_PBE0":-0.313,"CBM_PBE0":-0.313,"Eg_PBE0":0.0,"IsGap":0,"e":-60.557,"e_rel":-1.328},{"full_name":"Mo3N2S2_ABA_HMX","name":"Mo3N2S2","n":2,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.988,"d":8.902,"VBM_PBE":0.179,"CBM_PBE":0.179,"Eg_PBE":0.0,"VBM_PBE0":0.131,"CBM_PBE0":0.131,"Eg_PBE0":0.0,"IsGap":0,"e":-60.719,"e_rel":-1.49},{"full_name":"Mo3N2S2_ABA_HX","name":"Mo3N2S2","n":2,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.005,"d":8.791,"VBM_PBE":0.488,"CBM_PBE":0.488,"Eg_PBE":0.0,"VBM_PBE0":0.559,"CBM_PBE0":0.559,"Eg_PBE0":0.0,"IsGap":0,"e":-60.718,"e_rel":-1.49},{"full_name":"Nb3N2S2_ABC_HM","name":"Nb3N2S2","n":2,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.23,"d":8.218,"VBM_PBE":-1.402,"CBM_PBE":-1.402,"Eg_PBE":0.0,"VBM_PBE0":-1.418,"CBM_PBE0":-1.418,"Eg_PBE0":0.0,"IsGap":0,"e":-61.776,"e_rel":0.0},{"full_name":"Nb3N2S2_ABC_HMX","name":"Nb3N2S2","n":2,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.206,"d":8.33,"VBM_PBE":-1.458,"CBM_PBE":-1.458,"Eg_PBE":0.0,"VBM_PBE0":-1.585,"CBM_PBE0":-1.585,"Eg_PBE0":0.0,"IsGap":0,"e":-62.008,"e_rel":-0.232},{"full_name":"Nb3N2S2_ABC_HX","name":"Nb3N2S2","n":2,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.165,"d":8.514,"VBM_PBE":-1.411,"CBM_PBE":-1.411,"Eg_PBE":0.0,"VBM_PBE0":-1.566,"CBM_PBE0":-1.566,"Eg_PBE0":0.0,"IsGap":0,"e":-62.089,"e_rel":-0.314},{"full_name":"Nb3N2S2_ABA_H","name":"Nb3N2S2","n":2,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.079,"d":9.136,"VBM_PBE":-1.535,"CBM_PBE":-1.535,"Eg_PBE":0.0,"VBM_PBE0":-1.729,"CBM_PBE0":-1.729,"Eg_PBE0":0.0,"IsGap":0,"e":-61.393,"e_rel":0.383},{"full_name":"Nb3N2S2_ABA_HMX","name":"Nb3N2S2","n":2,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.082,"d":9.092,"VBM_PBE":-1.632,"CBM_PBE":-1.632,"Eg_PBE":0.0,"VBM_PBE0":-1.856,"CBM_PBE0":-1.856,"Eg_PBE0":0.0,"IsGap":0,"e":-61.678,"e_rel":0.098},{"full_name":"Nb3N2S2_ABA_HX","name":"Nb3N2S2","n":2,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.086,"d":9.051,"VBM_PBE":-1.768,"CBM_PBE":-1.768,"Eg_PBE":0.0,"VBM_PBE0":-2.048,"CBM_PBE0":-2.048,"Eg_PBE0":0.0,"IsGap":0,"e":-61.993,"e_rel":-0.217},{"full_name":"Sc3N2S2_ABC_HM","name":"Sc3N2S2","n":2,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.271,"d":8.546,"VBM_PBE":-3.092,"CBM_PBE":-3.092,"Eg_PBE":0.0,"VBM_PBE0":-3.528,"CBM_PBE0":-3.528,"Eg_PBE0":0.0,"IsGap":0,"e":-54.605,"e_rel":0.0},{"full_name":"Sc3N2S2_ABC_HMX","name":"Sc3N2S2","n":2,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.25,"d":8.67,"VBM_PBE":-3.072,"CBM_PBE":-3.072,"Eg_PBE":0.0,"VBM_PBE0":-3.489,"CBM_PBE0":-3.489,"Eg_PBE0":0.0,"IsGap":0,"e":-54.195,"e_rel":0.41},{"full_name":"Sc3N2S2_ABC_HX","name":"Sc3N2S2","n":2,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.229,"d":8.786,"VBM_PBE":-3.023,"CBM_PBE":-3.023,"Eg_PBE":0.0,"VBM_PBE0":-3.446,"CBM_PBE0":-3.446,"Eg_PBE0":0.0,"IsGap":0,"e":-53.777,"e_rel":0.828},{"full_name":"Sc3N2S2_ABA_H","name":"Sc3N2S2","n":2,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.225,"d":8.997,"VBM_PBE":-2.887,"CBM_PBE":-2.887,"Eg_PBE":0.0,"VBM_PBE0":-3.32,"CBM_PBE0":-3.32,"Eg_PBE0":0.0,"IsGap":0,"e":-52.732,"e_rel":1.873},{"full_name":"Sc3N2S2_ABA_HMX","name":"Sc3N2S2","n":2,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.21,"d":9.087,"VBM_PBE":-2.913,"CBM_PBE":-2.913,"Eg_PBE":0.0,"VBM_PBE0":-3.328,"CBM_PBE0":-3.328,"Eg_PBE0":0.0,"IsGap":0,"e":-52.375,"e_rel":2.23},{"full_name":"Sc3N2S2_ABA_HX","name":"Sc3N2S2","n":2,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.186,"d":9.193,"VBM_PBE":-2.842,"CBM_PBE":-2.842,"Eg_PBE":0.0,"VBM_PBE0":-3.246,"CBM_PBE0":-3.246,"Eg_PBE0":0.0,"IsGap":0,"e":-51.988,"e_rel":2.617},{"full_name":"Ta3N2S2_ABC_HM","name":"Ta3N2S2","n":2,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.22,"d":8.134,"VBM_PBE":-0.888,"CBM_PBE":-0.888,"Eg_PBE":0.0,"VBM_PBE0":-0.915,"CBM_PBE0":-0.915,"Eg_PBE0":0.0,"IsGap":0,"e":-67.136,"e_rel":0.0},{"full_name":"Ta3N2S2_ABC_HMX","name":"Ta3N2S2","n":2,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.194,"d":8.261,"VBM_PBE":-0.995,"CBM_PBE":-0.995,"Eg_PBE":0.0,"VBM_PBE0":-1.087,"CBM_PBE0":-1.087,"Eg_PBE0":0.0,"IsGap":0,"e":-67.35,"e_rel":-0.214},{"full_name":"Ta3N2S2_ABC_HX","name":"Ta3N2S2","n":2,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.154,"d":8.451,"VBM_PBE":-0.893,"CBM_PBE":-0.893,"Eg_PBE":0.0,"VBM_PBE0":-0.97,"CBM_PBE0":-0.97,"Eg_PBE0":0.0,"IsGap":0,"e":-67.398,"e_rel":-0.261},{"full_name":"Ta3N2S2_ABA_H","name":"Ta3N2S2","n":2,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.06,"d":9.119,"VBM_PBE":-1.191,"CBM_PBE":-1.191,"Eg_PBE":0.0,"VBM_PBE0":-1.358,"CBM_PBE0":-1.358,"Eg_PBE0":0.0,"IsGap":0,"e":-66.83,"e_rel":0.307},{"full_name":"Ta3N2S2_ABA_HMX","name":"Ta3N2S2","n":2,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.065,"d":9.087,"VBM_PBE":-1.338,"CBM_PBE":-1.338,"Eg_PBE":0.0,"VBM_PBE0":-1.594,"CBM_PBE0":-1.594,"Eg_PBE0":0.0,"IsGap":0,"e":-67.154,"e_rel":-0.018},{"full_name":"Ta3N2S2_ABA_HX","name":"Ta3N2S2","n":2,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.067,"d":9.06,"VBM_PBE":-1.503,"CBM_PBE":-1.503,"Eg_PBE":0.0,"VBM_PBE0":-1.818,"CBM_PBE0":-1.818,"Eg_PBE0":0.0,"IsGap":0,"e":-67.501,"e_rel":-0.365},{"full_name":"Ti3N2S2_ABC_HM","name":"Ti3N2S2","n":2,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.12,"d":7.865,"VBM_PBE":-1.464,"CBM_PBE":-1.464,"Eg_PBE":0.0,"VBM_PBE0":-1.366,"CBM_PBE0":-1.366,"Eg_PBE0":0.0,"IsGap":0,"e":-58.963,"e_rel":0.0},{"full_name":"Ti3N2S2_ABC_HMX","name":"Ti3N2S2","n":2,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.105,"d":7.959,"VBM_PBE":-1.6,"CBM_PBE":-1.6,"Eg_PBE":0.0,"VBM_PBE0":-1.802,"CBM_PBE0":-1.278,"Eg_PBE0":0.524,"IsGap":1,"e":-58.683,"e_rel":0.28},{"full_name":"Ti3N2S2_ABC_HX","name":"Ti3N2S2","n":2,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.088,"d":8.057,"VBM_PBE":-1.798,"CBM_PBE":-1.798,"Eg_PBE":0.0,"VBM_PBE0":-1.784,"CBM_PBE0":-1.784,"Eg_PBE0":0.0,"IsGap":0,"e":-58.353,"e_rel":0.61},{"full_name":"Ti3N2S2_ABA_H","name":"Ti3N2S2","n":2,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.08,"d":8.329,"VBM_PBE":-1.266,"CBM_PBE":-1.266,"Eg_PBE":0.0,"VBM_PBE0":-1.077,"CBM_PBE0":-1.077,"Eg_PBE0":0.0,"IsGap":0,"e":-57.436,"e_rel":1.527},{"full_name":"Ti3N2S2_ABA_HMX","name":"Ti3N2S2","n":2,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.063,"d":8.413,"VBM_PBE":-1.478,"CBM_PBE":-1.478,"Eg_PBE":0.0,"VBM_PBE0":-1.352,"CBM_PBE0":-1.352,"Eg_PBE0":0.0,"IsGap":0,"e":-57.075,"e_rel":1.889},{"full_name":"Ti3N2S2_ABA_HX","name":"Ti3N2S2","n":2,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.049,"d":8.498,"VBM_PBE":-1.675,"CBM_PBE":-1.675,"Eg_PBE":0.0,"VBM_PBE0":-1.79,"CBM_PBE0":-1.79,"Eg_PBE0":0.0,"IsGap":0,"e":-56.731,"e_rel":2.232},{"full_name":"V3N2S2_ABC_HM","name":"V3N2S2","n":2,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.996,"d":7.703,"VBM_PBE":-1.249,"CBM_PBE":-1.249,"Eg_PBE":0.0,"VBM_PBE0":-1.159,"CBM_PBE0":-1.159,"Eg_PBE0":0.0,"IsGap":0,"e":-58.586,"e_rel":0.0},{"full_name":"V3N2S2_ABC_HMX","name":"V3N2S2","n":2,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.972,"d":7.802,"VBM_PBE":-1.37,"CBM_PBE":-1.37,"Eg_PBE":0.0,"VBM_PBE0":-1.579,"CBM_PBE0":-1.579,"Eg_PBE0":0.0,"IsGap":0,"e":-58.716,"e_rel":-0.129},{"full_name":"V3N2S2_ABC_HX","name":"V3N2S2","n":2,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.942,"d":7.944,"VBM_PBE":-1.432,"CBM_PBE":-1.432,"Eg_PBE":0.0,"VBM_PBE0":-2.05,"CBM_PBE0":-1.67,"Eg_PBE0":0.38,"IsGap":1,"e":-58.761,"e_rel":-0.174},{"full_name":"V3N2S2_ABA_H","name":"V3N2S2","n":2,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.87,"d":8.419,"VBM_PBE":-0.997,"CBM_PBE":-0.997,"Eg_PBE":0.0,"VBM_PBE0":-0.941,"CBM_PBE0":-0.941,"Eg_PBE0":0.0,"IsGap":0,"e":-58.295,"e_rel":0.291},{"full_name":"V3N2S2_ABA_HMX","name":"V3N2S2","n":2,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.868,"d":8.413,"VBM_PBE":-1.156,"CBM_PBE":-1.156,"Eg_PBE":0.0,"VBM_PBE0":-1.019,"CBM_PBE0":-1.019,"Eg_PBE0":0.0,"IsGap":0,"e":-58.439,"e_rel":0.147},{"full_name":"V3N2S2_ABA_HX","name":"V3N2S2","n":2,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.865,"d":8.409,"VBM_PBE":-1.32,"CBM_PBE":-1.32,"Eg_PBE":0.0,"VBM_PBE0":-1.445,"CBM_PBE0":-1.445,"Eg_PBE0":0.0,"IsGap":0,"e":-58.589,"e_rel":-0.002},{"full_name":"W3N2S2_ABC_HM","name":"W3N2S2","n":2,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.964,"d":9.101,"VBM_PBE":-0.073,"CBM_PBE":-0.073,"Eg_PBE":0.0,"VBM_PBE0":-0.312,"CBM_PBE0":-0.312,"Eg_PBE0":0.0,"IsGap":0,"e":-64.436,"e_rel":0.0},{"full_name":"W3N2S2_ABC_HMX","name":"W3N2S2","n":2,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.962,"d":9.128,"VBM_PBE":0.395,"CBM_PBE":0.395,"Eg_PBE":0.0,"VBM_PBE0":0.371,"CBM_PBE0":0.371,"Eg_PBE0":0.0,"IsGap":0,"e":-64.94,"e_rel":-0.504},{"full_name":"W3N2S2_ABC_HX","name":"W3N2S2","n":2,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.967,"d":9.034,"VBM_PBE":0.785,"CBM_PBE":0.785,"Eg_PBE":0.0,"VBM_PBE0":0.96,"CBM_PBE0":0.96,"Eg_PBE0":0.0,"IsGap":0,"e":-65.247,"e_rel":-0.812},{"full_name":"W3N2S2_ABA_H","name":"W3N2S2","n":2,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.973,"d":9.085,"VBM_PBE":-0.127,"CBM_PBE":-0.127,"Eg_PBE":0.0,"VBM_PBE0":-0.248,"CBM_PBE0":-0.248,"Eg_PBE0":0.0,"IsGap":0,"e":-65.911,"e_rel":-1.475},{"full_name":"W3N2S2_ABA_HMX","name":"W3N2S2","n":2,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.981,"d":9.044,"VBM_PBE":0.287,"CBM_PBE":0.287,"Eg_PBE":0.0,"VBM_PBE0":0.275,"CBM_PBE0":0.275,"Eg_PBE0":0.0,"IsGap":0,"e":-66.027,"e_rel":-1.591},{"full_name":"W3N2S2_ABA_HX","name":"W3N2S2","n":2,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.004,"d":8.891,"VBM_PBE":0.658,"CBM_PBE":0.658,"Eg_PBE":0.0,"VBM_PBE0":0.753,"CBM_PBE0":0.753,"Eg_PBE0":0.0,"IsGap":0,"e":-65.944,"e_rel":-1.508},{"full_name":"Y3N2S2_ABC_HM","name":"Y3N2S2","n":2,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.582,"d":9.034,"VBM_PBE":-3.774,"CBM_PBE":-3.774,"Eg_PBE":0.0,"VBM_PBE0":-4.217,"CBM_PBE0":-4.217,"Eg_PBE0":0.0,"IsGap":0,"e":-54.207,"e_rel":0.0},{"full_name":"Y3N2S2_ABC_HMX","name":"Y3N2S2","n":2,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.553,"d":9.181,"VBM_PBE":-3.765,"CBM_PBE":-3.765,"Eg_PBE":0.0,"VBM_PBE0":-4.16,"CBM_PBE0":-4.16,"Eg_PBE0":0.0,"IsGap":0,"e":-53.829,"e_rel":0.378},{"full_name":"Y3N2S2_ABC_HX","name":"Y3N2S2","n":2,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.511,"d":9.364,"VBM_PBE":-3.675,"CBM_PBE":-3.675,"Eg_PBE":0.0,"VBM_PBE0":-4.028,"CBM_PBE0":-4.028,"Eg_PBE0":0.0,"IsGap":0,"e":-53.449,"e_rel":0.758},{"full_name":"Y3N2S2_ABA_H","name":"Y3N2S2","n":2,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.523,"d":9.516,"VBM_PBE":-3.557,"CBM_PBE":-3.557,"Eg_PBE":0.0,"VBM_PBE0":-4.052,"CBM_PBE0":-4.052,"Eg_PBE0":0.0,"IsGap":0,"e":-52.373,"e_rel":1.834},{"full_name":"Y3N2S2_ABA_HMX","name":"Y3N2S2","n":2,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.499,"d":9.643,"VBM_PBE":-3.578,"CBM_PBE":-3.578,"Eg_PBE":0.0,"VBM_PBE0":-4.023,"CBM_PBE0":-4.023,"Eg_PBE0":0.0,"IsGap":0,"e":-52.082,"e_rel":2.125},{"full_name":"Y3N2S2_ABA_HX","name":"Y3N2S2","n":2,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.506,"d":9.588,"VBM_PBE":-3.536,"CBM_PBE":-3.536,"Eg_PBE":0.0,"VBM_PBE0":-4.063,"CBM_PBE0":-4.063,"Eg_PBE0":0.0,"IsGap":0,"e":-51.753,"e_rel":2.454},{"full_name":"Zr3N2S2_ABC_HM","name":"Zr3N2S2","n":2,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.391,"d":8.373,"VBM_PBE":-1.792,"CBM_PBE":-1.792,"Eg_PBE":0.0,"VBM_PBE0":-1.638,"CBM_PBE0":-1.638,"Eg_PBE0":0.0,"IsGap":0,"e":-61.38,"e_rel":0.0},{"full_name":"Zr3N2S2_ABC_HMX","name":"Zr3N2S2","n":2,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.377,"d":8.446,"VBM_PBE":-1.931,"CBM_PBE":-1.931,"Eg_PBE":0.0,"VBM_PBE0":-1.758,"CBM_PBE0":-1.754,"Eg_PBE0":0.004,"IsGap":1,"e":-61.183,"e_rel":0.197},{"full_name":"Zr3N2S2_ABC_HX","name":"Zr3N2S2","n":2,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.346,"d":8.603,"VBM_PBE":-2.207,"CBM_PBE":-2.207,"Eg_PBE":0.0,"VBM_PBE0":-2.224,"CBM_PBE0":-2.224,"Eg_PBE0":0.0,"IsGap":0,"e":-60.877,"e_rel":0.502},{"full_name":"Zr3N2S2_ABA_H","name":"Zr3N2S2","n":2,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.332,"d":8.948,"VBM_PBE":-1.496,"CBM_PBE":-1.496,"Eg_PBE":0.0,"VBM_PBE0":-1.325,"CBM_PBE0":-1.325,"Eg_PBE0":0.0,"IsGap":0,"e":-59.649,"e_rel":1.731},{"full_name":"Zr3N2S2_ABA_HMX","name":"Zr3N2S2","n":2,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.311,"d":9.027,"VBM_PBE":-1.733,"CBM_PBE":-1.733,"Eg_PBE":0.0,"VBM_PBE0":-1.679,"CBM_PBE0":-1.679,"Eg_PBE0":0.0,"IsGap":0,"e":-59.349,"e_rel":2.03},{"full_name":"Zr3N2S2_ABA_HX","name":"Zr3N2S2","n":2,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.29,"d":9.098,"VBM_PBE":-1.954,"CBM_PBE":-1.954,"Eg_PBE":0.0,"VBM_PBE0":-2.026,"CBM_PBE0":-2.026,"Eg_PBE0":0.0,"IsGap":0,"e":-59.023,"e_rel":2.357},{"full_name":"Cr3C2Se2_ABC_HM","name":"Cr3C2Se2","n":2,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.072,"d":7.704,"VBM_PBE":-1.203,"CBM_PBE":-1.203,"Eg_PBE":0.0,"VBM_PBE0":-1.776,"CBM_PBE0":-1.776,"Eg_PBE0":0.0,"IsGap":0,"e":-54.969,"e_rel":0.0},{"full_name":"Cr3C2Se2_ABC_HMX","name":"Cr3C2Se2","n":2,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.046,"d":7.81,"VBM_PBE":-1.051,"CBM_PBE":-1.051,"Eg_PBE":0.0,"VBM_PBE0":-1.528,"CBM_PBE0":-1.528,"Eg_PBE0":0.0,"IsGap":0,"e":-54.932,"e_rel":0.037},{"full_name":"Cr3C2Se2_ABC_HX","name":"Cr3C2Se2","n":2,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":2.989,"d":7.949,"VBM_PBE":-0.971,"CBM_PBE":-0.971,"Eg_PBE":0.0,"VBM_PBE0":-1.343,"CBM_PBE0":-1.343,"Eg_PBE0":0.0,"IsGap":0,"e":-54.989,"e_rel":-0.02},{"full_name":"Cr3C2Se2_ABA_H","name":"Cr3C2Se2","n":2,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.887,"d":8.532,"VBM_PBE":-0.177,"CBM_PBE":-0.177,"Eg_PBE":0.0,"VBM_PBE0":0.756,"CBM_PBE0":0.756,"Eg_PBE0":0.0,"IsGap":0,"e":-54.266,"e_rel":0.703},{"full_name":"Cr3C2Se2_ABA_HMX","name":"Cr3C2Se2","n":2,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.893,"d":8.485,"VBM_PBE":-0.258,"CBM_PBE":-0.258,"Eg_PBE":0.0,"VBM_PBE0":-0.413,"CBM_PBE0":-0.413,"Eg_PBE0":0.0,"IsGap":0,"e":-54.464,"e_rel":0.505},{"full_name":"Cr3C2Se2_ABA_HX","name":"Cr3C2Se2","n":2,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.893,"d":8.467,"VBM_PBE":-0.36,"CBM_PBE":-0.36,"Eg_PBE":0.0,"VBM_PBE0":-0.86,"CBM_PBE0":-0.16,"Eg_PBE0":0.7,"IsGap":1,"e":-54.659,"e_rel":0.311},{"full_name":"Hf3C2Se2_ABC_HM","name":"Hf3C2Se2","n":2,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.387,"d":8.858,"VBM_PBE":-2.004,"CBM_PBE":-2.004,"Eg_PBE":0.0,"VBM_PBE0":-2.359,"CBM_PBE0":-2.359,"Eg_PBE0":0.0,"IsGap":0,"e":-62.56,"e_rel":0.0},{"full_name":"Hf3C2Se2_ABC_HMX","name":"Hf3C2Se2","n":2,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.373,"d":8.946,"VBM_PBE":-2.112,"CBM_PBE":-2.112,"Eg_PBE":0.0,"VBM_PBE0":-2.296,"CBM_PBE0":-2.296,"Eg_PBE0":0.0,"IsGap":0,"e":-62.092,"e_rel":0.468},{"full_name":"Hf3C2Se2_ABC_HX","name":"Hf3C2Se2","n":2,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.357,"d":9.044,"VBM_PBE":-2.195,"CBM_PBE":-2.195,"Eg_PBE":0.0,"VBM_PBE0":-2.482,"CBM_PBE0":-2.482,"Eg_PBE0":0.0,"IsGap":0,"e":-61.612,"e_rel":0.948},{"full_name":"Hf3C2Se2_ABA_H","name":"Hf3C2Se2","n":2,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.34,"d":9.442,"VBM_PBE":-1.895,"CBM_PBE":-1.895,"Eg_PBE":0.0,"VBM_PBE0":-2.207,"CBM_PBE0":-2.207,"Eg_PBE0":0.0,"IsGap":0,"e":-59.532,"e_rel":3.028},{"full_name":"Hf3C2Se2_ABA_HMX","name":"Hf3C2Se2","n":2,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.311,"d":9.572,"VBM_PBE":-1.916,"CBM_PBE":-1.916,"Eg_PBE":0.0,"VBM_PBE0":-2.094,"CBM_PBE0":-2.094,"Eg_PBE0":0.0,"IsGap":0,"e":-59.085,"e_rel":3.475},{"full_name":"Hf3C2Se2_ABA_HX","name":"Hf3C2Se2","n":2,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.282,"d":9.71,"VBM_PBE":-1.906,"CBM_PBE":-1.906,"Eg_PBE":0.0,"VBM_PBE0":-2.097,"CBM_PBE0":-2.097,"Eg_PBE0":0.0,"IsGap":0,"e":-58.665,"e_rel":3.895},{"full_name":"Mo3C2Se2_ABC_HM","name":"Mo3C2Se2","n":2,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.16,"d":8.555,"VBM_PBE":-0.288,"CBM_PBE":-0.288,"Eg_PBE":0.0,"VBM_PBE0":-0.353,"CBM_PBE0":-0.353,"Eg_PBE0":0.0,"IsGap":0,"e":-58.535,"e_rel":0.0},{"full_name":"Mo3C2Se2_ABC_HMX","name":"Mo3C2Se2","n":2,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.159,"d":8.542,"VBM_PBE":-0.258,"CBM_PBE":-0.258,"Eg_PBE":0.0,"VBM_PBE0":-0.252,"CBM_PBE0":-0.252,"Eg_PBE0":0.0,"IsGap":0,"e":-59.022,"e_rel":-0.486},{"full_name":"Mo3C2Se2_ABC_HX","name":"Mo3C2Se2","n":2,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.137,"d":8.594,"VBM_PBE":-0.269,"CBM_PBE":-0.269,"Eg_PBE":0.0,"VBM_PBE0":-0.321,"CBM_PBE0":-0.321,"Eg_PBE0":0.0,"IsGap":0,"e":-59.304,"e_rel":-0.769},{"full_name":"Mo3C2Se2_ABA_H","name":"Mo3C2Se2","n":2,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.04,"d":9.245,"VBM_PBE":-0.151,"CBM_PBE":-0.151,"Eg_PBE":0.0,"VBM_PBE0":-0.286,"CBM_PBE0":-0.286,"Eg_PBE0":0.0,"IsGap":0,"e":-58.705,"e_rel":-0.169},{"full_name":"Mo3C2Se2_ABA_HMX","name":"Mo3C2Se2","n":2,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.053,"d":9.164,"VBM_PBE":-0.232,"CBM_PBE":-0.232,"Eg_PBE":0.0,"VBM_PBE0":-0.42,"CBM_PBE0":-0.42,"Eg_PBE0":0.0,"IsGap":0,"e":-59.105,"e_rel":-0.57},{"full_name":"Mo3C2Se2_ABA_HX","name":"Mo3C2Se2","n":2,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.057,"d":9.109,"VBM_PBE":-0.345,"CBM_PBE":-0.345,"Eg_PBE":0.0,"VBM_PBE0":-0.888,"CBM_PBE0":-0.21,"Eg_PBE0":0.678,"IsGap":1,"e":-59.514,"e_rel":-0.979},{"full_name":"Nb3C2Se2_ABC_HM","name":"Nb3C2Se2","n":2,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.327,"d":8.405,"VBM_PBE":-1.275,"CBM_PBE":-1.275,"Eg_PBE":0.0,"VBM_PBE0":-1.331,"CBM_PBE0":-1.331,"Eg_PBE0":0.0,"IsGap":0,"e":-60.166,"e_rel":0.0},{"full_name":"Nb3C2Se2_ABC_HMX","name":"Nb3C2Se2","n":2,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.283,"d":8.598,"VBM_PBE":-1.362,"CBM_PBE":-1.362,"Eg_PBE":0.0,"VBM_PBE0":-1.435,"CBM_PBE0":-1.435,"Eg_PBE0":0.0,"IsGap":0,"e":-60.114,"e_rel":0.051},{"full_name":"Nb3C2Se2_ABC_HX","name":"Nb3C2Se2","n":2,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.265,"d":8.679,"VBM_PBE":-1.629,"CBM_PBE":-1.629,"Eg_PBE":0.0,"VBM_PBE0":-1.518,"CBM_PBE0":-1.464,"Eg_PBE0":0.054,"IsGap":1,"e":-60.108,"e_rel":0.058},{"full_name":"Nb3C2Se2_ABA_H","name":"Nb3C2Se2","n":2,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.218,"d":9.224,"VBM_PBE":-0.991,"CBM_PBE":-0.991,"Eg_PBE":0.0,"VBM_PBE0":-1.136,"CBM_PBE0":-1.136,"Eg_PBE0":0.0,"IsGap":0,"e":-58.007,"e_rel":2.159},{"full_name":"Nb3C2Se2_ABA_HMX","name":"Nb3C2Se2","n":2,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.208,"d":9.256,"VBM_PBE":-1.27,"CBM_PBE":-1.27,"Eg_PBE":0.0,"VBM_PBE0":-1.408,"CBM_PBE0":-1.408,"Eg_PBE0":0.0,"IsGap":0,"e":-58.017,"e_rel":2.149},{"full_name":"Nb3C2Se2_ABA_HX","name":"Nb3C2Se2","n":2,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.197,"d":9.299,"VBM_PBE":-1.526,"CBM_PBE":-1.526,"Eg_PBE":0.0,"VBM_PBE0":-1.961,"CBM_PBE0":-1.961,"Eg_PBE0":0.0,"IsGap":0,"e":-57.963,"e_rel":2.202},{"full_name":"Sc3C2Se2_ABC_HM","name":"Sc3C2Se2","n":2,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.295,"d":9.462,"VBM_PBE":-2.724,"CBM_PBE":-2.724,"Eg_PBE":0.0,"VBM_PBE0":-3.034,"CBM_PBE0":-3.034,"Eg_PBE0":0.0,"IsGap":0,"e":-48.484,"e_rel":0.0},{"full_name":"Sc3C2Se2_ABC_HMX","name":"Sc3C2Se2","n":2,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.641,"d":7.835,"VBM_PBE":-2.532,"CBM_PBE":-2.532,"Eg_PBE":0.0,"VBM_PBE0":-3.01,"CBM_PBE0":-3.01,"Eg_PBE0":0.0,"IsGap":0,"e":-48.285,"e_rel":0.199},{"full_name":"Sc3C2Se2_ABC_HX","name":"Sc3C2Se2","n":2,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.713,"d":7.464,"VBM_PBE":-1.639,"CBM_PBE":-1.639,"Eg_PBE":0.0,"VBM_PBE0":-1.39,"CBM_PBE0":-1.39,"Eg_PBE0":0.0,"IsGap":0,"e":-48.161,"e_rel":0.323},{"full_name":"Sc3C2Se2_ABA_H","name":"Sc3C2Se2","n":2,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.268,"d":9.874,"VBM_PBE":-2.595,"CBM_PBE":-2.595,"Eg_PBE":0.0,"VBM_PBE0":-2.839,"CBM_PBE0":-2.839,"Eg_PBE0":0.0,"IsGap":0,"e":-46.633,"e_rel":1.851},{"full_name":"Sc3C2Se2_ABA_HMX","name":"Sc3C2Se2","n":2,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.242,"d":10.023,"VBM_PBE":-2.472,"CBM_PBE":-2.472,"Eg_PBE":0.0,"VBM_PBE0":-2.728,"CBM_PBE0":-2.728,"Eg_PBE0":0.0,"IsGap":0,"e":-46.354,"e_rel":2.13},{"full_name":"Sc3C2Se2_ABA_HX","name":"Sc3C2Se2","n":2,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.222,"d":10.134,"VBM_PBE":-2.382,"CBM_PBE":-2.382,"Eg_PBE":0.0,"VBM_PBE0":-2.662,"CBM_PBE0":-2.662,"Eg_PBE0":0.0,"IsGap":0,"e":-46.09,"e_rel":2.394},{"full_name":"Ta3C2Se2_ABC_HM","name":"Ta3C2Se2","n":2,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.316,"d":8.351,"VBM_PBE":-0.803,"CBM_PBE":-0.803,"Eg_PBE":0.0,"VBM_PBE0":-0.889,"CBM_PBE0":-0.889,"Eg_PBE0":0.0,"IsGap":0,"e":-65.747,"e_rel":0.0},{"full_name":"Ta3C2Se2_ABC_HMX","name":"Ta3C2Se2","n":2,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.255,"d":8.602,"VBM_PBE":-0.955,"CBM_PBE":-0.955,"Eg_PBE":0.0,"VBM_PBE0":-0.921,"CBM_PBE0":-0.921,"Eg_PBE0":0.0,"IsGap":0,"e":-65.668,"e_rel":0.079},{"full_name":"Ta3C2Se2_ABC_HX","name":"Ta3C2Se2","n":2,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.241,"d":8.675,"VBM_PBE":-1.247,"CBM_PBE":-1.247,"Eg_PBE":0.0,"VBM_PBE0":-0.998,"CBM_PBE0":-0.998,"Eg_PBE0":0.0,"IsGap":0,"e":-65.646,"e_rel":0.101},{"full_name":"Ta3C2Se2_ABA_H","name":"Ta3C2Se2","n":2,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.209,"d":9.164,"VBM_PBE":-0.671,"CBM_PBE":-0.671,"Eg_PBE":0.0,"VBM_PBE0":-0.806,"CBM_PBE0":-0.806,"Eg_PBE0":0.0,"IsGap":0,"e":-63.549,"e_rel":2.198},{"full_name":"Ta3C2Se2_ABA_HMX","name":"Ta3C2Se2","n":2,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.195,"d":9.217,"VBM_PBE":-1.035,"CBM_PBE":-1.035,"Eg_PBE":0.0,"VBM_PBE0":-0.937,"CBM_PBE0":-0.937,"Eg_PBE0":0.0,"IsGap":0,"e":-63.549,"e_rel":2.199},{"full_name":"Ta3C2Se2_ABA_HX","name":"Ta3C2Se2","n":2,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.178,"d":9.304,"VBM_PBE":-1.327,"CBM_PBE":-1.327,"Eg_PBE":0.0,"VBM_PBE0":-1.779,"CBM_PBE0":-1.779,"Eg_PBE0":0.0,"IsGap":0,"e":-63.471,"e_rel":2.276},{"full_name":"Ti3C2Se2_ABC_HM","name":"Ti3C2Se2","n":2,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.181,"d":8.36,"VBM_PBE":-1.58,"CBM_PBE":-1.58,"Eg_PBE":0.0,"VBM_PBE0":-1.779,"CBM_PBE0":-1.779,"Eg_PBE0":0.0,"IsGap":0,"e":-55.352,"e_rel":0.0},{"full_name":"Ti3C2Se2_ABC_HMX","name":"Ti3C2Se2","n":2,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.173,"d":8.438,"VBM_PBE":-1.663,"CBM_PBE":-1.663,"Eg_PBE":0.0,"VBM_PBE0":-1.85,"CBM_PBE0":-1.85,"Eg_PBE0":0.0,"IsGap":0,"e":-54.946,"e_rel":0.406},{"full_name":"Ti3C2Se2_ABC_HX","name":"Ti3C2Se2","n":2,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.152,"d":8.56,"VBM_PBE":-1.687,"CBM_PBE":-1.687,"Eg_PBE":0.0,"VBM_PBE0":-1.882,"CBM_PBE0":-1.882,"Eg_PBE0":0.0,"IsGap":0,"e":-54.531,"e_rel":0.821},{"full_name":"Ti3C2Se2_ABA_H","name":"Ti3C2Se2","n":2,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.141,"d":8.93,"VBM_PBE":-1.453,"CBM_PBE":-1.453,"Eg_PBE":0.0,"VBM_PBE0":-1.684,"CBM_PBE0":-1.684,"Eg_PBE0":0.0,"IsGap":0,"e":-52.799,"e_rel":2.553},{"full_name":"Ti3C2Se2_ABA_HMX","name":"Ti3C2Se2","n":2,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.122,"d":9.042,"VBM_PBE":-1.452,"CBM_PBE":-1.452,"Eg_PBE":0.0,"VBM_PBE0":-1.701,"CBM_PBE0":-1.701,"Eg_PBE0":0.0,"IsGap":0,"e":-52.403,"e_rel":2.949},{"full_name":"Ti3C2Se2_ABA_HX","name":"Ti3C2Se2","n":2,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.101,"d":9.164,"VBM_PBE":-1.425,"CBM_PBE":-1.425,"Eg_PBE":0.0,"VBM_PBE0":-1.671,"CBM_PBE0":-1.671,"Eg_PBE0":0.0,"IsGap":0,"e":-52.022,"e_rel":3.33},{"full_name":"V3C2Se2_ABC_HM","name":"V3C2Se2","n":2,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.095,"d":7.877,"VBM_PBE":-0.972,"CBM_PBE":-0.972,"Eg_PBE":0.0,"VBM_PBE0":-0.804,"CBM_PBE0":-0.804,"Eg_PBE0":0.0,"IsGap":0,"e":-56.533,"e_rel":0.0},{"full_name":"V3C2Se2_ABC_HMX","name":"V3C2Se2","n":2,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.073,"d":7.991,"VBM_PBE":-0.93,"CBM_PBE":-0.93,"Eg_PBE":0.0,"VBM_PBE0":-1.008,"CBM_PBE0":-1.008,"Eg_PBE0":0.0,"IsGap":0,"e":-56.373,"e_rel":0.16},{"full_name":"V3C2Se2_ABC_HX","name":"V3C2Se2","n":2,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.056,"d":8.067,"VBM_PBE":-1.098,"CBM_PBE":-1.098,"Eg_PBE":0.0,"VBM_PBE0":-1.114,"CBM_PBE0":-1.114,"Eg_PBE0":0.0,"IsGap":0,"e":-56.234,"e_rel":0.298},{"full_name":"V3C2Se2_ABA_H","name":"V3C2Se2","n":2,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.027,"d":8.522,"VBM_PBE":-0.678,"CBM_PBE":-0.678,"Eg_PBE":0.0,"VBM_PBE0":-1.052,"CBM_PBE0":-1.052,"Eg_PBE0":0.0,"IsGap":0,"e":-54.507,"e_rel":2.026},{"full_name":"V3C2Se2_ABA_HMX","name":"V3C2Se2","n":2,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.012,"d":8.584,"VBM_PBE":-0.896,"CBM_PBE":-0.896,"Eg_PBE":0.0,"VBM_PBE0":-1.15,"CBM_PBE0":-1.15,"Eg_PBE0":0.0,"IsGap":0,"e":-54.325,"e_rel":2.208},{"full_name":"V3C2Se2_ABA_HX","name":"V3C2Se2","n":2,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.004,"d":8.647,"VBM_PBE":-1.109,"CBM_PBE":-1.109,"Eg_PBE":0.0,"VBM_PBE0":-1.275,"CBM_PBE0":-1.275,"Eg_PBE0":0.0,"IsGap":0,"e":-54.244,"e_rel":2.289},{"full_name":"W3C2Se2_ABC_HM","name":"W3C2Se2","n":2,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.176,"d":8.513,"VBM_PBE":-0.153,"CBM_PBE":-0.153,"Eg_PBE":0.0,"VBM_PBE0":-0.159,"CBM_PBE0":-0.159,"Eg_PBE0":0.0,"IsGap":0,"e":-64.028,"e_rel":0.0},{"full_name":"W3C2Se2_ABC_HMX","name":"W3C2Se2","n":2,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.167,"d":8.556,"VBM_PBE":-0.054,"CBM_PBE":-0.054,"Eg_PBE":0.0,"VBM_PBE0":-0.076,"CBM_PBE0":-0.076,"Eg_PBE0":0.0,"IsGap":0,"e":-64.494,"e_rel":-0.467},{"full_name":"W3C2Se2_ABC_HX","name":"W3C2Se2","n":2,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.141,"d":8.632,"VBM_PBE":-0.06,"CBM_PBE":-0.06,"Eg_PBE":0.0,"VBM_PBE0":-0.091,"CBM_PBE0":-0.091,"Eg_PBE0":0.0,"IsGap":0,"e":-64.714,"e_rel":-0.686},{"full_name":"W3C2Se2_ABA_H","name":"W3C2Se2","n":2,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.028,"d":9.359,"VBM_PBE":-0.022,"CBM_PBE":-0.022,"Eg_PBE":0.0,"VBM_PBE0":0.052,"CBM_PBE0":0.052,"Eg_PBE0":0.0,"IsGap":0,"e":-64.63,"e_rel":-0.602},{"full_name":"W3C2Se2_ABA_HMX","name":"W3C2Se2","n":2,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.042,"d":9.271,"VBM_PBE":-0.185,"CBM_PBE":-0.185,"Eg_PBE":0.0,"VBM_PBE0":-0.504,"CBM_PBE0":-0.004,"Eg_PBE0":0.5,"IsGap":1,"e":-65.064,"e_rel":-1.036},{"full_name":"W3C2Se2_ABA_HX","name":"W3C2Se2","n":2,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.055,"d":9.181,"VBM_PBE":-0.376,"CBM_PBE":-0.25,"Eg_PBE":0.126,"VBM_PBE0":-0.724,"CBM_PBE0":-0.026,"Eg_PBE0":0.698,"IsGap":1,"e":-65.614,"e_rel":-1.587},{"full_name":"Y3C2Se2_ABC_HM","name":"Y3C2Se2","n":2,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.675,"d":9.576,"VBM_PBE":-3.234,"CBM_PBE":-3.234,"Eg_PBE":0.0,"VBM_PBE0":-3.631,"CBM_PBE0":-3.631,"Eg_PBE0":0.0,"IsGap":0,"e":-47.963,"e_rel":0.0},{"full_name":"Y3C2Se2_ABC_HMX","name":"Y3C2Se2","n":2,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.973,"d":8.17,"VBM_PBE":-2.745,"CBM_PBE":-2.745,"Eg_PBE":0.0,"VBM_PBE0":-3.061,"CBM_PBE0":-2.294,"Eg_PBE0":0.767,"IsGap":1,"e":-48.182,"e_rel":-0.219},{"full_name":"Y3C2Se2_ABC_HX","name":"Y3C2Se2","n":2,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.964,"d":8.169,"VBM_PBE":-2.18,"CBM_PBE":-2.18,"Eg_PBE":0.0,"VBM_PBE0":-2.272,"CBM_PBE0":-1.8,"Eg_PBE0":0.472,"IsGap":1,"e":-47.976,"e_rel":-0.013},{"full_name":"Y3C2Se2_ABA_H","name":"Y3C2Se2","n":2,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.642,"d":9.957,"VBM_PBE":-3.291,"CBM_PBE":-3.291,"Eg_PBE":0.0,"VBM_PBE0":-3.71,"CBM_PBE0":-3.71,"Eg_PBE0":0.0,"IsGap":0,"e":-46.318,"e_rel":1.645},{"full_name":"Y3C2Se2_ABA_HMX","name":"Y3C2Se2","n":2,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":4.013,"d":8.856,"VBM_PBE":-2.551,"CBM_PBE":-2.551,"Eg_PBE":0.0,"VBM_PBE0":-2.415,"CBM_PBE0":-2.415,"Eg_PBE0":0.0,"IsGap":0,"e":-47.707,"e_rel":0.256},{"full_name":"Y3C2Se2_ABA_HX","name":"Y3C2Se2","n":2,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.481,"d":10.733,"VBM_PBE":-2.915,"CBM_PBE":-2.915,"Eg_PBE":0.0,"VBM_PBE0":-3.193,"CBM_PBE0":-3.193,"Eg_PBE0":0.0,"IsGap":0,"e":-45.655,"e_rel":2.308},{"full_name":"Zr3C2Se2_ABC_HM","name":"Zr3C2Se2","n":2,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.432,"d":8.996,"VBM_PBE":-2.238,"CBM_PBE":-2.238,"Eg_PBE":0.0,"VBM_PBE0":-2.589,"CBM_PBE0":-2.589,"Eg_PBE0":0.0,"IsGap":0,"e":-57.839,"e_rel":0.0},{"full_name":"Zr3C2Se2_ABC_HMX","name":"Zr3C2Se2","n":2,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.419,"d":9.069,"VBM_PBE":-2.357,"CBM_PBE":-2.357,"Eg_PBE":0.0,"VBM_PBE0":-2.676,"CBM_PBE0":-2.676,"Eg_PBE0":0.0,"IsGap":0,"e":-57.414,"e_rel":0.425},{"full_name":"Zr3C2Se2_ABC_HX","name":"Zr3C2Se2","n":2,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.404,"d":9.166,"VBM_PBE":-2.464,"CBM_PBE":-2.464,"Eg_PBE":0.0,"VBM_PBE0":-2.77,"CBM_PBE0":-2.77,"Eg_PBE0":0.0,"IsGap":0,"e":-56.97,"e_rel":0.869},{"full_name":"Zr3C2Se2_ABA_H","name":"Zr3C2Se2","n":2,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.376,"d":9.606,"VBM_PBE":-2.136,"CBM_PBE":-2.136,"Eg_PBE":0.0,"VBM_PBE0":-2.422,"CBM_PBE0":-2.422,"Eg_PBE0":0.0,"IsGap":0,"e":-54.934,"e_rel":2.904},{"full_name":"Zr3C2Se2_ABA_HMX","name":"Zr3C2Se2","n":2,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.347,"d":9.721,"VBM_PBE":-2.151,"CBM_PBE":-2.151,"Eg_PBE":0.0,"VBM_PBE0":-2.318,"CBM_PBE0":-2.318,"Eg_PBE0":0.0,"IsGap":0,"e":-54.565,"e_rel":3.274},{"full_name":"Zr3C2Se2_ABA_HX","name":"Zr3C2Se2","n":2,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.321,"d":9.835,"VBM_PBE":-2.181,"CBM_PBE":-2.181,"Eg_PBE":0.0,"VBM_PBE0":-2.533,"CBM_PBE0":-2.533,"Eg_PBE0":0.0,"IsGap":0,"e":-54.217,"e_rel":3.621},{"full_name":"Cr3N2Se2_ABC_HM","name":"Cr3N2Se2","n":2,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.066,"d":7.719,"VBM_PBE":-0.93,"CBM_PBE":-0.93,"Eg_PBE":0.0,"VBM_PBE0":-1.423,"CBM_PBE0":-1.423,"Eg_PBE0":0.0,"IsGap":0,"e":-54.856,"e_rel":0.0},{"full_name":"Cr3N2Se2_ABC_HMX","name":"Cr3N2Se2","n":2,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":2.987,"d":7.976,"VBM_PBE":-0.481,"CBM_PBE":-0.481,"Eg_PBE":0.0,"VBM_PBE0":-1.141,"CBM_PBE0":-1.141,"Eg_PBE0":0.0,"IsGap":0,"e":-54.659,"e_rel":0.197},{"full_name":"Cr3N2Se2_ABC_HX","name":"Cr3N2Se2","n":2,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":2.98,"d":8.049,"VBM_PBE":-0.501,"CBM_PBE":-0.501,"Eg_PBE":0.0,"VBM_PBE0":-1.183,"CBM_PBE0":-1.183,"Eg_PBE0":0.0,"IsGap":0,"e":-54.803,"e_rel":0.053},{"full_name":"Cr3N2Se2_ABA_H","name":"Cr3N2Se2","n":2,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.846,"d":8.568,"VBM_PBE":0.439,"CBM_PBE":0.439,"Eg_PBE":0.0,"VBM_PBE0":0.496,"CBM_PBE0":0.496,"Eg_PBE0":0.0,"IsGap":0,"e":-54.476,"e_rel":0.381},{"full_name":"Cr3N2Se2_ABA_HMX","name":"Cr3N2Se2","n":2,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.856,"d":8.504,"VBM_PBE":0.528,"CBM_PBE":0.528,"Eg_PBE":0.0,"VBM_PBE0":0.442,"CBM_PBE0":0.442,"Eg_PBE0":0.0,"IsGap":0,"e":-54.58,"e_rel":0.277},{"full_name":"Cr3N2Se2_ABA_HX","name":"Cr3N2Se2","n":2,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.863,"d":8.454,"VBM_PBE":0.615,"CBM_PBE":0.615,"Eg_PBE":0.0,"VBM_PBE0":-1.293,"CBM_PBE0":-1.293,"Eg_PBE0":0.0,"IsGap":0,"e":-54.65,"e_rel":0.206},{"full_name":"Hf3N2Se2_ABC_HM","name":"Hf3N2Se2","n":2,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.364,"d":8.59,"VBM_PBE":-1.059,"CBM_PBE":-1.059,"Eg_PBE":0.0,"VBM_PBE0":-0.959,"CBM_PBE0":-0.959,"Eg_PBE0":0.0,"IsGap":0,"e":-63.706,"e_rel":0.0},{"full_name":"Hf3N2Se2_ABC_HMX","name":"Hf3N2Se2","n":2,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.369,"d":8.571,"VBM_PBE":-1.264,"CBM_PBE":-1.264,"Eg_PBE":0.0,"VBM_PBE0":-1.166,"CBM_PBE0":-1.166,"Eg_PBE0":0.0,"IsGap":0,"e":-63.547,"e_rel":0.159},{"full_name":"Hf3N2Se2_ABC_HX","name":"Hf3N2Se2","n":2,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.342,"d":8.711,"VBM_PBE":-1.556,"CBM_PBE":-1.556,"Eg_PBE":0.0,"VBM_PBE0":-1.623,"CBM_PBE0":-1.623,"Eg_PBE0":0.0,"IsGap":0,"e":-63.245,"e_rel":0.462},{"full_name":"Hf3N2Se2_ABA_H","name":"Hf3N2Se2","n":2,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.316,"d":9.156,"VBM_PBE":-0.74,"CBM_PBE":-0.74,"Eg_PBE":0.0,"VBM_PBE0":-0.568,"CBM_PBE0":-0.568,"Eg_PBE0":0.0,"IsGap":0,"e":-61.64,"e_rel":2.067},{"full_name":"Hf3N2Se2_ABA_HMX","name":"Hf3N2Se2","n":2,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.303,"d":9.215,"VBM_PBE":-1.035,"CBM_PBE":-1.035,"Eg_PBE":0.0,"VBM_PBE0":-1.043,"CBM_PBE0":-1.043,"Eg_PBE0":0.0,"IsGap":0,"e":-61.333,"e_rel":2.373},{"full_name":"Hf3N2Se2_ABA_HX","name":"Hf3N2Se2","n":2,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.287,"d":9.28,"VBM_PBE":-1.255,"CBM_PBE":-1.255,"Eg_PBE":0.0,"VBM_PBE0":-1.401,"CBM_PBE0":-1.401,"Eg_PBE0":0.0,"IsGap":0,"e":-61.037,"e_rel":2.67},{"full_name":"Mo3N2Se2_ABC_HM","name":"Mo3N2Se2","n":2,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.046,"d":9.016,"VBM_PBE":0.56,"CBM_PBE":0.56,"Eg_PBE":0.0,"VBM_PBE0":0.492,"CBM_PBE0":0.492,"Eg_PBE0":0.0,"IsGap":0,"e":-57.111,"e_rel":0.0},{"full_name":"Mo3N2Se2_ABC_HMX","name":"Mo3N2Se2","n":2,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.053,"d":8.953,"VBM_PBE":0.819,"CBM_PBE":0.819,"Eg_PBE":0.0,"VBM_PBE0":0.791,"CBM_PBE0":0.791,"Eg_PBE0":0.0,"IsGap":0,"e":-57.383,"e_rel":-0.271},{"full_name":"Mo3N2Se2_ABC_HX","name":"Mo3N2Se2","n":2,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.069,"d":8.863,"VBM_PBE":0.955,"CBM_PBE":0.955,"Eg_PBE":0.0,"VBM_PBE0":1.027,"CBM_PBE0":1.027,"Eg_PBE0":0.0,"IsGap":0,"e":-57.745,"e_rel":-0.634},{"full_name":"Mo3N2Se2_ABA_H","name":"Mo3N2Se2","n":2,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.994,"d":9.333,"VBM_PBE":0.514,"CBM_PBE":0.514,"Eg_PBE":0.0,"VBM_PBE0":0.426,"CBM_PBE0":0.426,"Eg_PBE0":0.0,"IsGap":0,"e":-58.189,"e_rel":-1.078},{"full_name":"Mo3N2Se2_ABA_HMX","name":"Mo3N2Se2","n":2,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.024,"d":9.185,"VBM_PBE":0.735,"CBM_PBE":0.735,"Eg_PBE":0.0,"VBM_PBE0":0.736,"CBM_PBE0":0.736,"Eg_PBE0":0.0,"IsGap":0,"e":-58.332,"e_rel":-1.221},{"full_name":"Mo3N2Se2_ABA_HX","name":"Mo3N2Se2","n":2,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.046,"d":9.073,"VBM_PBE":0.895,"CBM_PBE":0.895,"Eg_PBE":0.0,"VBM_PBE0":0.965,"CBM_PBE0":0.965,"Eg_PBE0":0.0,"IsGap":0,"e":-58.323,"e_rel":-1.211},{"full_name":"Nb3N2Se2_ABC_HM","name":"Nb3N2Se2","n":2,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.25,"d":8.549,"VBM_PBE":-0.828,"CBM_PBE":-0.828,"Eg_PBE":0.0,"VBM_PBE0":-0.871,"CBM_PBE0":-0.871,"Eg_PBE0":0.0,"IsGap":0,"e":-59.783,"e_rel":0.0},{"full_name":"Nb3N2Se2_ABC_HMX","name":"Nb3N2Se2","n":2,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.239,"d":8.596,"VBM_PBE":-0.922,"CBM_PBE":-0.922,"Eg_PBE":0.0,"VBM_PBE0":-1.004,"CBM_PBE0":-1.004,"Eg_PBE0":0.0,"IsGap":0,"e":-59.996,"e_rel":-0.213},{"full_name":"Nb3N2Se2_ABC_HX","name":"Nb3N2Se2","n":2,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.211,"d":8.727,"VBM_PBE":-0.799,"CBM_PBE":-0.799,"Eg_PBE":0.0,"VBM_PBE0":-0.847,"CBM_PBE0":-0.847,"Eg_PBE0":0.0,"IsGap":0,"e":-60.06,"e_rel":-0.277},{"full_name":"Nb3N2Se2_ABA_H","name":"Nb3N2Se2","n":2,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.107,"d":9.45,"VBM_PBE":-1.014,"CBM_PBE":-1.014,"Eg_PBE":0.0,"VBM_PBE0":-1.294,"CBM_PBE0":-1.294,"Eg_PBE0":0.0,"IsGap":0,"e":-59.212,"e_rel":0.571},{"full_name":"Nb3N2Se2_ABA_HMX","name":"Nb3N2Se2","n":2,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.113,"d":9.41,"VBM_PBE":-1.096,"CBM_PBE":-1.096,"Eg_PBE":0.0,"VBM_PBE0":-1.329,"CBM_PBE0":-1.329,"Eg_PBE0":0.0,"IsGap":0,"e":-59.452,"e_rel":0.331},{"full_name":"Nb3N2Se2_ABA_HX","name":"Nb3N2Se2","n":2,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.124,"d":9.333,"VBM_PBE":-1.211,"CBM_PBE":-1.211,"Eg_PBE":0.0,"VBM_PBE0":-1.461,"CBM_PBE0":-1.461,"Eg_PBE0":0.0,"IsGap":0,"e":-59.691,"e_rel":0.092},{"full_name":"Sc3N2Se2_ABC_HM","name":"Sc3N2Se2","n":2,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.276,"d":8.932,"VBM_PBE":-1.965,"CBM_PBE":-1.965,"Eg_PBE":0.0,"VBM_PBE0":-2.097,"CBM_PBE0":-2.097,"Eg_PBE0":0.0,"IsGap":0,"e":-53.227,"e_rel":0.0},{"full_name":"Sc3N2Se2_ABC_HMX","name":"Sc3N2Se2","n":2,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.259,"d":9.03,"VBM_PBE":-1.954,"CBM_PBE":-1.954,"Eg_PBE":0.0,"VBM_PBE0":-2.092,"CBM_PBE0":-2.092,"Eg_PBE0":0.0,"IsGap":0,"e":-52.878,"e_rel":0.349},{"full_name":"Sc3N2Se2_ABC_HX","name":"Sc3N2Se2","n":2,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.245,"d":9.13,"VBM_PBE":-1.925,"CBM_PBE":-1.925,"Eg_PBE":0.0,"VBM_PBE0":-2.048,"CBM_PBE0":-2.048,"Eg_PBE0":0.0,"IsGap":0,"e":-52.536,"e_rel":0.691},{"full_name":"Sc3N2Se2_ABA_H","name":"Sc3N2Se2","n":2,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.241,"d":9.359,"VBM_PBE":-1.85,"CBM_PBE":-1.85,"Eg_PBE":0.0,"VBM_PBE0":-2.005,"CBM_PBE0":-2.005,"Eg_PBE0":0.0,"IsGap":0,"e":-51.217,"e_rel":2.009},{"full_name":"Sc3N2Se2_ABA_HMX","name":"Sc3N2Se2","n":2,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.219,"d":9.46,"VBM_PBE":-1.811,"CBM_PBE":-1.811,"Eg_PBE":0.0,"VBM_PBE0":-1.945,"CBM_PBE0":-1.945,"Eg_PBE0":0.0,"IsGap":0,"e":-50.91,"e_rel":2.317},{"full_name":"Sc3N2Se2_ABA_HX","name":"Sc3N2Se2","n":2,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.197,"d":9.566,"VBM_PBE":-1.776,"CBM_PBE":-1.776,"Eg_PBE":0.0,"VBM_PBE0":-1.952,"CBM_PBE0":-1.952,"Eg_PBE0":0.0,"IsGap":0,"e":-50.61,"e_rel":2.617},{"full_name":"Ta3N2Se2_ABC_HM","name":"Ta3N2Se2","n":2,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.245,"d":8.44,"VBM_PBE":-0.377,"CBM_PBE":-0.377,"Eg_PBE":0.0,"VBM_PBE0":-0.394,"CBM_PBE0":-0.394,"Eg_PBE0":0.0,"IsGap":0,"e":-64.792,"e_rel":0.0},{"full_name":"Ta3N2Se2_ABC_HMX","name":"Ta3N2Se2","n":2,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.23,"d":8.525,"VBM_PBE":-0.504,"CBM_PBE":-0.504,"Eg_PBE":0.0,"VBM_PBE0":-0.578,"CBM_PBE0":-0.578,"Eg_PBE0":0.0,"IsGap":0,"e":-65.073,"e_rel":-0.281},{"full_name":"Ta3N2Se2_ABC_HX","name":"Ta3N2Se2","n":2,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.202,"d":8.667,"VBM_PBE":-0.311,"CBM_PBE":-0.311,"Eg_PBE":0.0,"VBM_PBE0":-0.363,"CBM_PBE0":-0.363,"Eg_PBE0":0.0,"IsGap":0,"e":-65.112,"e_rel":-0.32},{"full_name":"Ta3N2Se2_ABA_H","name":"Ta3N2Se2","n":2,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.091,"d":9.434,"VBM_PBE":-0.713,"CBM_PBE":-0.713,"Eg_PBE":0.0,"VBM_PBE0":-0.993,"CBM_PBE0":-0.993,"Eg_PBE0":0.0,"IsGap":0,"e":-64.374,"e_rel":0.418},{"full_name":"Ta3N2Se2_ABA_HMX","name":"Ta3N2Se2","n":2,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.097,"d":9.396,"VBM_PBE":-0.854,"CBM_PBE":-0.854,"Eg_PBE":0.0,"VBM_PBE0":-1.153,"CBM_PBE0":-1.153,"Eg_PBE0":0.0,"IsGap":0,"e":-64.641,"e_rel":0.15},{"full_name":"Ta3N2Se2_ABA_HX","name":"Ta3N2Se2","n":2,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.107,"d":9.336,"VBM_PBE":-0.999,"CBM_PBE":-0.999,"Eg_PBE":0.0,"VBM_PBE0":-1.281,"CBM_PBE0":-1.281,"Eg_PBE0":0.0,"IsGap":0,"e":-64.934,"e_rel":-0.142},{"full_name":"Ti3N2Se2_ABC_HM","name":"Ti3N2Se2","n":2,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.165,"d":8.13,"VBM_PBE":-0.908,"CBM_PBE":-0.908,"Eg_PBE":0.0,"VBM_PBE0":-0.712,"CBM_PBE0":-0.712,"Eg_PBE0":0.0,"IsGap":0,"e":-56.957,"e_rel":0.0},{"full_name":"Ti3N2Se2_ABC_HMX","name":"Ti3N2Se2","n":2,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.149,"d":8.205,"VBM_PBE":-0.918,"CBM_PBE":-0.918,"Eg_PBE":0.0,"VBM_PBE0":-1.082,"CBM_PBE0":-0.544,"Eg_PBE0":0.538,"IsGap":1,"e":-56.718,"e_rel":0.239},{"full_name":"Ti3N2Se2_ABC_HX","name":"Ti3N2Se2","n":2,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.141,"d":8.257,"VBM_PBE":-1.148,"CBM_PBE":-1.148,"Eg_PBE":0.0,"VBM_PBE0":-1.052,"CBM_PBE0":-0.862,"Eg_PBE0":0.19,"IsGap":1,"e":-56.435,"e_rel":0.523},{"full_name":"Ti3N2Se2_ABA_H","name":"Ti3N2Se2","n":2,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.115,"d":8.663,"VBM_PBE":-0.732,"CBM_PBE":-0.732,"Eg_PBE":0.0,"VBM_PBE0":0.184,"CBM_PBE0":0.184,"Eg_PBE0":0.0,"IsGap":0,"e":-55.131,"e_rel":1.826},{"full_name":"Ti3N2Se2_ABA_HMX","name":"Ti3N2Se2","n":2,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.1,"d":8.744,"VBM_PBE":-0.924,"CBM_PBE":-0.924,"Eg_PBE":0.0,"VBM_PBE0":-0.802,"CBM_PBE0":-0.802,"Eg_PBE0":0.0,"IsGap":0,"e":-54.822,"e_rel":2.135},{"full_name":"Ti3N2Se2_ABA_HX","name":"Ti3N2Se2","n":2,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.072,"d":8.862,"VBM_PBE":-1.046,"CBM_PBE":-1.046,"Eg_PBE":0.0,"VBM_PBE0":-1.012,"CBM_PBE0":-1.012,"Eg_PBE0":0.0,"IsGap":0,"e":-54.475,"e_rel":2.482},{"full_name":"V3N2Se2_ABC_HM","name":"V3N2Se2","n":2,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.033,"d":8.001,"VBM_PBE":-0.488,"CBM_PBE":-0.488,"Eg_PBE":0.0,"VBM_PBE0":-0.362,"CBM_PBE0":-0.344,"Eg_PBE0":0.018,"IsGap":1,"e":-56.593,"e_rel":0.0},{"full_name":"V3N2Se2_ABC_HMX","name":"V3N2Se2","n":2,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.024,"d":8.05,"VBM_PBE":-0.714,"CBM_PBE":-0.714,"Eg_PBE":0.0,"VBM_PBE0":-0.822,"CBM_PBE0":-0.666,"Eg_PBE0":0.156,"IsGap":1,"e":-56.658,"e_rel":-0.066},{"full_name":"V3N2Se2_ABC_HX","name":"V3N2Se2","n":2,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":2.999,"d":8.166,"VBM_PBE":-0.644,"CBM_PBE":-0.644,"Eg_PBE":0.0,"VBM_PBE0":-1.054,"CBM_PBE0":-0.604,"Eg_PBE0":0.45,"IsGap":1,"e":-56.65,"e_rel":-0.057},{"full_name":"V3N2Se2_ABA_H","name":"V3N2Se2","n":2,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.92,"d":8.707,"VBM_PBE":-0.305,"CBM_PBE":-0.305,"Eg_PBE":0.0,"VBM_PBE0":-0.098,"CBM_PBE0":-0.098,"Eg_PBE0":0.0,"IsGap":0,"e":-55.904,"e_rel":0.689},{"full_name":"V3N2Se2_ABA_HMX","name":"V3N2Se2","n":2,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.924,"d":8.68,"VBM_PBE":-0.448,"CBM_PBE":-0.448,"Eg_PBE":0.0,"VBM_PBE0":-0.339,"CBM_PBE0":-0.339,"Eg_PBE0":0.0,"IsGap":0,"e":-56.0,"e_rel":0.593},{"full_name":"V3N2Se2_ABA_HX","name":"V3N2Se2","n":2,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.928,"d":8.659,"VBM_PBE":-0.589,"CBM_PBE":-0.589,"Eg_PBE":0.0,"VBM_PBE0":-0.661,"CBM_PBE0":-0.661,"Eg_PBE0":0.0,"IsGap":0,"e":-56.092,"e_rel":0.501},{"full_name":"W3N2Se2_ABC_HM","name":"W3N2Se2","n":2,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":2.998,"d":9.38,"VBM_PBE":0.716,"CBM_PBE":0.716,"Eg_PBE":0.0,"VBM_PBE0":0.6,"CBM_PBE0":0.6,"Eg_PBE0":0.0,"IsGap":0,"e":-61.923,"e_rel":0.0},{"full_name":"W3N2Se2_ABC_HMX","name":"W3N2Se2","n":2,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.015,"d":9.285,"VBM_PBE":0.997,"CBM_PBE":0.997,"Eg_PBE":0.0,"VBM_PBE0":1.008,"CBM_PBE0":1.008,"Eg_PBE0":0.0,"IsGap":0,"e":-62.333,"e_rel":-0.41},{"full_name":"W3N2Se2_ABC_HX","name":"W3N2Se2","n":2,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.018,"d":9.233,"VBM_PBE":1.247,"CBM_PBE":1.247,"Eg_PBE":0.0,"VBM_PBE0":1.396,"CBM_PBE0":1.396,"Eg_PBE0":0.0,"IsGap":0,"e":-62.579,"e_rel":-0.656},{"full_name":"W3N2Se2_ABA_H","name":"W3N2Se2","n":2,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.992,"d":9.445,"VBM_PBE":0.474,"CBM_PBE":0.474,"Eg_PBE":0.0,"VBM_PBE0":0.313,"CBM_PBE0":0.313,"Eg_PBE0":0.0,"IsGap":0,"e":-63.326,"e_rel":-1.403},{"full_name":"W3N2Se2_ABA_HMX","name":"W3N2Se2","n":2,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.019,"d":9.315,"VBM_PBE":0.788,"CBM_PBE":0.788,"Eg_PBE":0.0,"VBM_PBE0":0.796,"CBM_PBE0":0.796,"Eg_PBE0":0.0,"IsGap":0,"e":-63.392,"e_rel":-1.469},{"full_name":"W3N2Se2_ABA_HX","name":"W3N2Se2","n":2,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.028,"d":9.222,"VBM_PBE":1.013,"CBM_PBE":1.013,"Eg_PBE":0.0,"VBM_PBE0":1.087,"CBM_PBE0":1.087,"Eg_PBE0":0.0,"IsGap":0,"e":-63.298,"e_rel":-1.375},{"full_name":"Y3N2Se2_ABC_HM","name":"Y3N2Se2","n":2,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.577,"d":9.457,"VBM_PBE":-2.766,"CBM_PBE":-2.766,"Eg_PBE":0.0,"VBM_PBE0":-3.183,"CBM_PBE0":-3.183,"Eg_PBE0":0.0,"IsGap":0,"e":-52.81,"e_rel":0.0},{"full_name":"Y3N2Se2_ABC_HMX","name":"Y3N2Se2","n":2,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.554,"d":9.575,"VBM_PBE":-2.737,"CBM_PBE":-2.737,"Eg_PBE":0.0,"VBM_PBE0":-3.138,"CBM_PBE0":-3.138,"Eg_PBE0":0.0,"IsGap":0,"e":-52.517,"e_rel":0.292},{"full_name":"Y3N2Se2_ABC_HX","name":"Y3N2Se2","n":2,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.528,"d":9.683,"VBM_PBE":-2.672,"CBM_PBE":-2.672,"Eg_PBE":0.0,"VBM_PBE0":-3.087,"CBM_PBE0":-3.087,"Eg_PBE0":0.0,"IsGap":0,"e":-52.214,"e_rel":0.596},{"full_name":"Y3N2Se2_ABA_H","name":"Y3N2Se2","n":2,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.51,"d":9.967,"VBM_PBE":-2.512,"CBM_PBE":-2.512,"Eg_PBE":0.0,"VBM_PBE0":-2.906,"CBM_PBE0":-2.906,"Eg_PBE0":0.0,"IsGap":0,"e":-50.916,"e_rel":1.893},{"full_name":"Y3N2Se2_ABA_HMX","name":"Y3N2Se2","n":2,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.496,"d":10.027,"VBM_PBE":-2.53,"CBM_PBE":-2.53,"Eg_PBE":0.0,"VBM_PBE0":-2.932,"CBM_PBE0":-2.932,"Eg_PBE0":0.0,"IsGap":0,"e":-50.684,"e_rel":2.126},{"full_name":"Y3N2Se2_ABA_HX","name":"Y3N2Se2","n":2,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.468,"d":10.125,"VBM_PBE":-2.455,"CBM_PBE":-2.455,"Eg_PBE":0.0,"VBM_PBE0":-2.824,"CBM_PBE0":-2.824,"Eg_PBE0":0.0,"IsGap":0,"e":-50.422,"e_rel":2.387},{"full_name":"Zr3N2Se2_ABC_HM","name":"Zr3N2Se2","n":2,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.404,"d":8.743,"VBM_PBE":-1.41,"CBM_PBE":-1.41,"Eg_PBE":0.0,"VBM_PBE0":-1.362,"CBM_PBE0":-1.362,"Eg_PBE0":0.0,"IsGap":0,"e":-59.31,"e_rel":0.0},{"full_name":"Zr3N2Se2_ABC_HMX","name":"Zr3N2Se2","n":2,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.412,"d":8.713,"VBM_PBE":-1.563,"CBM_PBE":-1.563,"Eg_PBE":0.0,"VBM_PBE0":-1.454,"CBM_PBE0":-1.384,"Eg_PBE0":0.07,"IsGap":1,"e":-59.176,"e_rel":0.134},{"full_name":"Zr3N2Se2_ABC_HX","name":"Zr3N2Se2","n":2,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.389,"d":8.82,"VBM_PBE":-1.811,"CBM_PBE":-1.811,"Eg_PBE":0.0,"VBM_PBE0":-1.771,"CBM_PBE0":-1.771,"Eg_PBE0":0.0,"IsGap":0,"e":-58.922,"e_rel":0.388},{"full_name":"Zr3N2Se2_ABA_H","name":"Zr3N2Se2","n":2,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.36,"d":9.272,"VBM_PBE":-1.199,"CBM_PBE":-1.199,"Eg_PBE":0.0,"VBM_PBE0":-1.064,"CBM_PBE0":-1.064,"Eg_PBE0":0.0,"IsGap":0,"e":-57.397,"e_rel":1.914},{"full_name":"Zr3N2Se2_ABA_HMX","name":"Zr3N2Se2","n":2,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.345,"d":9.335,"VBM_PBE":-1.395,"CBM_PBE":-1.395,"Eg_PBE":0.0,"VBM_PBE0":-1.319,"CBM_PBE0":-1.319,"Eg_PBE0":0.0,"IsGap":0,"e":-57.151,"e_rel":2.159},{"full_name":"Zr3N2Se2_ABA_HX","name":"Zr3N2Se2","n":2,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.329,"d":9.395,"VBM_PBE":-1.572,"CBM_PBE":-1.572,"Eg_PBE":0.0,"VBM_PBE0":-1.536,"CBM_PBE0":-1.536,"Eg_PBE0":0.0,"IsGap":0,"e":-56.927,"e_rel":2.384},{"full_name":"Cr3C2Te2_ABC_HM","name":"Cr3C2Te2","n":2,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.158,"d":8.103,"VBM_PBE":-0.149,"CBM_PBE":-0.149,"Eg_PBE":0.0,"VBM_PBE0":-0.262,"CBM_PBE0":-0.262,"Eg_PBE0":0.0,"IsGap":0,"e":-53.136,"e_rel":0.0},{"full_name":"Cr3C2Te2_ABC_HMX","name":"Cr3C2Te2","n":2,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.143,"d":8.098,"VBM_PBE":0.269,"CBM_PBE":0.269,"Eg_PBE":0.0,"VBM_PBE0":-0.103,"CBM_PBE0":-0.103,"Eg_PBE0":0.0,"IsGap":0,"e":-52.893,"e_rel":0.243},{"full_name":"Cr3C2Te2_ABC_HX","name":"Cr3C2Te2","n":2,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.134,"d":8.152,"VBM_PBE":0.094,"CBM_PBE":0.094,"Eg_PBE":0.0,"VBM_PBE0":-0.031,"CBM_PBE0":-0.031,"Eg_PBE0":0.0,"IsGap":0,"e":-52.741,"e_rel":0.395},{"full_name":"Cr3C2Te2_ABA_H","name":"Cr3C2Te2","n":2,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.064,"d":9.142,"VBM_PBE":2.883,"CBM_PBE":2.883,"Eg_PBE":0.0,"VBM_PBE0":2.96,"CBM_PBE0":2.96,"Eg_PBE0":0.0,"IsGap":0,"e":-51.178,"e_rel":1.958},{"full_name":"Cr3C2Te2_ABA_HMX","name":"Cr3C2Te2","n":2,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.025,"d":8.964,"VBM_PBE":2.902,"CBM_PBE":2.902,"Eg_PBE":0.0,"VBM_PBE0":3.078,"CBM_PBE0":3.078,"Eg_PBE0":0.0,"IsGap":0,"e":-51.231,"e_rel":1.905},{"full_name":"Cr3C2Te2_ABA_HX","name":"Cr3C2Te2","n":2,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.025,"d":8.773,"VBM_PBE":0.16,"CBM_PBE":0.192,"Eg_PBE":0.032,"VBM_PBE0":-0.422,"CBM_PBE0":0.498,"Eg_PBE0":0.92,"IsGap":1,"e":-51.319,"e_rel":1.817},{"full_name":"Hf3C2Te2_ABC_HM","name":"Hf3C2Te2","n":2,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.403,"d":9.465,"VBM_PBE":-0.754,"CBM_PBE":-0.754,"Eg_PBE":0.0,"VBM_PBE0":-0.895,"CBM_PBE0":-0.895,"Eg_PBE0":0.0,"IsGap":0,"e":-60.453,"e_rel":0.0},{"full_name":"Hf3C2Te2_ABC_HMX","name":"Hf3C2Te2","n":2,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.386,"d":9.565,"VBM_PBE":1.5,"CBM_PBE":1.5,"Eg_PBE":0.0,"VBM_PBE0":1.449,"CBM_PBE0":1.449,"Eg_PBE0":0.0,"IsGap":0,"e":-60.198,"e_rel":0.255},{"full_name":"Hf3C2Te2_ABC_HX","name":"Hf3C2Te2","n":2,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.367,"d":9.679,"VBM_PBE":-0.457,"CBM_PBE":-0.457,"Eg_PBE":0.0,"VBM_PBE0":-0.567,"CBM_PBE0":-0.567,"Eg_PBE0":0.0,"IsGap":0,"e":-59.933,"e_rel":0.519},{"full_name":"Hf3C2Te2_ABA_H","name":"Hf3C2Te2","n":2,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.378,"d":9.993,"VBM_PBE":-0.191,"CBM_PBE":-0.191,"Eg_PBE":0.0,"VBM_PBE0":-0.379,"CBM_PBE0":-0.379,"Eg_PBE0":0.0,"IsGap":0,"e":-57.395,"e_rel":3.058},{"full_name":"Hf3C2Te2_ABA_HMX","name":"Hf3C2Te2","n":2,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.353,"d":10.107,"VBM_PBE":0.751,"CBM_PBE":0.751,"Eg_PBE":0.0,"VBM_PBE0":0.603,"CBM_PBE0":0.603,"Eg_PBE0":0.0,"IsGap":0,"e":-57.11,"e_rel":3.342},{"full_name":"Hf3C2Te2_ABA_HX","name":"Hf3C2Te2","n":2,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.329,"d":10.219,"VBM_PBE":-0.281,"CBM_PBE":-0.281,"Eg_PBE":0.0,"VBM_PBE0":-0.42,"CBM_PBE0":-0.42,"Eg_PBE0":0.0,"IsGap":0,"e":-56.85,"e_rel":3.603},{"full_name":"Mo3C2Te2_ABC_HM","name":"Mo3C2Te2","n":2,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.228,"d":8.96,"VBM_PBE":2.881,"CBM_PBE":2.881,"Eg_PBE":0.0,"VBM_PBE0":2.807,"CBM_PBE0":2.807,"Eg_PBE0":0.0,"IsGap":0,"e":-56.73,"e_rel":0.0},{"full_name":"Mo3C2Te2_ABC_HMX","name":"Mo3C2Te2","n":2,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.233,"d":8.907,"VBM_PBE":0.583,"CBM_PBE":0.583,"Eg_PBE":0.0,"VBM_PBE0":0.526,"CBM_PBE0":0.526,"Eg_PBE0":0.0,"IsGap":0,"e":-56.917,"e_rel":-0.187},{"full_name":"Mo3C2Te2_ABC_HX","name":"Mo3C2Te2","n":2,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.218,"d":8.937,"VBM_PBE":0.675,"CBM_PBE":0.675,"Eg_PBE":0.0,"VBM_PBE0":0.687,"CBM_PBE0":0.687,"Eg_PBE0":0.0,"IsGap":0,"e":-56.86,"e_rel":-0.13},{"full_name":"Mo3C2Te2_ABA_H","name":"Mo3C2Te2","n":2,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.097,"d":9.736,"VBM_PBE":0.233,"CBM_PBE":0.233,"Eg_PBE":0.0,"VBM_PBE0":-0.092,"CBM_PBE0":0.314,"Eg_PBE0":0.406,"IsGap":1,"e":-56.062,"e_rel":0.668},{"full_name":"Mo3C2Te2_ABA_HMX","name":"Mo3C2Te2","n":2,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.119,"d":9.607,"VBM_PBE":1.066,"CBM_PBE":1.066,"Eg_PBE":0.0,"VBM_PBE0":0.704,"CBM_PBE0":1.206,"Eg_PBE0":0.502,"IsGap":1,"e":-56.243,"e_rel":0.487},{"full_name":"Mo3C2Te2_ABA_HX","name":"Mo3C2Te2","n":2,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.142,"d":9.466,"VBM_PBE":0.996,"CBM_PBE":0.996,"Eg_PBE":0.0,"VBM_PBE0":0.516,"CBM_PBE0":1.146,"Eg_PBE0":0.63,"IsGap":1,"e":-56.473,"e_rel":0.257},{"full_name":"Nb3C2Te2_ABC_HM","name":"Nb3C2Te2","n":2,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.374,"d":8.858,"VBM_PBE":-0.707,"CBM_PBE":-0.707,"Eg_PBE":0.0,"VBM_PBE0":-0.683,"CBM_PBE0":-0.683,"Eg_PBE0":0.0,"IsGap":0,"e":-58.23,"e_rel":0.0},{"full_name":"Nb3C2Te2_ABC_HMX","name":"Nb3C2Te2","n":2,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.367,"d":8.898,"VBM_PBE":-0.318,"CBM_PBE":-0.318,"Eg_PBE":0.0,"VBM_PBE0":-0.332,"CBM_PBE0":-0.332,"Eg_PBE0":0.0,"IsGap":0,"e":-58.083,"e_rel":0.146},{"full_name":"Nb3C2Te2_ABC_HX","name":"Nb3C2Te2","n":2,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.346,"d":8.973,"VBM_PBE":-0.573,"CBM_PBE":-0.573,"Eg_PBE":0.0,"VBM_PBE0":-0.627,"CBM_PBE0":-0.627,"Eg_PBE0":0.0,"IsGap":0,"e":-58.075,"e_rel":0.155},{"full_name":"Nb3C2Te2_ABA_H","name":"Nb3C2Te2","n":2,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.149,"d":10.385,"VBM_PBE":0.506,"CBM_PBE":0.506,"Eg_PBE":0.0,"VBM_PBE0":0.524,"CBM_PBE0":0.524,"Eg_PBE0":0.0,"IsGap":0,"e":-55.443,"e_rel":2.786},{"full_name":"Nb3C2Te2_ABA_HMX","name":"Nb3C2Te2","n":2,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.162,"d":10.298,"VBM_PBE":-0.009,"CBM_PBE":-0.009,"Eg_PBE":0.0,"VBM_PBE0":-0.055,"CBM_PBE0":-0.055,"Eg_PBE0":0.0,"IsGap":0,"e":-55.485,"e_rel":2.744},{"full_name":"Nb3C2Te2_ABA_HX","name":"Nb3C2Te2","n":2,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.174,"d":10.222,"VBM_PBE":0.183,"CBM_PBE":0.183,"Eg_PBE":0.0,"VBM_PBE0":-0.038,"CBM_PBE0":-0.038,"Eg_PBE0":0.0,"IsGap":0,"e":-55.539,"e_rel":2.691},{"full_name":"Sc3C2Te2_ABC_HM","name":"Sc3C2Te2","n":2,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.353,"d":10.062,"VBM_PBE":-1.153,"CBM_PBE":-1.153,"Eg_PBE":0.0,"VBM_PBE0":-1.393,"CBM_PBE0":-1.393,"Eg_PBE0":0.0,"IsGap":0,"e":-47.811,"e_rel":0.0},{"full_name":"Sc3C2Te2_ABC_HMX","name":"Sc3C2Te2","n":2,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.345,"d":10.131,"VBM_PBE":-1.102,"CBM_PBE":-1.102,"Eg_PBE":0.0,"VBM_PBE0":-1.348,"CBM_PBE0":-1.348,"Eg_PBE0":0.0,"IsGap":0,"e":-47.604,"e_rel":0.207},{"full_name":"Sc3C2Te2_ABC_HX","name":"Sc3C2Te2","n":2,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.328,"d":10.295,"VBM_PBE":-1.003,"CBM_PBE":-1.003,"Eg_PBE":0.0,"VBM_PBE0":-1.231,"CBM_PBE0":-1.231,"Eg_PBE0":0.0,"IsGap":0,"e":-47.405,"e_rel":0.406},{"full_name":"Sc3C2Te2_ABA_H","name":"Sc3C2Te2","n":2,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.332,"d":10.418,"VBM_PBE":-0.886,"CBM_PBE":-0.886,"Eg_PBE":0.0,"VBM_PBE0":-1.119,"CBM_PBE0":-1.119,"Eg_PBE0":0.0,"IsGap":0,"e":-45.719,"e_rel":2.092},{"full_name":"Sc3C2Te2_ABA_HMX","name":"Sc3C2Te2","n":2,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.303,"d":10.627,"VBM_PBE":1.201,"CBM_PBE":1.201,"Eg_PBE":0.0,"VBM_PBE0":0.986,"CBM_PBE0":0.986,"Eg_PBE0":0.0,"IsGap":0,"e":-45.537,"e_rel":2.274},{"full_name":"Sc3C2Te2_ABA_HX","name":"Sc3C2Te2","n":2,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.292,"d":10.745,"VBM_PBE":-0.777,"CBM_PBE":-0.777,"Eg_PBE":0.0,"VBM_PBE0":-0.989,"CBM_PBE0":-0.989,"Eg_PBE0":0.0,"IsGap":0,"e":-45.362,"e_rel":2.449},{"full_name":"Ta3C2Te2_ABC_HM","name":"Ta3C2Te2","n":2,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.367,"d":8.794,"VBM_PBE":-0.007,"CBM_PBE":-0.007,"Eg_PBE":0.0,"VBM_PBE0":-0.008,"CBM_PBE0":-0.008,"Eg_PBE0":0.0,"IsGap":0,"e":-63.51,"e_rel":0.0},{"full_name":"Ta3C2Te2_ABC_HMX","name":"Ta3C2Te2","n":2,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.36,"d":8.814,"VBM_PBE":2.091,"CBM_PBE":2.091,"Eg_PBE":0.0,"VBM_PBE0":2.074,"CBM_PBE0":2.074,"Eg_PBE0":0.0,"IsGap":0,"e":-63.323,"e_rel":0.187},{"full_name":"Ta3C2Te2_ABC_HX","name":"Ta3C2Te2","n":2,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.335,"d":8.929,"VBM_PBE":-0.106,"CBM_PBE":-0.106,"Eg_PBE":0.0,"VBM_PBE0":-0.178,"CBM_PBE0":-0.178,"Eg_PBE0":0.0,"IsGap":0,"e":-63.278,"e_rel":0.232},{"full_name":"Ta3C2Te2_ABA_H","name":"Ta3C2Te2","n":2,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.156,"d":10.21,"VBM_PBE":0.728,"CBM_PBE":0.728,"Eg_PBE":0.0,"VBM_PBE0":0.685,"CBM_PBE0":0.685,"Eg_PBE0":0.0,"IsGap":0,"e":-60.68,"e_rel":2.83},{"full_name":"Ta3C2Te2_ABA_HMX","name":"Ta3C2Te2","n":2,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.155,"d":10.213,"VBM_PBE":0.434,"CBM_PBE":0.434,"Eg_PBE":0.0,"VBM_PBE0":0.381,"CBM_PBE0":0.381,"Eg_PBE0":0.0,"IsGap":0,"e":-60.808,"e_rel":2.701},{"full_name":"Ta3C2Te2_ABA_HX","name":"Ta3C2Te2","n":2,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.156,"d":10.218,"VBM_PBE":0.739,"CBM_PBE":0.739,"Eg_PBE":0.0,"VBM_PBE0":0.603,"CBM_PBE0":0.603,"Eg_PBE0":0.0,"IsGap":0,"e":-60.905,"e_rel":2.605},{"full_name":"Ti3C2Te2_ABC_HM","name":"Ti3C2Te2","n":2,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.224,"d":8.961,"VBM_PBE":-0.389,"CBM_PBE":-0.389,"Eg_PBE":0.0,"VBM_PBE0":-0.406,"CBM_PBE0":-0.406,"Eg_PBE0":0.0,"IsGap":0,"e":-53.358,"e_rel":0.0},{"full_name":"Ti3C2Te2_ABC_HMX","name":"Ti3C2Te2","n":2,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.207,"d":9.127,"VBM_PBE":0.075,"CBM_PBE":0.075,"Eg_PBE":0.0,"VBM_PBE0":0.04,"CBM_PBE0":0.04,"Eg_PBE0":0.0,"IsGap":0,"e":-53.107,"e_rel":0.251},{"full_name":"Ti3C2Te2_ABC_HX","name":"Ti3C2Te2","n":2,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.194,"d":9.215,"VBM_PBE":-0.165,"CBM_PBE":-0.165,"Eg_PBE":0.0,"VBM_PBE0":-0.216,"CBM_PBE0":-0.216,"Eg_PBE0":0.0,"IsGap":0,"e":-52.867,"e_rel":0.49},{"full_name":"Ti3C2Te2_ABA_H","name":"Ti3C2Te2","n":2,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.208,"d":9.481,"VBM_PBE":0.257,"CBM_PBE":0.257,"Eg_PBE":0.0,"VBM_PBE0":0.232,"CBM_PBE0":0.232,"Eg_PBE0":0.0,"IsGap":0,"e":-50.677,"e_rel":2.681},{"full_name":"Ti3C2Te2_ABA_HMX","name":"Ti3C2Te2","n":2,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.178,"d":9.704,"VBM_PBE":-0.12,"CBM_PBE":-0.12,"Eg_PBE":0.0,"VBM_PBE0":-0.079,"CBM_PBE0":-0.079,"Eg_PBE0":0.0,"IsGap":0,"e":-50.42,"e_rel":2.938},{"full_name":"Ti3C2Te2_ABA_HX","name":"Ti3C2Te2","n":2,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.162,"d":9.82,"VBM_PBE":-0.064,"CBM_PBE":-0.064,"Eg_PBE":0.0,"VBM_PBE0":-0.036,"CBM_PBE0":-0.036,"Eg_PBE0":0.0,"IsGap":0,"e":-50.194,"e_rel":3.164},{"full_name":"V3C2Te2_ABC_HM","name":"V3C2Te2","n":2,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.185,"d":8.24,"VBM_PBE":0.431,"CBM_PBE":0.431,"Eg_PBE":0.0,"VBM_PBE0":0.487,"CBM_PBE0":0.487,"Eg_PBE0":0.0,"IsGap":0,"e":-54.388,"e_rel":0.0},{"full_name":"V3C2Te2_ABC_HMX","name":"V3C2Te2","n":2,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.17,"d":8.321,"VBM_PBE":0.152,"CBM_PBE":0.152,"Eg_PBE":0.0,"VBM_PBE0":0.192,"CBM_PBE0":0.192,"Eg_PBE0":0.0,"IsGap":0,"e":-54.163,"e_rel":0.224},{"full_name":"V3C2Te2_ABC_HX","name":"V3C2Te2","n":2,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.161,"d":8.366,"VBM_PBE":0.107,"CBM_PBE":0.107,"Eg_PBE":0.0,"VBM_PBE0":0.097,"CBM_PBE0":0.097,"Eg_PBE0":0.0,"IsGap":0,"e":-54.026,"e_rel":0.362},{"full_name":"V3C2Te2_ABA_H","name":"V3C2Te2","n":2,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.105,"d":9.13,"VBM_PBE":0.822,"CBM_PBE":0.822,"Eg_PBE":0.0,"VBM_PBE0":0.817,"CBM_PBE0":0.817,"Eg_PBE0":0.0,"IsGap":0,"e":-51.753,"e_rel":2.634},{"full_name":"V3C2Te2_ABA_HMX","name":"V3C2Te2","n":2,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.072,"d":9.26,"VBM_PBE":0.319,"CBM_PBE":0.319,"Eg_PBE":0.0,"VBM_PBE0":0.252,"CBM_PBE0":0.252,"Eg_PBE0":0.0,"IsGap":0,"e":-51.59,"e_rel":2.798},{"full_name":"V3C2Te2_ABA_HX","name":"V3C2Te2","n":2,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.079,"d":9.246,"VBM_PBE":-0.17,"CBM_PBE":-0.17,"Eg_PBE":0.0,"VBM_PBE0":-0.097,"CBM_PBE0":-0.097,"Eg_PBE0":0.0,"IsGap":0,"e":-51.605,"e_rel":2.783},{"full_name":"W3C2Te2_ABC_HM","name":"W3C2Te2","n":2,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.225,"d":8.971,"VBM_PBE":0.163,"CBM_PBE":0.163,"Eg_PBE":0.0,"VBM_PBE0":0.148,"CBM_PBE0":0.148,"Eg_PBE0":0.0,"IsGap":0,"e":-61.819,"e_rel":0.0},{"full_name":"W3C2Te2_ABC_HMX","name":"W3C2Te2","n":2,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.24,"d":8.916,"VBM_PBE":1.088,"CBM_PBE":1.088,"Eg_PBE":0.0,"VBM_PBE0":1.094,"CBM_PBE0":1.094,"Eg_PBE0":0.0,"IsGap":0,"e":-62.056,"e_rel":-0.237},{"full_name":"W3C2Te2_ABC_HX","name":"W3C2Te2","n":2,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.222,"d":8.954,"VBM_PBE":1.126,"CBM_PBE":1.126,"Eg_PBE":0.0,"VBM_PBE0":1.156,"CBM_PBE0":1.156,"Eg_PBE0":0.0,"IsGap":0,"e":-61.989,"e_rel":-0.17},{"full_name":"W3C2Te2_ABA_H","name":"W3C2Te2","n":2,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.104,"d":9.74,"VBM_PBE":1.005,"CBM_PBE":1.005,"Eg_PBE":0.0,"VBM_PBE0":0.794,"CBM_PBE0":1.16,"Eg_PBE0":0.366,"IsGap":1,"e":-61.708,"e_rel":0.111},{"full_name":"W3C2Te2_ABA_HMX","name":"W3C2Te2","n":2,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.114,"d":9.678,"VBM_PBE":0.507,"CBM_PBE":0.507,"Eg_PBE":0.0,"VBM_PBE0":0.244,"CBM_PBE0":0.696,"Eg_PBE0":0.452,"IsGap":1,"e":-61.952,"e_rel":-0.132},{"full_name":"W3C2Te2_ABA_HX","name":"W3C2Te2","n":2,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.127,"d":9.587,"VBM_PBE":0.024,"CBM_PBE":0.046,"Eg_PBE":0.022,"VBM_PBE0":-0.286,"CBM_PBE0":0.3,"Eg_PBE0":0.586,"IsGap":1,"e":-62.234,"e_rel":-0.415},{"full_name":"Y3C2Te2_ABC_HM","name":"Y3C2Te2","n":2,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.586,"d":10.762,"VBM_PBE":0.105,"CBM_PBE":0.105,"Eg_PBE":0.0,"VBM_PBE0":-0.127,"CBM_PBE0":-0.127,"Eg_PBE0":0.0,"IsGap":0,"e":-47.247,"e_rel":0.0},{"full_name":"Y3C2Te2_ABC_HMX","name":"Y3C2Te2","n":2,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.573,"d":10.812,"VBM_PBE":-1.658,"CBM_PBE":-1.658,"Eg_PBE":0.0,"VBM_PBE0":-1.896,"CBM_PBE0":-1.896,"Eg_PBE0":0.0,"IsGap":0,"e":-47.1,"e_rel":0.147},{"full_name":"Y3C2Te2_ABC_HX","name":"Y3C2Te2","n":2,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.559,"d":10.899,"VBM_PBE":-1.593,"CBM_PBE":-1.593,"Eg_PBE":0.0,"VBM_PBE0":-1.824,"CBM_PBE0":-1.824,"Eg_PBE0":0.0,"IsGap":0,"e":-46.961,"e_rel":0.286},{"full_name":"Y3C2Te2_ABA_H","name":"Y3C2Te2","n":2,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.552,"d":10.997,"VBM_PBE":-1.47,"CBM_PBE":-1.47,"Eg_PBE":0.0,"VBM_PBE0":-1.691,"CBM_PBE0":-1.691,"Eg_PBE0":0.0,"IsGap":0,"e":-45.396,"e_rel":1.851},{"full_name":"Y3C2Te2_ABA_HMX","name":"Y3C2Te2","n":2,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.521,"d":11.169,"VBM_PBE":0.512,"CBM_PBE":0.512,"Eg_PBE":0.0,"VBM_PBE0":0.326,"CBM_PBE0":0.326,"Eg_PBE0":0.0,"IsGap":0,"e":-45.249,"e_rel":1.998},{"full_name":"Y3C2Te2_ABA_HX","name":"Y3C2Te2","n":2,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.503,"d":11.283,"VBM_PBE":-1.305,"CBM_PBE":-1.305,"Eg_PBE":0.0,"VBM_PBE0":-1.477,"CBM_PBE0":-1.477,"Eg_PBE0":0.0,"IsGap":0,"e":-45.115,"e_rel":2.131},{"full_name":"Zr3C2Te2_ABC_HM","name":"Zr3C2Te2","n":2,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.435,"d":9.664,"VBM_PBE":-0.982,"CBM_PBE":-0.982,"Eg_PBE":0.0,"VBM_PBE0":-1.055,"CBM_PBE0":-1.055,"Eg_PBE0":0.0,"IsGap":0,"e":-55.983,"e_rel":0.0},{"full_name":"Zr3C2Te2_ABC_HMX","name":"Zr3C2Te2","n":2,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.42,"d":9.757,"VBM_PBE":-0.721,"CBM_PBE":-0.721,"Eg_PBE":0.0,"VBM_PBE0":-0.794,"CBM_PBE0":-0.794,"Eg_PBE0":0.0,"IsGap":0,"e":-55.764,"e_rel":0.219},{"full_name":"Zr3C2Te2_ABC_HX","name":"Zr3C2Te2","n":2,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.406,"d":9.832,"VBM_PBE":-0.752,"CBM_PBE":-0.752,"Eg_PBE":0.0,"VBM_PBE0":-0.821,"CBM_PBE0":-0.821,"Eg_PBE0":0.0,"IsGap":0,"e":-55.535,"e_rel":0.447},{"full_name":"Zr3C2Te2_ABA_H","name":"Zr3C2Te2","n":2,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.407,"d":10.169,"VBM_PBE":-0.468,"CBM_PBE":-0.468,"Eg_PBE":0.0,"VBM_PBE0":-0.665,"CBM_PBE0":-0.665,"Eg_PBE0":0.0,"IsGap":0,"e":-53.081,"e_rel":2.902},{"full_name":"Zr3C2Te2_ABA_HMX","name":"Zr3C2Te2","n":2,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.386,"d":10.264,"VBM_PBE":-0.606,"CBM_PBE":-0.606,"Eg_PBE":0.0,"VBM_PBE0":-0.798,"CBM_PBE0":-0.798,"Eg_PBE0":0.0,"IsGap":0,"e":-52.866,"e_rel":3.116},{"full_name":"Zr3C2Te2_ABA_HX","name":"Zr3C2Te2","n":2,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.361,"d":10.37,"VBM_PBE":-0.544,"CBM_PBE":-0.544,"Eg_PBE":0.0,"VBM_PBE0":-0.686,"CBM_PBE0":-0.686,"Eg_PBE0":0.0,"IsGap":0,"e":-52.671,"e_rel":3.311},{"full_name":"Cr3N2Te2_ABC_HM","name":"Cr3N2Te2","n":2,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.15,"d":8.101,"VBM_PBE":0.227,"CBM_PBE":0.227,"Eg_PBE":0.0,"VBM_PBE0":0.245,"CBM_PBE0":0.245,"Eg_PBE0":0.0,"IsGap":0,"e":-52.865,"e_rel":0.0},{"full_name":"Cr3N2Te2_ABC_HMX","name":"Cr3N2Te2","n":2,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.129,"d":8.187,"VBM_PBE":2.637,"CBM_PBE":2.637,"Eg_PBE":0.0,"VBM_PBE0":2.509,"CBM_PBE0":2.509,"Eg_PBE0":0.0,"IsGap":0,"e":-52.584,"e_rel":0.281},{"full_name":"Cr3N2Te2_ABC_HX","name":"Cr3N2Te2","n":2,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.094,"d":8.377,"VBM_PBE":0.094,"CBM_PBE":0.094,"Eg_PBE":0.0,"VBM_PBE0":-0.21,"CBM_PBE0":-0.21,"Eg_PBE0":0.0,"IsGap":0,"e":-52.316,"e_rel":0.549},{"full_name":"Cr3N2Te2_ABA_H","name":"Cr3N2Te2","n":2,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":2.971,"d":9.025,"VBM_PBE":3.108,"CBM_PBE":3.108,"Eg_PBE":0.0,"VBM_PBE0":3.228,"CBM_PBE0":3.228,"Eg_PBE0":0.0,"IsGap":0,"e":-51.294,"e_rel":1.571},{"full_name":"Cr3N2Te2_ABA_HMX","name":"Cr3N2Te2","n":2,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.0,"d":9.05,"VBM_PBE":2.976,"CBM_PBE":2.976,"Eg_PBE":0.0,"VBM_PBE0":3.169,"CBM_PBE0":3.169,"Eg_PBE0":0.0,"IsGap":0,"e":-51.286,"e_rel":1.579},{"full_name":"Cr3N2Te2_ABA_HX","name":"Cr3N2Te2","n":2,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":2.98,"d":8.892,"VBM_PBE":1.616,"CBM_PBE":1.616,"Eg_PBE":0.0,"VBM_PBE0":1.585,"CBM_PBE0":1.585,"Eg_PBE0":0.0,"IsGap":0,"e":-51.284,"e_rel":1.581},{"full_name":"Hf3N2Te2_ABC_HM","name":"Hf3N2Te2","n":2,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.408,"d":9.046,"VBM_PBE":-0.069,"CBM_PBE":-0.069,"Eg_PBE":0.0,"VBM_PBE0":-0.126,"CBM_PBE0":-0.126,"Eg_PBE0":0.0,"IsGap":0,"e":-60.967,"e_rel":0.0},{"full_name":"Hf3N2Te2_ABC_HMX","name":"Hf3N2Te2","n":2,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.403,"d":9.087,"VBM_PBE":-0.388,"CBM_PBE":-0.388,"Eg_PBE":0.0,"VBM_PBE0":-0.531,"CBM_PBE0":-0.531,"Eg_PBE0":0.0,"IsGap":0,"e":-60.846,"e_rel":0.12},{"full_name":"Hf3N2Te2_ABC_HX","name":"Hf3N2Te2","n":2,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.369,"d":9.239,"VBM_PBE":-0.378,"CBM_PBE":-0.378,"Eg_PBE":0.0,"VBM_PBE0":-0.702,"CBM_PBE0":-0.702,"Eg_PBE0":0.0,"IsGap":0,"e":-60.683,"e_rel":0.284},{"full_name":"Hf3N2Te2_ABA_H","name":"Hf3N2Te2","n":2,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.248,"d":10.167,"VBM_PBE":-0.088,"CBM_PBE":-0.088,"Eg_PBE":0.0,"VBM_PBE0":-0.195,"CBM_PBE0":-0.195,"Eg_PBE0":0.0,"IsGap":0,"e":-58.54,"e_rel":2.427},{"full_name":"Hf3N2Te2_ABA_HMX","name":"Hf3N2Te2","n":2,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.265,"d":10.121,"VBM_PBE":0.054,"CBM_PBE":0.054,"Eg_PBE":0.0,"VBM_PBE0":-0.044,"CBM_PBE0":-0.044,"Eg_PBE0":0.0,"IsGap":0,"e":-58.518,"e_rel":2.449},{"full_name":"Hf3N2Te2_ABA_HX","name":"Hf3N2Te2","n":2,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.229,"d":10.314,"VBM_PBE":0.021,"CBM_PBE":0.021,"Eg_PBE":0.0,"VBM_PBE0":-0.054,"CBM_PBE0":-0.054,"Eg_PBE0":0.0,"IsGap":0,"e":-58.466,"e_rel":2.501},{"full_name":"Mo3N2Te2_ABC_HM","name":"Mo3N2Te2","n":2,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.333,"d":8.322,"VBM_PBE":1.376,"CBM_PBE":1.492,"Eg_PBE":0.116,"VBM_PBE0":1.51,"CBM_PBE0":1.55,"Eg_PBE0":0.04,"IsGap":1,"e":-55.502,"e_rel":0.0},{"full_name":"Mo3N2Te2_ABC_HMX","name":"Mo3N2Te2","n":2,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.288,"d":8.638,"VBM_PBE":0.702,"CBM_PBE":0.97,"Eg_PBE":0.268,"VBM_PBE0":0.174,"CBM_PBE0":1.314,"Eg_PBE0":1.14,"IsGap":1,"e":-55.464,"e_rel":0.039},{"full_name":"Mo3N2Te2_ABC_HX","name":"Mo3N2Te2","n":2,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.26,"d":8.687,"VBM_PBE":0.706,"CBM_PBE":0.706,"Eg_PBE":0.0,"VBM_PBE0":0.567,"CBM_PBE0":0.567,"Eg_PBE0":0.0,"IsGap":0,"e":-55.239,"e_rel":0.263},{"full_name":"Mo3N2Te2_ABA_H","name":"Mo3N2Te2","n":2,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.069,"d":9.717,"VBM_PBE":0.769,"CBM_PBE":0.769,"Eg_PBE":0.0,"VBM_PBE0":0.722,"CBM_PBE0":0.722,"Eg_PBE0":0.0,"IsGap":0,"e":-55.479,"e_rel":0.024},{"full_name":"Mo3N2Te2_ABA_HMX","name":"Mo3N2Te2","n":2,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.087,"d":9.637,"VBM_PBE":1.267,"CBM_PBE":1.267,"Eg_PBE":0.0,"VBM_PBE0":1.147,"CBM_PBE0":1.147,"Eg_PBE0":0.0,"IsGap":0,"e":-55.459,"e_rel":0.043},{"full_name":"Mo3N2Te2_ABA_HX","name":"Mo3N2Te2","n":2,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.091,"d":9.615,"VBM_PBE":0.87,"CBM_PBE":0.87,"Eg_PBE":0.0,"VBM_PBE0":0.658,"CBM_PBE0":0.658,"Eg_PBE0":0.0,"IsGap":0,"e":-55.417,"e_rel":0.086},{"full_name":"Nb3N2Te2_ABC_HM","name":"Nb3N2Te2","n":2,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.294,"d":9.029,"VBM_PBE":-0.185,"CBM_PBE":-0.185,"Eg_PBE":0.0,"VBM_PBE0":-0.101,"CBM_PBE0":-0.101,"Eg_PBE0":0.0,"IsGap":0,"e":-57.373,"e_rel":0.0},{"full_name":"Nb3N2Te2_ABC_HMX","name":"Nb3N2Te2","n":2,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.301,"d":8.983,"VBM_PBE":0.104,"CBM_PBE":0.104,"Eg_PBE":0.0,"VBM_PBE0":0.111,"CBM_PBE0":0.111,"Eg_PBE0":0.0,"IsGap":0,"e":-57.528,"e_rel":-0.155},{"full_name":"Nb3N2Te2_ABC_HX","name":"Nb3N2Te2","n":2,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.292,"d":9.02,"VBM_PBE":-0.175,"CBM_PBE":-0.175,"Eg_PBE":0.0,"VBM_PBE0":-0.157,"CBM_PBE0":-0.157,"Eg_PBE0":0.0,"IsGap":0,"e":-57.529,"e_rel":-0.156},{"full_name":"Nb3N2Te2_ABA_H","name":"Nb3N2Te2","n":2,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.106,"d":10.25,"VBM_PBE":0.738,"CBM_PBE":0.738,"Eg_PBE":0.0,"VBM_PBE0":0.575,"CBM_PBE0":0.575,"Eg_PBE0":0.0,"IsGap":0,"e":-56.555,"e_rel":0.817},{"full_name":"Nb3N2Te2_ABA_HMX","name":"Nb3N2Te2","n":2,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.12,"d":10.166,"VBM_PBE":-0.01,"CBM_PBE":-0.01,"Eg_PBE":0.0,"VBM_PBE0":-0.172,"CBM_PBE0":-0.172,"Eg_PBE0":0.0,"IsGap":0,"e":-56.586,"e_rel":0.786},{"full_name":"Nb3N2Te2_ABA_HX","name":"Nb3N2Te2","n":2,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.139,"d":10.058,"VBM_PBE":0.564,"CBM_PBE":0.564,"Eg_PBE":0.0,"VBM_PBE0":0.374,"CBM_PBE0":0.374,"Eg_PBE0":0.0,"IsGap":0,"e":-56.629,"e_rel":0.743},{"full_name":"Sc3N2Te2_ABC_HM","name":"Sc3N2Te2","n":2,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.322,"d":9.469,"VBM_PBE":-0.473,"CBM_PBE":-0.473,"Eg_PBE":0.0,"VBM_PBE0":-0.466,"CBM_PBE0":-0.466,"Eg_PBE0":0.0,"IsGap":0,"e":-51.522,"e_rel":0.0},{"full_name":"Sc3N2Te2_ABC_HMX","name":"Sc3N2Te2","n":2,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.305,"d":9.571,"VBM_PBE":-0.402,"CBM_PBE":-0.402,"Eg_PBE":0.0,"VBM_PBE0":-0.405,"CBM_PBE0":-0.405,"Eg_PBE0":0.0,"IsGap":0,"e":-51.295,"e_rel":0.227},{"full_name":"Sc3N2Te2_ABC_HX","name":"Sc3N2Te2","n":2,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.279,"d":9.76,"VBM_PBE":-0.132,"CBM_PBE":-0.132,"Eg_PBE":0.0,"VBM_PBE0":-0.111,"CBM_PBE0":-0.111,"Eg_PBE0":0.0,"IsGap":0,"e":-51.077,"e_rel":0.445},{"full_name":"Sc3N2Te2_ABA_H","name":"Sc3N2Te2","n":2,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.268,"d":10.029,"VBM_PBE":-0.327,"CBM_PBE":-0.327,"Eg_PBE":0.0,"VBM_PBE0":-0.356,"CBM_PBE0":-0.356,"Eg_PBE0":0.0,"IsGap":0,"e":-49.434,"e_rel":2.088},{"full_name":"Sc3N2Te2_ABA_HMX","name":"Sc3N2Te2","n":2,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.269,"d":10.039,"VBM_PBE":0.012,"CBM_PBE":0.012,"Eg_PBE":0.0,"VBM_PBE0":-0.02,"CBM_PBE0":-0.02,"Eg_PBE0":0.0,"IsGap":0,"e":-49.241,"e_rel":2.281},{"full_name":"Sc3N2Te2_ABA_HX","name":"Sc3N2Te2","n":2,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.246,"d":10.152,"VBM_PBE":-0.257,"CBM_PBE":-0.257,"Eg_PBE":0.0,"VBM_PBE0":-0.27,"CBM_PBE0":-0.27,"Eg_PBE0":0.0,"IsGap":0,"e":-49.031,"e_rel":2.491},{"full_name":"Ta3N2Te2_ABC_HM","name":"Ta3N2Te2","n":2,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.274,"d":8.988,"VBM_PBE":0.876,"CBM_PBE":0.876,"Eg_PBE":0.0,"VBM_PBE0":0.903,"CBM_PBE0":0.903,"Eg_PBE0":0.0,"IsGap":0,"e":-61.949,"e_rel":0.0},{"full_name":"Ta3N2Te2_ABC_HMX","name":"Ta3N2Te2","n":2,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.295,"d":8.912,"VBM_PBE":0.616,"CBM_PBE":0.616,"Eg_PBE":0.0,"VBM_PBE0":0.547,"CBM_PBE0":0.547,"Eg_PBE0":0.0,"IsGap":0,"e":-62.243,"e_rel":-0.294},{"full_name":"Ta3N2Te2_ABC_HX","name":"Ta3N2Te2","n":2,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.277,"d":8.988,"VBM_PBE":0.521,"CBM_PBE":0.521,"Eg_PBE":0.0,"VBM_PBE0":0.589,"CBM_PBE0":0.589,"Eg_PBE0":0.0,"IsGap":0,"e":-62.251,"e_rel":-0.302},{"full_name":"Ta3N2Te2_ABA_H","name":"Ta3N2Te2","n":2,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.083,"d":10.253,"VBM_PBE":0.34,"CBM_PBE":0.34,"Eg_PBE":0.0,"VBM_PBE0":0.187,"CBM_PBE0":0.187,"Eg_PBE0":0.0,"IsGap":0,"e":-61.445,"e_rel":0.504},{"full_name":"Ta3N2Te2_ABA_HMX","name":"Ta3N2Te2","n":2,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.104,"d":10.134,"VBM_PBE":1.036,"CBM_PBE":1.036,"Eg_PBE":0.0,"VBM_PBE0":0.853,"CBM_PBE0":0.853,"Eg_PBE0":0.0,"IsGap":0,"e":-61.558,"e_rel":0.391},{"full_name":"Ta3N2Te2_ABA_HX","name":"Ta3N2Te2","n":2,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.118,"d":10.064,"VBM_PBE":0.277,"CBM_PBE":0.277,"Eg_PBE":0.0,"VBM_PBE0":0.08,"CBM_PBE0":0.08,"Eg_PBE0":0.0,"IsGap":0,"e":-61.684,"e_rel":0.266},{"full_name":"Ti3N2Te2_ABC_HM","name":"Ti3N2Te2","n":2,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.229,"d":8.619,"VBM_PBE":-0.032,"CBM_PBE":-0.032,"Eg_PBE":0.0,"VBM_PBE0":0.036,"CBM_PBE0":0.036,"Eg_PBE0":0.0,"IsGap":0,"e":-54.62,"e_rel":0.0},{"full_name":"Ti3N2Te2_ABC_HMX","name":"Ti3N2Te2","n":2,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.223,"d":8.642,"VBM_PBE":2.356,"CBM_PBE":2.356,"Eg_PBE":0.0,"VBM_PBE0":2.395,"CBM_PBE0":2.395,"Eg_PBE0":0.0,"IsGap":0,"e":-54.371,"e_rel":0.248},{"full_name":"Ti3N2Te2_ABC_HX","name":"Ti3N2Te2","n":2,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.191,"d":8.847,"VBM_PBE":0.168,"CBM_PBE":0.168,"Eg_PBE":0.0,"VBM_PBE0":0.042,"CBM_PBE0":0.042,"Eg_PBE0":0.0,"IsGap":0,"e":-54.086,"e_rel":0.533},{"full_name":"Ti3N2Te2_ABA_H","name":"Ti3N2Te2","n":2,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.148,"d":9.404,"VBM_PBE":0.199,"CBM_PBE":0.199,"Eg_PBE":0.0,"VBM_PBE0":0.066,"CBM_PBE0":0.066,"Eg_PBE0":0.0,"IsGap":0,"e":-52.218,"e_rel":2.401},{"full_name":"Ti3N2Te2_ABA_HMX","name":"Ti3N2Te2","n":2,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.121,"d":9.549,"VBM_PBE":0.411,"CBM_PBE":0.411,"Eg_PBE":0.0,"VBM_PBE0":0.264,"CBM_PBE0":0.264,"Eg_PBE0":0.0,"IsGap":0,"e":-52.128,"e_rel":2.492},{"full_name":"Ti3N2Te2_ABA_HX","name":"Ti3N2Te2","n":2,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.092,"d":9.736,"VBM_PBE":1.099,"CBM_PBE":1.099,"Eg_PBE":0.0,"VBM_PBE0":1.001,"CBM_PBE0":1.001,"Eg_PBE0":0.0,"IsGap":0,"e":-52.042,"e_rel":2.578},{"full_name":"V3N2Te2_ABC_HM","name":"V3N2Te2","n":2,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.188,"d":8.161,"VBM_PBE":0.04,"CBM_PBE":0.04,"Eg_PBE":0.0,"VBM_PBE0":-0.39,"CBM_PBE0":-0.39,"Eg_PBE0":0.0,"IsGap":0,"e":-54.346,"e_rel":0.0},{"full_name":"V3N2Te2_ABC_HMX","name":"V3N2Te2","n":2,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.167,"d":8.233,"VBM_PBE":2.497,"CBM_PBE":2.497,"Eg_PBE":0.0,"VBM_PBE0":2.364,"CBM_PBE0":2.364,"Eg_PBE0":0.0,"IsGap":0,"e":-54.126,"e_rel":0.22},{"full_name":"V3N2Te2_ABC_HX","name":"V3N2Te2","n":2,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.13,"d":8.44,"VBM_PBE":0.695,"CBM_PBE":0.695,"Eg_PBE":0.0,"VBM_PBE0":0.966,"CBM_PBE0":0.966,"Eg_PBE0":0.0,"IsGap":0,"e":-53.916,"e_rel":0.43},{"full_name":"V3N2Te2_ABA_H","name":"V3N2Te2","n":2,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.005,"d":9.288,"VBM_PBE":0.432,"CBM_PBE":0.432,"Eg_PBE":0.0,"VBM_PBE0":2.24,"CBM_PBE0":2.24,"Eg_PBE0":0.0,"IsGap":0,"e":-52.671,"e_rel":1.675},{"full_name":"V3N2Te2_ABA_HMX","name":"V3N2Te2","n":2,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":2.999,"d":9.294,"VBM_PBE":1.409,"CBM_PBE":1.409,"Eg_PBE":0.0,"VBM_PBE0":1.408,"CBM_PBE0":1.408,"Eg_PBE0":0.0,"IsGap":0,"e":-52.676,"e_rel":1.67},{"full_name":"V3N2Te2_ABA_HX","name":"V3N2Te2","n":2,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.023,"d":9.16,"VBM_PBE":1.32,"CBM_PBE":1.32,"Eg_PBE":0.0,"VBM_PBE0":1.305,"CBM_PBE0":1.305,"Eg_PBE0":0.0,"IsGap":0,"e":-52.695,"e_rel":1.651},{"full_name":"W3N2Te2_ABC_HM","name":"W3N2Te2","n":2,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.392,"d":8.124,"VBM_PBE":1.478,"CBM_PBE":1.78,"Eg_PBE":0.302,"VBM_PBE0":1.226,"CBM_PBE0":2.146,"Eg_PBE0":0.92,"IsGap":1,"e":-60.071,"e_rel":0.0},{"full_name":"W3N2Te2_ABC_HMX","name":"W3N2Te2","n":2,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.315,"d":8.684,"VBM_PBE":0.792,"CBM_PBE":0.954,"Eg_PBE":0.162,"VBM_PBE0":0.25,"CBM_PBE0":1.514,"Eg_PBE0":1.264,"IsGap":1,"e":-60.298,"e_rel":-0.227},{"full_name":"W3N2Te2_ABC_HX","name":"W3N2Te2","n":2,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.245,"d":8.788,"VBM_PBE":0.851,"CBM_PBE":0.851,"Eg_PBE":0.0,"VBM_PBE0":0.756,"CBM_PBE0":0.756,"Eg_PBE0":0.0,"IsGap":0,"e":-59.601,"e_rel":0.47},{"full_name":"W3N2Te2_ABA_H","name":"W3N2Te2","n":2,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.064,"d":9.806,"VBM_PBE":0.906,"CBM_PBE":0.906,"Eg_PBE":0.0,"VBM_PBE0":0.854,"CBM_PBE0":0.854,"Eg_PBE0":0.0,"IsGap":0,"e":-60.254,"e_rel":-0.183},{"full_name":"W3N2Te2_ABA_HMX","name":"W3N2Te2","n":2,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.08,"d":9.713,"VBM_PBE":0.941,"CBM_PBE":0.941,"Eg_PBE":0.0,"VBM_PBE0":0.832,"CBM_PBE0":0.832,"Eg_PBE0":0.0,"IsGap":0,"e":-60.255,"e_rel":-0.184},{"full_name":"W3N2Te2_ABA_HX","name":"W3N2Te2","n":2,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.088,"d":9.687,"VBM_PBE":1.775,"CBM_PBE":1.775,"Eg_PBE":0.0,"VBM_PBE0":1.711,"CBM_PBE0":1.711,"Eg_PBE0":0.0,"IsGap":0,"e":-60.265,"e_rel":-0.194},{"full_name":"Y3N2Te2_ABC_HM","name":"Y3N2Te2","n":2,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.567,"d":10.095,"VBM_PBE":-1.092,"CBM_PBE":-1.092,"Eg_PBE":0.0,"VBM_PBE0":-1.171,"CBM_PBE0":-1.171,"Eg_PBE0":0.0,"IsGap":0,"e":-51.367,"e_rel":0.0},{"full_name":"Y3N2Te2_ABC_HMX","name":"Y3N2Te2","n":2,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.551,"d":10.19,"VBM_PBE":0.88,"CBM_PBE":0.88,"Eg_PBE":0.0,"VBM_PBE0":0.875,"CBM_PBE0":0.875,"Eg_PBE0":0.0,"IsGap":0,"e":-51.146,"e_rel":0.221},{"full_name":"Y3N2Te2_ABC_HX","name":"Y3N2Te2","n":2,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.502,"d":10.43,"VBM_PBE":-0.993,"CBM_PBE":-0.993,"Eg_PBE":0.0,"VBM_PBE0":-1.041,"CBM_PBE0":-1.041,"Eg_PBE0":0.0,"IsGap":0,"e":-50.914,"e_rel":0.453},{"full_name":"Y3N2Te2_ABA_H","name":"Y3N2Te2","n":2,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.504,"d":10.618,"VBM_PBE":-0.898,"CBM_PBE":-0.898,"Eg_PBE":0.0,"VBM_PBE0":-0.971,"CBM_PBE0":-0.971,"Eg_PBE0":0.0,"IsGap":0,"e":-49.336,"e_rel":2.032},{"full_name":"Y3N2Te2_ABA_HMX","name":"Y3N2Te2","n":2,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.47,"d":10.767,"VBM_PBE":-0.968,"CBM_PBE":-0.968,"Eg_PBE":0.0,"VBM_PBE0":-1.119,"CBM_PBE0":-1.119,"Eg_PBE0":0.0,"IsGap":0,"e":-49.162,"e_rel":2.205},{"full_name":"Y3N2Te2_ABA_HX","name":"Y3N2Te2","n":2,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.466,"d":10.777,"VBM_PBE":-0.798,"CBM_PBE":-0.798,"Eg_PBE":0.0,"VBM_PBE0":-0.85,"CBM_PBE0":-0.85,"Eg_PBE0":0.0,"IsGap":0,"e":-49.022,"e_rel":2.345},{"full_name":"Zr3N2Te2_ABC_HM","name":"Zr3N2Te2","n":2,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.463,"d":9.15,"VBM_PBE":-0.519,"CBM_PBE":-0.519,"Eg_PBE":0.0,"VBM_PBE0":-0.501,"CBM_PBE0":-0.501,"Eg_PBE0":0.0,"IsGap":0,"e":-56.983,"e_rel":0.0},{"full_name":"Zr3N2Te2_ABC_HMX","name":"Zr3N2Te2","n":2,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.454,"d":9.176,"VBM_PBE":1.429,"CBM_PBE":1.429,"Eg_PBE":0.0,"VBM_PBE0":1.431,"CBM_PBE0":1.431,"Eg_PBE0":0.0,"IsGap":0,"e":-56.84,"e_rel":0.143},{"full_name":"Zr3N2Te2_ABC_HX","name":"Zr3N2Te2","n":2,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.413,"d":9.372,"VBM_PBE":-0.589,"CBM_PBE":-0.589,"Eg_PBE":0.0,"VBM_PBE0":-0.923,"CBM_PBE0":-0.923,"Eg_PBE0":0.0,"IsGap":0,"e":-56.668,"e_rel":0.315},{"full_name":"Zr3N2Te2_ABA_H","name":"Zr3N2Te2","n":2,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.362,"d":9.985,"VBM_PBE":-0.032,"CBM_PBE":-0.032,"Eg_PBE":0.0,"VBM_PBE0":-0.046,"CBM_PBE0":-0.046,"Eg_PBE0":0.0,"IsGap":0,"e":-54.695,"e_rel":2.288},{"full_name":"Zr3N2Te2_ABA_HMX","name":"Zr3N2Te2","n":2,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.29,"d":10.308,"VBM_PBE":0.227,"CBM_PBE":0.227,"Eg_PBE":0.0,"VBM_PBE0":0.164,"CBM_PBE0":0.164,"Eg_PBE0":0.0,"IsGap":0,"e":-54.615,"e_rel":2.368},{"full_name":"Zr3N2Te2_ABA_HX","name":"Zr3N2Te2","n":2,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.277,"d":10.359,"VBM_PBE":-0.279,"CBM_PBE":-0.279,"Eg_PBE":0.0,"VBM_PBE0":-0.427,"CBM_PBE0":-0.427,"Eg_PBE0":0.0,"IsGap":0,"e":-54.562,"e_rel":2.421},{"full_name":"Cr4C3Br2_ABC_HM","name":"Cr4C3Br2","n":3,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.106,"d":9.935,"VBM_PBE":-0.091,"CBM_PBE":-0.091,"Eg_PBE":0.0,"VBM_PBE0":-0.481,"CBM_PBE0":-0.481,"Eg_PBE0":0.0,"IsGap":0,"e":-69.05,"e_rel":0.0},{"full_name":"Cr4C3Br2_ABC_HMX","name":"Cr4C3Br2","n":3,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.112,"d":10.169,"VBM_PBE":-0.247,"CBM_PBE":-0.247,"Eg_PBE":0.0,"VBM_PBE0":-0.526,"CBM_PBE0":-0.208,"Eg_PBE0":0.318,"IsGap":1,"e":-69.089,"e_rel":-0.039},{"full_name":"Cr4C3Br2_ABC_HX","name":"Cr4C3Br2","n":3,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.083,"d":10.296,"VBM_PBE":-0.193,"CBM_PBE":-0.193,"Eg_PBE":0.0,"VBM_PBE0":-0.648,"CBM_PBE0":-0.648,"Eg_PBE0":0.0,"IsGap":0,"e":-68.738,"e_rel":0.311},{"full_name":"Cr4C3Br2_ABA_H","name":"Cr4C3Br2","n":3,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":2.889,"d":11.327,"VBM_PBE":1.0,"CBM_PBE":1.0,"Eg_PBE":0.0,"VBM_PBE0":0.772,"CBM_PBE0":0.772,"Eg_PBE0":0.0,"IsGap":0,"e":-67.628,"e_rel":1.422},{"full_name":"Cr4C3Br2_ABA_HMX","name":"Cr4C3Br2","n":3,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":2.885,"d":11.331,"VBM_PBE":1.085,"CBM_PBE":1.085,"Eg_PBE":0.0,"VBM_PBE0":0.668,"CBM_PBE0":0.668,"Eg_PBE0":0.0,"IsGap":0,"e":-67.637,"e_rel":1.412},{"full_name":"Cr4C3Br2_ABA_HX","name":"Cr4C3Br2","n":3,"M_label":"Cr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.881,"d":11.33,"VBM_PBE":1.168,"CBM_PBE":1.168,"Eg_PBE":0.0,"VBM_PBE0":0.518,"CBM_PBE0":0.518,"Eg_PBE0":0.0,"IsGap":0,"e":-67.656,"e_rel":1.394},{"full_name":"Hf4C3Br2_ABC_HM","name":"Hf4C3Br2","n":3,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.392,"d":11.504,"VBM_PBE":0.369,"CBM_PBE":0.369,"Eg_PBE":0.0,"VBM_PBE0":0.586,"CBM_PBE0":0.586,"Eg_PBE0":0.0,"IsGap":0,"e":-80.612,"e_rel":0.0},{"full_name":"Hf4C3Br2_ABC_HMX","name":"Hf4C3Br2","n":3,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.373,"d":11.628,"VBM_PBE":0.153,"CBM_PBE":0.153,"Eg_PBE":0.0,"VBM_PBE0":0.289,"CBM_PBE0":0.289,"Eg_PBE0":0.0,"IsGap":0,"e":-80.407,"e_rel":0.205},{"full_name":"Hf4C3Br2_ABC_HX","name":"Hf4C3Br2","n":3,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.355,"d":11.733,"VBM_PBE":-0.041,"CBM_PBE":-0.041,"Eg_PBE":0.0,"VBM_PBE0":0.08,"CBM_PBE0":0.08,"Eg_PBE0":0.0,"IsGap":0,"e":-80.204,"e_rel":0.408},{"full_name":"Hf4C3Br2_ABA_H","name":"Hf4C3Br2","n":3,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.352,"d":12.361,"VBM_PBE":0.527,"CBM_PBE":0.527,"Eg_PBE":0.0,"VBM_PBE0":0.813,"CBM_PBE0":0.813,"Eg_PBE0":0.0,"IsGap":0,"e":-76.139,"e_rel":4.472},{"full_name":"Hf4C3Br2_ABA_HMX","name":"Hf4C3Br2","n":3,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.336,"d":12.435,"VBM_PBE":0.15,"CBM_PBE":0.15,"Eg_PBE":0.0,"VBM_PBE0":0.296,"CBM_PBE0":0.296,"Eg_PBE0":0.0,"IsGap":0,"e":-76.006,"e_rel":4.606},{"full_name":"Hf4C3Br2_ABA_HX","name":"Hf4C3Br2","n":3,"M_label":"Hf","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.32,"d":12.51,"VBM_PBE":-0.152,"CBM_PBE":-0.152,"Eg_PBE":0.0,"VBM_PBE0":-0.153,"CBM_PBE0":-0.153,"Eg_PBE0":0.0,"IsGap":0,"e":-75.846,"e_rel":4.766},{"full_name":"Mo4C3Br2_ABC_HM","name":"Mo4C3Br2","n":3,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.234,"d":11.002,"VBM_PBE":0.176,"CBM_PBE":0.176,"Eg_PBE":0.0,"VBM_PBE0":0.09,"CBM_PBE0":0.09,"Eg_PBE0":0.0,"IsGap":0,"e":-74.256,"e_rel":0.0},{"full_name":"Mo4C3Br2_ABC_HMX","name":"Mo4C3Br2","n":3,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.211,"d":11.122,"VBM_PBE":0.222,"CBM_PBE":0.222,"Eg_PBE":0.0,"VBM_PBE0":0.1,"CBM_PBE0":0.1,"Eg_PBE0":0.0,"IsGap":0,"e":-74.127,"e_rel":0.129},{"full_name":"Mo4C3Br2_ABC_HX","name":"Mo4C3Br2","n":3,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.183,"d":11.261,"VBM_PBE":0.359,"CBM_PBE":0.359,"Eg_PBE":0.0,"VBM_PBE0":0.158,"CBM_PBE0":0.158,"Eg_PBE0":0.0,"IsGap":0,"e":-74.03,"e_rel":0.226},{"full_name":"Mo4C3Br2_ABA_H","name":"Mo4C3Br2","n":3,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.02,"d":12.338,"VBM_PBE":1.038,"CBM_PBE":1.038,"Eg_PBE":0.0,"VBM_PBE0":1.09,"CBM_PBE0":1.09,"Eg_PBE0":0.0,"IsGap":0,"e":-73.771,"e_rel":0.486},{"full_name":"Mo4C3Br2_ABA_HMX","name":"Mo4C3Br2","n":3,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.016,"d":12.356,"VBM_PBE":1.201,"CBM_PBE":1.201,"Eg_PBE":0.0,"VBM_PBE0":1.04,"CBM_PBE0":1.04,"Eg_PBE0":0.0,"IsGap":0,"e":-73.825,"e_rel":0.431},{"full_name":"Mo4C3Br2_ABA_HX","name":"Mo4C3Br2","n":3,"M_label":"Mo","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.018,"d":12.363,"VBM_PBE":1.315,"CBM_PBE":1.315,"Eg_PBE":0.0,"VBM_PBE0":1.389,"CBM_PBE0":1.389,"Eg_PBE0":0.0,"IsGap":0,"e":-73.799,"e_rel":0.457},{"full_name":"Nb4C3Br2_ABC_HM","name":"Nb4C3Br2","n":3,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.267,"d":11.442,"VBM_PBE":0.058,"CBM_PBE":0.058,"Eg_PBE":0.0,"VBM_PBE0":-0.44,"CBM_PBE0":-0.44,"Eg_PBE0":0.0,"IsGap":0,"e":-76.38,"e_rel":0.0},{"full_name":"Nb4C3Br2_ABC_HMX","name":"Nb4C3Br2","n":3,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.248,"d":11.529,"VBM_PBE":0.109,"CBM_PBE":0.109,"Eg_PBE":0.0,"VBM_PBE0":0.138,"CBM_PBE0":0.138,"Eg_PBE0":0.0,"IsGap":0,"e":-76.446,"e_rel":-0.067},{"full_name":"Nb4C3Br2_ABC_HX","name":"Nb4C3Br2","n":3,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.229,"d":11.614,"VBM_PBE":0.276,"CBM_PBE":0.276,"Eg_PBE":0.0,"VBM_PBE0":0.327,"CBM_PBE0":0.327,"Eg_PBE0":0.0,"IsGap":0,"e":-76.548,"e_rel":-0.168},{"full_name":"Nb4C3Br2_ABA_H","name":"Nb4C3Br2","n":3,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.158,"d":12.49,"VBM_PBE":0.065,"CBM_PBE":0.065,"Eg_PBE":0.0,"VBM_PBE0":0.087,"CBM_PBE0":0.087,"Eg_PBE0":0.0,"IsGap":0,"e":-73.39,"e_rel":2.989},{"full_name":"Nb4C3Br2_ABA_HMX","name":"Nb4C3Br2","n":3,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.161,"d":12.43,"VBM_PBE":0.143,"CBM_PBE":0.143,"Eg_PBE":0.0,"VBM_PBE0":0.082,"CBM_PBE0":0.082,"Eg_PBE0":0.0,"IsGap":0,"e":-73.724,"e_rel":2.656},{"full_name":"Nb4C3Br2_ABA_HX","name":"Nb4C3Br2","n":3,"M_label":"Nb","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.163,"d":12.384,"VBM_PBE":0.193,"CBM_PBE":0.193,"Eg_PBE":0.0,"VBM_PBE0":0.091,"CBM_PBE0":0.091,"Eg_PBE0":0.0,"IsGap":0,"e":-74.083,"e_rel":2.296},{"full_name":"Sc4C3Br2_ABC_HM","name":"Sc4C3Br2","n":3,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.424,"d":11.524,"VBM_PBE":-2.116,"CBM_PBE":-2.116,"Eg_PBE":0.0,"VBM_PBE0":-2.561,"CBM_PBE0":-2.561,"Eg_PBE0":0.0,"IsGap":0,"e":-63.003,"e_rel":0.0},{"full_name":"Sc4C3Br2_ABC_HMX","name":"Sc4C3Br2","n":3,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.416,"d":11.597,"VBM_PBE":-2.094,"CBM_PBE":-2.094,"Eg_PBE":0.0,"VBM_PBE0":-2.19,"CBM_PBE0":-2.19,"Eg_PBE0":0.0,"IsGap":0,"e":-62.696,"e_rel":0.306},{"full_name":"Sc4C3Br2_ABC_HX","name":"Sc4C3Br2","n":3,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.408,"d":11.691,"VBM_PBE":-2.106,"CBM_PBE":-2.106,"Eg_PBE":0.0,"VBM_PBE0":-1.876,"CBM_PBE0":-1.876,"Eg_PBE0":0.0,"IsGap":0,"e":-62.38,"e_rel":0.622},{"full_name":"Sc4C3Br2_ABA_H","name":"Sc4C3Br2","n":3,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.454,"d":11.769,"VBM_PBE":-1.336,"CBM_PBE":-1.118,"Eg_PBE":0.218,"VBM_PBE0":-2.116,"CBM_PBE0":-0.442,"Eg_PBE0":1.674,"IsGap":1,"e":-60.277,"e_rel":2.725},{"full_name":"Sc4C3Br2_ABA_HMX","name":"Sc4C3Br2","n":3,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.444,"d":11.832,"VBM_PBE":-1.324,"CBM_PBE":-1.208,"Eg_PBE":0.116,"VBM_PBE0":-2.05,"CBM_PBE0":-0.542,"Eg_PBE0":1.508,"IsGap":1,"e":-60.089,"e_rel":2.914},{"full_name":"Sc4C3Br2_ABA_HX","name":"Sc4C3Br2","n":3,"M_label":"Sc","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.436,"d":11.904,"VBM_PBE":-1.464,"CBM_PBE":-1.218,"Eg_PBE":0.246,"VBM_PBE0":-2.364,"CBM_PBE0":-0.556,"Eg_PBE0":1.808,"IsGap":1,"e":-59.879,"e_rel":3.123},{"full_name":"Ta4C3Br2_ABC_HM","name":"Ta4C3Br2","n":3,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.246,"d":11.39,"VBM_PBE":0.632,"CBM_PBE":0.632,"Eg_PBE":0.0,"VBM_PBE0":0.658,"CBM_PBE0":0.658,"Eg_PBE0":0.0,"IsGap":0,"e":-83.513,"e_rel":0.0},{"full_name":"Ta4C3Br2_ABC_HMX","name":"Ta4C3Br2","n":3,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.225,"d":11.512,"VBM_PBE":0.627,"CBM_PBE":0.627,"Eg_PBE":0.0,"VBM_PBE0":0.661,"CBM_PBE0":0.661,"Eg_PBE0":0.0,"IsGap":0,"e":-83.611,"e_rel":-0.098},{"full_name":"Ta4C3Br2_ABC_HX","name":"Ta4C3Br2","n":3,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.205,"d":11.603,"VBM_PBE":0.754,"CBM_PBE":0.754,"Eg_PBE":0.0,"VBM_PBE0":0.787,"CBM_PBE0":0.787,"Eg_PBE0":0.0,"IsGap":0,"e":-83.716,"e_rel":-0.204},{"full_name":"Ta4C3Br2_ABA_H","name":"Ta4C3Br2","n":3,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.132,"d":12.499,"VBM_PBE":0.47,"CBM_PBE":0.47,"Eg_PBE":0.0,"VBM_PBE0":0.438,"CBM_PBE0":0.438,"Eg_PBE0":0.0,"IsGap":0,"e":-80.649,"e_rel":2.863},{"full_name":"Ta4C3Br2_ABA_HMX","name":"Ta4C3Br2","n":3,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.136,"d":12.439,"VBM_PBE":0.488,"CBM_PBE":0.488,"Eg_PBE":0.0,"VBM_PBE0":0.441,"CBM_PBE0":0.441,"Eg_PBE0":0.0,"IsGap":0,"e":-81.042,"e_rel":2.471},{"full_name":"Ta4C3Br2_ABA_HX","name":"Ta4C3Br2","n":3,"M_label":"Ta","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.141,"d":12.38,"VBM_PBE":0.517,"CBM_PBE":0.517,"Eg_PBE":0.0,"VBM_PBE0":0.406,"CBM_PBE0":0.406,"Eg_PBE0":0.0,"IsGap":0,"e":-81.435,"e_rel":2.077},{"full_name":"Ti4C3Br2_ABC_HM","name":"Ti4C3Br2","n":3,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.213,"d":10.722,"VBM_PBE":0.12,"CBM_PBE":0.12,"Eg_PBE":0.0,"VBM_PBE0":0.348,"CBM_PBE0":0.348,"Eg_PBE0":0.0,"IsGap":0,"e":-71.007,"e_rel":0.0},{"full_name":"Ti4C3Br2_ABC_HMX","name":"Ti4C3Br2","n":3,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.197,"d":10.834,"VBM_PBE":-0.004,"CBM_PBE":-0.004,"Eg_PBE":0.0,"VBM_PBE0":0.099,"CBM_PBE0":0.099,"Eg_PBE0":0.0,"IsGap":0,"e":-70.743,"e_rel":0.265},{"full_name":"Ti4C3Br2_ABC_HX","name":"Ti4C3Br2","n":3,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.183,"d":10.93,"VBM_PBE":-0.108,"CBM_PBE":-0.108,"Eg_PBE":0.0,"VBM_PBE0":-0.129,"CBM_PBE0":-0.129,"Eg_PBE0":0.0,"IsGap":0,"e":-70.506,"e_rel":0.501},{"full_name":"Ti4C3Br2_ABA_H","name":"Ti4C3Br2","n":3,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.197,"d":11.429,"VBM_PBE":0.251,"CBM_PBE":0.251,"Eg_PBE":0.0,"VBM_PBE0":0.182,"CBM_PBE0":0.706,"Eg_PBE0":0.524,"IsGap":1,"e":-67.104,"e_rel":3.903},{"full_name":"Ti4C3Br2_ABA_HMX","name":"Ti4C3Br2","n":3,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.183,"d":11.534,"VBM_PBE":0.057,"CBM_PBE":0.057,"Eg_PBE":0.0,"VBM_PBE0":0.536,"CBM_PBE0":0.574,"Eg_PBE0":0.038,"IsGap":1,"e":-66.9,"e_rel":4.107},{"full_name":"Ti4C3Br2_ABA_HX","name":"Ti4C3Br2","n":3,"M_label":"Ti","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.166,"d":11.629,"VBM_PBE":-0.123,"CBM_PBE":-0.123,"Eg_PBE":0.0,"VBM_PBE0":-0.107,"CBM_PBE0":-0.107,"Eg_PBE0":0.0,"IsGap":0,"e":-66.667,"e_rel":4.34},{"full_name":"V4C3Br2_ABC_HM","name":"V4C3Br2","n":3,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.078,"d":10.524,"VBM_PBE":0.24,"CBM_PBE":0.24,"Eg_PBE":0.0,"VBM_PBE0":-0.113,"CBM_PBE0":-0.113,"Eg_PBE0":0.0,"IsGap":0,"e":-71.102,"e_rel":0.0},{"full_name":"V4C3Br2_ABC_HMX","name":"V4C3Br2","n":3,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.054,"d":10.647,"VBM_PBE":0.33,"CBM_PBE":0.33,"Eg_PBE":0.0,"VBM_PBE0":0.166,"CBM_PBE0":0.166,"Eg_PBE0":0.0,"IsGap":0,"e":-71.066,"e_rel":0.036},{"full_name":"V4C3Br2_ABC_HX","name":"V4C3Br2","n":3,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.036,"d":10.735,"VBM_PBE":0.427,"CBM_PBE":0.427,"Eg_PBE":0.0,"VBM_PBE0":0.405,"CBM_PBE0":0.405,"Eg_PBE0":0.0,"IsGap":0,"e":-71.043,"e_rel":0.059},{"full_name":"V4C3Br2_ABA_H","name":"V4C3Br2","n":3,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.012,"d":11.371,"VBM_PBE":0.513,"CBM_PBE":0.513,"Eg_PBE":0.0,"VBM_PBE0":0.071,"CBM_PBE0":0.071,"Eg_PBE0":0.0,"IsGap":0,"e":-68.372,"e_rel":2.73},{"full_name":"V4C3Br2_ABA_HMX","name":"V4C3Br2","n":3,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":2.996,"d":11.401,"VBM_PBE":0.537,"CBM_PBE":0.537,"Eg_PBE":0.0,"VBM_PBE0":0.432,"CBM_PBE0":0.432,"Eg_PBE0":0.0,"IsGap":0,"e":-68.569,"e_rel":2.533},{"full_name":"V4C3Br2_ABA_HX","name":"V4C3Br2","n":3,"M_label":"V","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.99,"d":11.387,"VBM_PBE":0.516,"CBM_PBE":0.516,"Eg_PBE":0.0,"VBM_PBE0":0.358,"CBM_PBE0":0.358,"Eg_PBE0":0.0,"IsGap":0,"e":-68.759,"e_rel":2.343},{"full_name":"W4C3Br2_ABC_HM","name":"W4C3Br2","n":3,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.244,"d":11.025,"VBM_PBE":0.507,"CBM_PBE":0.507,"Eg_PBE":0.0,"VBM_PBE0":0.468,"CBM_PBE0":0.468,"Eg_PBE0":0.0,"IsGap":0,"e":-81.147,"e_rel":0.0},{"full_name":"W4C3Br2_ABC_HMX","name":"W4C3Br2","n":3,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.205,"d":11.231,"VBM_PBE":0.475,"CBM_PBE":0.475,"Eg_PBE":0.0,"VBM_PBE0":0.351,"CBM_PBE0":0.351,"Eg_PBE0":0.0,"IsGap":0,"e":-81.001,"e_rel":0.147},{"full_name":"W4C3Br2_ABC_HX","name":"W4C3Br2","n":3,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.182,"d":11.349,"VBM_PBE":0.485,"CBM_PBE":0.485,"Eg_PBE":0.0,"VBM_PBE0":0.34,"CBM_PBE0":0.34,"Eg_PBE0":0.0,"IsGap":0,"e":-80.924,"e_rel":0.223},{"full_name":"W4C3Br2_ABA_H","name":"W4C3Br2","n":3,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.005,"d":12.524,"VBM_PBE":0.922,"CBM_PBE":0.922,"Eg_PBE":0.0,"VBM_PBE0":0.974,"CBM_PBE0":0.974,"Eg_PBE0":0.0,"IsGap":0,"e":-81.52,"e_rel":-0.373},{"full_name":"W4C3Br2_ABA_HMX","name":"W4C3Br2","n":3,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.011,"d":12.472,"VBM_PBE":1.138,"CBM_PBE":1.138,"Eg_PBE":0.0,"VBM_PBE0":1.211,"CBM_PBE0":1.211,"Eg_PBE0":0.0,"IsGap":0,"e":-81.606,"e_rel":-0.459},{"full_name":"W4C3Br2_ABA_HX","name":"W4C3Br2","n":3,"M_label":"W","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.014,"d":12.459,"VBM_PBE":1.294,"CBM_PBE":1.294,"Eg_PBE":0.0,"VBM_PBE0":1.447,"CBM_PBE0":1.447,"Eg_PBE0":0.0,"IsGap":0,"e":-81.624,"e_rel":-0.476},{"full_name":"Y4C3Br2_ABC_HM","name":"Y4C3Br2","n":3,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.686,"d":12.438,"VBM_PBE":-2.229,"CBM_PBE":-2.229,"Eg_PBE":0.0,"VBM_PBE0":-2.652,"CBM_PBE0":-2.652,"Eg_PBE0":0.0,"IsGap":0,"e":-62.976,"e_rel":0.0},{"full_name":"Y4C3Br2_ABC_HMX","name":"Y4C3Br2","n":3,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.672,"d":12.525,"VBM_PBE":-2.228,"CBM_PBE":-2.228,"Eg_PBE":0.0,"VBM_PBE0":-2.259,"CBM_PBE0":-2.259,"Eg_PBE0":0.0,"IsGap":0,"e":-62.732,"e_rel":0.243},{"full_name":"Y4C3Br2_ABC_HX","name":"Y4C3Br2","n":3,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.661,"d":12.595,"VBM_PBE":-2.255,"CBM_PBE":-2.255,"Eg_PBE":0.0,"VBM_PBE0":-2.141,"CBM_PBE0":-2.141,"Eg_PBE0":0.0,"IsGap":0,"e":-62.496,"e_rel":0.48},{"full_name":"Y4C3Br2_ABA_H","name":"Y4C3Br2","n":3,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.675,"d":12.813,"VBM_PBE":-1.485,"CBM_PBE":-1.485,"Eg_PBE":0.0,"VBM_PBE0":-2.066,"CBM_PBE0":-1.96,"Eg_PBE0":0.106,"IsGap":1,"e":-60.094,"e_rel":2.882},{"full_name":"Y4C3Br2_ABA_HMX","name":"Y4C3Br2","n":3,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.665,"d":12.857,"VBM_PBE":-1.486,"CBM_PBE":-1.486,"Eg_PBE":0.0,"VBM_PBE0":-2.17,"CBM_PBE0":-2.046,"Eg_PBE0":0.124,"IsGap":1,"e":-59.95,"e_rel":3.026},{"full_name":"Y4C3Br2_ABA_HX","name":"Y4C3Br2","n":3,"M_label":"Y","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.657,"d":12.911,"VBM_PBE":-1.495,"CBM_PBE":-1.495,"Eg_PBE":0.0,"VBM_PBE0":-2.336,"CBM_PBE0":-2.336,"Eg_PBE0":0.0,"IsGap":0,"e":-59.79,"e_rel":3.186},{"full_name":"Zr4C3Br2_ABC_HM","name":"Zr4C3Br2","n":3,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.441,"d":11.692,"VBM_PBE":-0.166,"CBM_PBE":-0.166,"Eg_PBE":0.0,"VBM_PBE0":0.026,"CBM_PBE0":0.026,"Eg_PBE0":0.0,"IsGap":0,"e":-74.574,"e_rel":0.0},{"full_name":"Zr4C3Br2_ABC_HMX","name":"Zr4C3Br2","n":3,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.423,"d":11.793,"VBM_PBE":-0.351,"CBM_PBE":-0.351,"Eg_PBE":0.0,"VBM_PBE0":-0.269,"CBM_PBE0":-0.269,"Eg_PBE0":0.0,"IsGap":0,"e":-74.401,"e_rel":0.173},{"full_name":"Zr4C3Br2_ABC_HX","name":"Zr4C3Br2","n":3,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.405,"d":11.887,"VBM_PBE":-0.515,"CBM_PBE":-0.515,"Eg_PBE":0.0,"VBM_PBE0":-0.488,"CBM_PBE0":-0.488,"Eg_PBE0":0.0,"IsGap":0,"e":-74.236,"e_rel":0.337},{"full_name":"Zr4C3Br2_ABA_H","name":"Zr4C3Br2","n":3,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.397,"d":12.521,"VBM_PBE":0.038,"CBM_PBE":0.038,"Eg_PBE":0.0,"VBM_PBE0":0.267,"CBM_PBE0":0.267,"Eg_PBE0":0.0,"IsGap":0,"e":-70.316,"e_rel":4.258},{"full_name":"Zr4C3Br2_ABA_HMX","name":"Zr4C3Br2","n":3,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.384,"d":12.574,"VBM_PBE":-0.253,"CBM_PBE":-0.253,"Eg_PBE":0.0,"VBM_PBE0":0.03,"CBM_PBE0":0.03,"Eg_PBE0":0.0,"IsGap":0,"e":-70.216,"e_rel":4.357},{"full_name":"Zr4C3Br2_ABA_HX","name":"Zr4C3Br2","n":3,"M_label":"Zr","X_label":"C","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.368,"d":12.644,"VBM_PBE":-0.502,"CBM_PBE":-0.502,"Eg_PBE":0.0,"VBM_PBE0":-0.419,"CBM_PBE0":-0.419,"Eg_PBE0":0.0,"IsGap":0,"e":-70.111,"e_rel":4.462},{"full_name":"Cr4N3Br2_ABC_HM","name":"Cr4N3Br2","n":3,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.108,"d":10.252,"VBM_PBE":0.181,"CBM_PBE":0.181,"Eg_PBE":0.0,"VBM_PBE0":0.39,"CBM_PBE0":0.39,"Eg_PBE0":0.0,"IsGap":0,"e":-69.168,"e_rel":0.0},{"full_name":"Cr4N3Br2_ABC_HMX","name":"Cr4N3Br2","n":3,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.067,"d":10.294,"VBM_PBE":0.141,"CBM_PBE":0.141,"Eg_PBE":0.0,"VBM_PBE0":0.117,"CBM_PBE0":0.117,"Eg_PBE0":0.0,"IsGap":0,"e":-68.725,"e_rel":0.443},{"full_name":"Cr4N3Br2_ABC_HX","name":"Cr4N3Br2","n":3,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.04,"d":10.667,"VBM_PBE":0.206,"CBM_PBE":0.206,"Eg_PBE":0.0,"VBM_PBE0":0.131,"CBM_PBE0":0.131,"Eg_PBE0":0.0,"IsGap":0,"e":-68.386,"e_rel":0.782},{"full_name":"Cr4N3Br2_ABA_H","name":"Cr4N3Br2","n":3,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":2.85,"d":11.374,"VBM_PBE":1.297,"CBM_PBE":1.297,"Eg_PBE":0.0,"VBM_PBE0":1.423,"CBM_PBE0":1.423,"Eg_PBE0":0.0,"IsGap":0,"e":-67.637,"e_rel":1.531},{"full_name":"Cr4N3Br2_ABA_HMX","name":"Cr4N3Br2","n":3,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":2.86,"d":11.4,"VBM_PBE":1.257,"CBM_PBE":1.257,"Eg_PBE":0.0,"VBM_PBE0":1.184,"CBM_PBE0":1.184,"Eg_PBE0":0.0,"IsGap":0,"e":-67.624,"e_rel":1.545},{"full_name":"Cr4N3Br2_ABA_HX","name":"Cr4N3Br2","n":3,"M_label":"Cr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.859,"d":11.395,"VBM_PBE":1.314,"CBM_PBE":1.314,"Eg_PBE":0.0,"VBM_PBE0":3.438,"CBM_PBE0":3.438,"Eg_PBE0":0.0,"IsGap":0,"e":-67.607,"e_rel":1.561},{"full_name":"Hf4N3Br2_ABC_HM","name":"Hf4N3Br2","n":3,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.328,"d":11.302,"VBM_PBE":1.001,"CBM_PBE":1.001,"Eg_PBE":0.0,"VBM_PBE0":1.149,"CBM_PBE0":1.149,"Eg_PBE0":0.0,"IsGap":0,"e":-81.387,"e_rel":0.0},{"full_name":"Hf4N3Br2_ABC_HMX","name":"Hf4N3Br2","n":3,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.299,"d":11.479,"VBM_PBE":0.937,"CBM_PBE":0.937,"Eg_PBE":0.0,"VBM_PBE0":1.077,"CBM_PBE0":1.077,"Eg_PBE0":0.0,"IsGap":0,"e":-81.47,"e_rel":-0.083},{"full_name":"Hf4N3Br2_ABC_HX","name":"Hf4N3Br2","n":3,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.268,"d":11.651,"VBM_PBE":0.818,"CBM_PBE":0.818,"Eg_PBE":0.0,"VBM_PBE0":1.002,"CBM_PBE0":1.002,"Eg_PBE0":0.0,"IsGap":0,"e":-81.555,"e_rel":-0.168},{"full_name":"Hf4N3Br2_ABA_H","name":"Hf4N3Br2","n":3,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.173,"d":12.682,"VBM_PBE":0.533,"CBM_PBE":0.533,"Eg_PBE":0.0,"VBM_PBE0":0.337,"CBM_PBE0":0.337,"Eg_PBE0":0.0,"IsGap":0,"e":-78.416,"e_rel":2.971},{"full_name":"Hf4N3Br2_ABA_HMX","name":"Hf4N3Br2","n":3,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.18,"d":12.643,"VBM_PBE":0.511,"CBM_PBE":0.511,"Eg_PBE":0.0,"VBM_PBE0":0.299,"CBM_PBE0":0.299,"Eg_PBE0":0.0,"IsGap":0,"e":-78.615,"e_rel":2.772},{"full_name":"Hf4N3Br2_ABA_HX","name":"Hf4N3Br2","n":3,"M_label":"Hf","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.186,"d":12.598,"VBM_PBE":0.466,"CBM_PBE":0.466,"Eg_PBE":0.0,"VBM_PBE0":0.242,"CBM_PBE0":0.242,"Eg_PBE0":0.0,"IsGap":0,"e":-78.81,"e_rel":2.577},{"full_name":"Mo4N3Br2_ABC_HM","name":"Mo4N3Br2","n":3,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.295,"d":10.545,"VBM_PBE":-0.608,"CBM_PBE":-0.608,"Eg_PBE":0.0,"VBM_PBE0":-0.425,"CBM_PBE0":-0.425,"Eg_PBE0":0.0,"IsGap":0,"e":-73.056,"e_rel":0.0},{"full_name":"Mo4N3Br2_ABC_HMX","name":"Mo4N3Br2","n":3,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.282,"d":10.659,"VBM_PBE":1.101,"CBM_PBE":1.101,"Eg_PBE":0.0,"VBM_PBE0":1.267,"CBM_PBE0":1.267,"Eg_PBE0":0.0,"IsGap":0,"e":-72.603,"e_rel":0.452},{"full_name":"Mo4N3Br2_ABC_HX","name":"Mo4N3Br2","n":3,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.264,"d":10.797,"VBM_PBE":0.897,"CBM_PBE":0.897,"Eg_PBE":0.0,"VBM_PBE0":0.6,"CBM_PBE0":0.6,"Eg_PBE0":0.0,"IsGap":0,"e":-72.089,"e_rel":0.967},{"full_name":"Mo4N3Br2_ABA_H","name":"Mo4N3Br2","n":3,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":2.99,"d":12.319,"VBM_PBE":1.517,"CBM_PBE":1.517,"Eg_PBE":0.0,"VBM_PBE0":1.401,"CBM_PBE0":1.401,"Eg_PBE0":0.0,"IsGap":0,"e":-72.729,"e_rel":0.326},{"full_name":"Mo4N3Br2_ABA_HMX","name":"Mo4N3Br2","n":3,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":2.99,"d":12.351,"VBM_PBE":1.388,"CBM_PBE":1.388,"Eg_PBE":0.0,"VBM_PBE0":1.272,"CBM_PBE0":1.272,"Eg_PBE0":0.0,"IsGap":0,"e":-72.522,"e_rel":0.533},{"full_name":"Mo4N3Br2_ABA_HX","name":"Mo4N3Br2","n":3,"M_label":"Mo","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.993,"d":12.387,"VBM_PBE":1.271,"CBM_PBE":1.271,"Eg_PBE":0.0,"VBM_PBE0":1.164,"CBM_PBE0":1.164,"Eg_PBE0":0.0,"IsGap":0,"e":-72.268,"e_rel":0.787},{"full_name":"Nb4N3Br2_ABC_HM","name":"Nb4N3Br2","n":3,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.301,"d":11.035,"VBM_PBE":0.251,"CBM_PBE":0.251,"Eg_PBE":0.0,"VBM_PBE0":0.215,"CBM_PBE0":0.215,"Eg_PBE0":0.0,"IsGap":0,"e":-75.67,"e_rel":0.0},{"full_name":"Nb4N3Br2_ABC_HMX","name":"Nb4N3Br2","n":3,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.249,"d":11.294,"VBM_PBE":0.272,"CBM_PBE":0.272,"Eg_PBE":0.0,"VBM_PBE0":0.397,"CBM_PBE0":0.397,"Eg_PBE0":0.0,"IsGap":0,"e":-75.456,"e_rel":0.214},{"full_name":"Nb4N3Br2_ABC_HX","name":"Nb4N3Br2","n":3,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.211,"d":11.478,"VBM_PBE":0.467,"CBM_PBE":0.467,"Eg_PBE":0.0,"VBM_PBE0":0.474,"CBM_PBE0":0.474,"Eg_PBE0":0.0,"IsGap":0,"e":-75.434,"e_rel":0.235},{"full_name":"Nb4N3Br2_ABA_H","name":"Nb4N3Br2","n":3,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.061,"d":12.627,"VBM_PBE":0.85,"CBM_PBE":0.85,"Eg_PBE":0.0,"VBM_PBE0":0.696,"CBM_PBE0":0.696,"Eg_PBE0":0.0,"IsGap":0,"e":-75.275,"e_rel":0.394},{"full_name":"Nb4N3Br2_ABA_HMX","name":"Nb4N3Br2","n":3,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.068,"d":12.596,"VBM_PBE":1.097,"CBM_PBE":1.097,"Eg_PBE":0.0,"VBM_PBE0":1.032,"CBM_PBE0":1.032,"Eg_PBE0":0.0,"IsGap":0,"e":-75.313,"e_rel":0.357},{"full_name":"Nb4N3Br2_ABA_HX","name":"Nb4N3Br2","n":3,"M_label":"Nb","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.076,"d":12.533,"VBM_PBE":1.336,"CBM_PBE":1.336,"Eg_PBE":0.0,"VBM_PBE0":1.464,"CBM_PBE0":1.464,"Eg_PBE0":0.0,"IsGap":0,"e":-75.338,"e_rel":0.332},{"full_name":"Sc4N3Br2_ABC_HM","name":"Sc4N3Br2","n":3,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.319,"d":11.264,"VBM_PBE":-0.197,"CBM_PBE":-0.197,"Eg_PBE":0.0,"VBM_PBE0":0.134,"CBM_PBE0":0.134,"Eg_PBE0":0.0,"IsGap":0,"e":-69.688,"e_rel":0.0},{"full_name":"Sc4N3Br2_ABC_HMX","name":"Sc4N3Br2","n":3,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.305,"d":11.368,"VBM_PBE":-0.357,"CBM_PBE":-0.357,"Eg_PBE":0.0,"VBM_PBE0":-0.056,"CBM_PBE0":-0.056,"Eg_PBE0":0.0,"IsGap":0,"e":-69.4,"e_rel":0.288},{"full_name":"Sc4N3Br2_ABC_HX","name":"Sc4N3Br2","n":3,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.292,"d":11.463,"VBM_PBE":-0.464,"CBM_PBE":-0.464,"Eg_PBE":0.0,"VBM_PBE0":-0.186,"CBM_PBE0":-0.186,"Eg_PBE0":0.0,"IsGap":0,"e":-69.104,"e_rel":0.584},{"full_name":"Sc4N3Br2_ABA_H","name":"Sc4N3Br2","n":3,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.273,"d":12.016,"VBM_PBE":-0.202,"CBM_PBE":-0.202,"Eg_PBE":0.0,"VBM_PBE0":0.506,"CBM_PBE0":0.506,"Eg_PBE0":0.0,"IsGap":0,"e":-66.511,"e_rel":3.177},{"full_name":"Sc4N3Br2_ABA_HMX","name":"Sc4N3Br2","n":3,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.26,"d":12.095,"VBM_PBE":-0.286,"CBM_PBE":-0.286,"Eg_PBE":0.0,"VBM_PBE0":0.362,"CBM_PBE0":0.362,"Eg_PBE0":0.0,"IsGap":0,"e":-66.238,"e_rel":3.45},{"full_name":"Sc4N3Br2_ABA_HX","name":"Sc4N3Br2","n":3,"M_label":"Sc","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.244,"d":12.178,"VBM_PBE":-0.366,"CBM_PBE":-0.366,"Eg_PBE":0.0,"VBM_PBE0":0.227,"CBM_PBE0":0.227,"Eg_PBE0":0.0,"IsGap":0,"e":-65.966,"e_rel":3.721},{"full_name":"Ta4N3Br2_ABC_HM","name":"Ta4N3Br2","n":3,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.197,"d":11.362,"VBM_PBE":1.222,"CBM_PBE":1.222,"Eg_PBE":0.0,"VBM_PBE0":1.243,"CBM_PBE0":1.243,"Eg_PBE0":0.0,"IsGap":0,"e":-81.568,"e_rel":0.0},{"full_name":"Ta4N3Br2_ABC_HMX","name":"Ta4N3Br2","n":3,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.204,"d":11.336,"VBM_PBE":1.242,"CBM_PBE":1.242,"Eg_PBE":0.0,"VBM_PBE0":1.319,"CBM_PBE0":1.319,"Eg_PBE0":0.0,"IsGap":0,"e":-81.667,"e_rel":-0.099},{"full_name":"Ta4N3Br2_ABC_HX","name":"Ta4N3Br2","n":3,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.164,"d":11.576,"VBM_PBE":1.321,"CBM_PBE":1.321,"Eg_PBE":0.0,"VBM_PBE0":1.356,"CBM_PBE0":1.356,"Eg_PBE0":0.0,"IsGap":0,"e":-81.69,"e_rel":-0.122},{"full_name":"Ta4N3Br2_ABA_H","name":"Ta4N3Br2","n":3,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.028,"d":12.72,"VBM_PBE":1.29,"CBM_PBE":1.29,"Eg_PBE":0.0,"VBM_PBE0":1.067,"CBM_PBE0":1.067,"Eg_PBE0":0.0,"IsGap":0,"e":-82.02,"e_rel":-0.453},{"full_name":"Ta4N3Br2_ABA_HMX","name":"Ta4N3Br2","n":3,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.036,"d":12.667,"VBM_PBE":1.514,"CBM_PBE":1.514,"Eg_PBE":0.0,"VBM_PBE0":1.425,"CBM_PBE0":1.425,"Eg_PBE0":0.0,"IsGap":0,"e":-82.109,"e_rel":-0.542},{"full_name":"Ta4N3Br2_ABA_HX","name":"Ta4N3Br2","n":3,"M_label":"Ta","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.045,"d":12.609,"VBM_PBE":1.722,"CBM_PBE":1.722,"Eg_PBE":0.0,"VBM_PBE0":1.775,"CBM_PBE0":1.775,"Eg_PBE0":0.0,"IsGap":0,"e":-82.158,"e_rel":-0.591},{"full_name":"Ti4N3Br2_ABC_HM","name":"Ti4N3Br2","n":3,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.159,"d":10.612,"VBM_PBE":0.748,"CBM_PBE":0.748,"Eg_PBE":0.0,"VBM_PBE0":0.846,"CBM_PBE0":0.846,"Eg_PBE0":0.0,"IsGap":0,"e":-72.753,"e_rel":0.0},{"full_name":"Ti4N3Br2_ABC_HMX","name":"Ti4N3Br2","n":3,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.139,"d":10.722,"VBM_PBE":0.746,"CBM_PBE":0.746,"Eg_PBE":0.0,"VBM_PBE0":0.864,"CBM_PBE0":0.864,"Eg_PBE0":0.0,"IsGap":0,"e":-72.671,"e_rel":0.082},{"full_name":"Ti4N3Br2_ABC_HX","name":"Ti4N3Br2","n":3,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.109,"d":10.893,"VBM_PBE":0.794,"CBM_PBE":0.794,"Eg_PBE":0.0,"VBM_PBE0":0.913,"CBM_PBE0":0.913,"Eg_PBE0":0.0,"IsGap":0,"e":-72.593,"e_rel":0.16},{"full_name":"Ti4N3Br2_ABA_H","name":"Ti4N3Br2","n":3,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.056,"d":11.672,"VBM_PBE":0.828,"CBM_PBE":0.828,"Eg_PBE":0.0,"VBM_PBE0":0.65,"CBM_PBE0":0.65,"Eg_PBE0":0.0,"IsGap":0,"e":-69.873,"e_rel":2.88},{"full_name":"Ti4N3Br2_ABA_HMX","name":"Ti4N3Br2","n":3,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.052,"d":11.669,"VBM_PBE":0.739,"CBM_PBE":0.739,"Eg_PBE":0.0,"VBM_PBE0":0.75,"CBM_PBE0":0.75,"Eg_PBE0":0.0,"IsGap":0,"e":-69.973,"e_rel":2.78},{"full_name":"Ti4N3Br2_ABA_HX","name":"Ti4N3Br2","n":3,"M_label":"Ti","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.051,"d":11.663,"VBM_PBE":0.647,"CBM_PBE":0.647,"Eg_PBE":0.0,"VBM_PBE0":0.753,"CBM_PBE0":0.753,"Eg_PBE0":0.0,"IsGap":0,"e":-70.073,"e_rel":2.68},{"full_name":"V4N3Br2_ABC_HM","name":"V4N3Br2","n":3,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.098,"d":10.206,"VBM_PBE":0.286,"CBM_PBE":0.286,"Eg_PBE":0.0,"VBM_PBE0":-1.239,"CBM_PBE0":-1.239,"Eg_PBE0":0.0,"IsGap":0,"e":-71.732,"e_rel":0.0},{"full_name":"V4N3Br2_ABC_HMX","name":"V4N3Br2","n":3,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.064,"d":10.437,"VBM_PBE":0.365,"CBM_PBE":0.365,"Eg_PBE":0.0,"VBM_PBE0":-0.308,"CBM_PBE0":-0.308,"Eg_PBE0":0.0,"IsGap":0,"e":-71.421,"e_rel":0.31},{"full_name":"V4N3Br2_ABC_HX","name":"V4N3Br2","n":3,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.025,"d":10.62,"VBM_PBE":0.503,"CBM_PBE":0.503,"Eg_PBE":0.0,"VBM_PBE0":0.509,"CBM_PBE0":0.509,"Eg_PBE0":0.0,"IsGap":0,"e":-71.176,"e_rel":0.556},{"full_name":"V4N3Br2_ABA_H","name":"V4N3Br2","n":3,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":2.901,"d":11.512,"VBM_PBE":1.389,"CBM_PBE":1.389,"Eg_PBE":0.0,"VBM_PBE0":1.304,"CBM_PBE0":1.304,"Eg_PBE0":0.0,"IsGap":0,"e":-70.423,"e_rel":1.309},{"full_name":"V4N3Br2_ABA_HMX","name":"V4N3Br2","n":3,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":2.901,"d":11.494,"VBM_PBE":1.462,"CBM_PBE":1.462,"Eg_PBE":0.0,"VBM_PBE0":1.333,"CBM_PBE0":1.333,"Eg_PBE0":0.0,"IsGap":0,"e":-70.539,"e_rel":1.193},{"full_name":"V4N3Br2_ABA_HX","name":"V4N3Br2","n":3,"M_label":"V","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.906,"d":11.461,"VBM_PBE":1.604,"CBM_PBE":1.604,"Eg_PBE":0.0,"VBM_PBE0":1.499,"CBM_PBE0":1.499,"Eg_PBE0":0.0,"IsGap":0,"e":-70.649,"e_rel":1.082},{"full_name":"W4N3Br2_ABC_HM","name":"W4N3Br2","n":3,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":2.938,"d":12.757,"VBM_PBE":1.54,"CBM_PBE":1.54,"Eg_PBE":0.0,"VBM_PBE0":1.363,"CBM_PBE0":1.363,"Eg_PBE0":0.0,"IsGap":0,"e":-77.227,"e_rel":0.0},{"full_name":"W4N3Br2_ABC_HMX","name":"W4N3Br2","n":3,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":2.931,"d":12.876,"VBM_PBE":1.558,"CBM_PBE":1.558,"Eg_PBE":0.0,"VBM_PBE0":1.392,"CBM_PBE0":1.392,"Eg_PBE0":0.0,"IsGap":0,"e":-77.055,"e_rel":0.172},{"full_name":"W4N3Br2_ABC_HX","name":"W4N3Br2","n":3,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":2.929,"d":12.916,"VBM_PBE":1.586,"CBM_PBE":1.586,"Eg_PBE":0.0,"VBM_PBE0":1.439,"CBM_PBE0":1.439,"Eg_PBE0":0.0,"IsGap":0,"e":-76.834,"e_rel":0.393},{"full_name":"W4N3Br2_ABA_H","name":"W4N3Br2","n":3,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":2.982,"d":12.463,"VBM_PBE":1.657,"CBM_PBE":1.657,"Eg_PBE":0.0,"VBM_PBE0":1.572,"CBM_PBE0":1.572,"Eg_PBE0":0.0,"IsGap":0,"e":-79.203,"e_rel":-1.975},{"full_name":"W4N3Br2_ABA_HMX","name":"W4N3Br2","n":3,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":2.984,"d":12.504,"VBM_PBE":1.467,"CBM_PBE":1.467,"Eg_PBE":0.0,"VBM_PBE0":1.358,"CBM_PBE0":1.358,"Eg_PBE0":0.0,"IsGap":0,"e":-79.006,"e_rel":-1.779},{"full_name":"W4N3Br2_ABA_HX","name":"W4N3Br2","n":3,"M_label":"W","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":2.987,"d":12.521,"VBM_PBE":1.288,"CBM_PBE":1.288,"Eg_PBE":0.0,"VBM_PBE0":1.154,"CBM_PBE0":1.154,"Eg_PBE0":0.0,"IsGap":0,"e":-78.751,"e_rel":-1.524},{"full_name":"Y4N3Br2_ABC_HM","name":"Y4N3Br2","n":3,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.569,"d":12.163,"VBM_PBE":-0.484,"CBM_PBE":-0.484,"Eg_PBE":0.0,"VBM_PBE0":-0.241,"CBM_PBE0":-0.241,"Eg_PBE0":0.0,"IsGap":0,"e":-69.634,"e_rel":0.0},{"full_name":"Y4N3Br2_ABC_HMX","name":"Y4N3Br2","n":3,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.552,"d":12.279,"VBM_PBE":-0.656,"CBM_PBE":-0.656,"Eg_PBE":0.0,"VBM_PBE0":-0.443,"CBM_PBE0":-0.443,"Eg_PBE0":0.0,"IsGap":0,"e":-69.402,"e_rel":0.231},{"full_name":"Y4N3Br2_ABC_HX","name":"Y4N3Br2","n":3,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.538,"d":12.386,"VBM_PBE":-0.759,"CBM_PBE":-0.759,"Eg_PBE":0.0,"VBM_PBE0":-0.558,"CBM_PBE0":-0.558,"Eg_PBE0":0.0,"IsGap":0,"e":-69.171,"e_rel":0.462},{"full_name":"Y4N3Br2_ABA_H","name":"Y4N3Br2","n":3,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.502,"d":12.971,"VBM_PBE":-0.41,"CBM_PBE":-0.41,"Eg_PBE":0.0,"VBM_PBE0":0.099,"CBM_PBE0":0.099,"Eg_PBE0":0.0,"IsGap":0,"e":-66.521,"e_rel":3.112},{"full_name":"Y4N3Br2_ABA_HMX","name":"Y4N3Br2","n":3,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.486,"d":13.047,"VBM_PBE":-0.506,"CBM_PBE":-0.506,"Eg_PBE":0.0,"VBM_PBE0":-0.03,"CBM_PBE0":-0.03,"Eg_PBE0":0.0,"IsGap":0,"e":-66.337,"e_rel":3.296},{"full_name":"Y4N3Br2_ABA_HX","name":"Y4N3Br2","n":3,"M_label":"Y","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.471,"d":13.104,"VBM_PBE":-0.592,"CBM_PBE":-0.592,"Eg_PBE":0.0,"VBM_PBE0":-0.161,"CBM_PBE0":-0.161,"Eg_PBE0":0.0,"IsGap":0,"e":-66.16,"e_rel":3.473},{"full_name":"Zr4N3Br2_ABC_HM","name":"Zr4N3Br2","n":3,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HM","a":3.381,"d":11.474,"VBM_PBE":0.416,"CBM_PBE":0.416,"Eg_PBE":0.0,"VBM_PBE0":0.558,"CBM_PBE0":0.558,"Eg_PBE0":0.0,"IsGap":0,"e":-76.002,"e_rel":0.0},{"full_name":"Zr4N3Br2_ABC_HMX","name":"Zr4N3Br2","n":3,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HMX","a":3.362,"d":11.574,"VBM_PBE":0.391,"CBM_PBE":0.391,"Eg_PBE":0.0,"VBM_PBE0":0.486,"CBM_PBE0":0.486,"Eg_PBE0":0.0,"IsGap":0,"e":-76.029,"e_rel":-0.027},{"full_name":"Zr4N3Br2_ABC_HX","name":"Zr4N3Br2","n":3,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABC","hollow_label":"HX","a":3.322,"d":11.817,"VBM_PBE":0.364,"CBM_PBE":0.364,"Eg_PBE":0.0,"VBM_PBE0":0.482,"CBM_PBE0":0.482,"Eg_PBE0":0.0,"IsGap":0,"e":-76.05,"e_rel":-0.047},{"full_name":"Zr4N3Br2_ABA_H","name":"Zr4N3Br2","n":3,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"H","a":3.23,"d":12.778,"VBM_PBE":0.186,"CBM_PBE":0.186,"Eg_PBE":0.0,"VBM_PBE0":-0.032,"CBM_PBE0":-0.032,"Eg_PBE0":0.0,"IsGap":0,"e":-73.102,"e_rel":2.9},{"full_name":"Zr4N3Br2_ABA_HMX","name":"Zr4N3Br2","n":3,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HMX","a":3.234,"d":12.741,"VBM_PBE":0.175,"CBM_PBE":0.175,"Eg_PBE":0.0,"VBM_PBE0":-0.011,"CBM_PBE0":-0.011,"Eg_PBE0":0.0,"IsGap":0,"e":-73.252,"e_rel":2.75},{"full_name":"Zr4N3Br2_ABA_HX","name":"Zr4N3Br2","n":3,"M_label":"Zr","X_label":"N","T_label":"Br","stack_label":"ABA","hollow_label":"HX","a":3.24,"d":12.691,"VBM_PBE":0.131,"CBM_PBE":0.131,"Eg_PBE":0.0,"VBM_PBE0":-0.066,"CBM_PBE0":-0.066,"Eg_PBE0":0.0,"IsGap":0,"e":-73.409,"e_rel":2.593},{"full_name":"Cr4C3Cl2_ABC_HM","name":"Cr4C3Cl2","n":3,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.083,"d":9.799,"VBM_PBE":-0.995,"CBM_PBE":-0.995,"Eg_PBE":0.0,"VBM_PBE0":-0.897,"CBM_PBE0":-0.897,"Eg_PBE0":0.0,"IsGap":0,"e":-71.376,"e_rel":0.0},{"full_name":"Cr4C3Cl2_ABC_HMX","name":"Cr4C3Cl2","n":3,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.062,"d":9.932,"VBM_PBE":-0.954,"CBM_PBE":-0.954,"Eg_PBE":0.0,"VBM_PBE0":-1.108,"CBM_PBE0":-0.924,"Eg_PBE0":0.184,"IsGap":1,"e":-70.961,"e_rel":0.414},{"full_name":"Cr4C3Cl2_ABC_HX","name":"Cr4C3Cl2","n":3,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.983,"d":10.143,"VBM_PBE":-0.518,"CBM_PBE":-0.518,"Eg_PBE":0.0,"VBM_PBE0":-0.681,"CBM_PBE0":-0.681,"Eg_PBE0":0.0,"IsGap":0,"e":-70.511,"e_rel":0.864},{"full_name":"Cr4C3Cl2_ABA_H","name":"Cr4C3Cl2","n":3,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.837,"d":11.02,"VBM_PBE":0.338,"CBM_PBE":0.338,"Eg_PBE":0.0,"VBM_PBE0":0.073,"CBM_PBE0":0.073,"Eg_PBE0":0.0,"IsGap":0,"e":-70.22,"e_rel":1.156},{"full_name":"Cr4C3Cl2_ABA_HMX","name":"Cr4C3Cl2","n":3,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.826,"d":11.059,"VBM_PBE":0.489,"CBM_PBE":0.489,"Eg_PBE":0.0,"VBM_PBE0":0.017,"CBM_PBE0":0.017,"Eg_PBE0":0.0,"IsGap":0,"e":-70.237,"e_rel":1.138},{"full_name":"Cr4C3Cl2_ABA_HX","name":"Cr4C3Cl2","n":3,"M_label":"Cr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.819,"d":11.077,"VBM_PBE":0.618,"CBM_PBE":0.618,"Eg_PBE":0.0,"VBM_PBE0":-0.003,"CBM_PBE0":-0.003,"Eg_PBE0":0.0,"IsGap":0,"e":-70.258,"e_rel":1.118},{"full_name":"Hf4C3Cl2_ABC_HM","name":"Hf4C3Cl2","n":3,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.358,"d":11.221,"VBM_PBE":0.126,"CBM_PBE":0.126,"Eg_PBE":0.0,"VBM_PBE0":0.374,"CBM_PBE0":0.374,"Eg_PBE0":0.0,"IsGap":0,"e":-82.354,"e_rel":0.0},{"full_name":"Hf4C3Cl2_ABC_HMX","name":"Hf4C3Cl2","n":3,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.336,"d":11.366,"VBM_PBE":-0.143,"CBM_PBE":-0.143,"Eg_PBE":0.0,"VBM_PBE0":-0.005,"CBM_PBE0":-0.005,"Eg_PBE0":0.0,"IsGap":0,"e":-82.125,"e_rel":0.229},{"full_name":"Hf4C3Cl2_ABC_HX","name":"Hf4C3Cl2","n":3,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.316,"d":11.49,"VBM_PBE":-0.413,"CBM_PBE":-0.413,"Eg_PBE":0.0,"VBM_PBE0":-0.424,"CBM_PBE0":-0.424,"Eg_PBE0":0.0,"IsGap":0,"e":-81.903,"e_rel":0.451},{"full_name":"Hf4C3Cl2_ABA_H","name":"Hf4C3Cl2","n":3,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.315,"d":12.043,"VBM_PBE":0.259,"CBM_PBE":0.259,"Eg_PBE":0.0,"VBM_PBE0":0.559,"CBM_PBE0":0.559,"Eg_PBE0":0.0,"IsGap":0,"e":-77.994,"e_rel":4.36},{"full_name":"Hf4C3Cl2_ABA_HMX","name":"Hf4C3Cl2","n":3,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.298,"d":12.137,"VBM_PBE":-0.183,"CBM_PBE":-0.183,"Eg_PBE":0.0,"VBM_PBE0":-0.066,"CBM_PBE0":-0.066,"Eg_PBE0":0.0,"IsGap":0,"e":-77.82,"e_rel":4.533},{"full_name":"Hf4C3Cl2_ABA_HX","name":"Hf4C3Cl2","n":3,"M_label":"Hf","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.279,"d":12.219,"VBM_PBE":-0.544,"CBM_PBE":-0.544,"Eg_PBE":0.0,"VBM_PBE0":-0.582,"CBM_PBE0":-0.582,"Eg_PBE0":0.0,"IsGap":0,"e":-77.659,"e_rel":4.695},{"full_name":"Mo4C3Cl2_ABC_HM","name":"Mo4C3Cl2","n":3,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.198,"d":10.761,"VBM_PBE":-0.327,"CBM_PBE":-0.327,"Eg_PBE":0.0,"VBM_PBE0":-0.379,"CBM_PBE0":-0.379,"Eg_PBE0":0.0,"IsGap":0,"e":-75.882,"e_rel":0.0},{"full_name":"Mo4C3Cl2_ABC_HMX","name":"Mo4C3Cl2","n":3,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.172,"d":10.906,"VBM_PBE":-0.245,"CBM_PBE":-0.245,"Eg_PBE":0.0,"VBM_PBE0":-0.38,"CBM_PBE0":-0.38,"Eg_PBE0":0.0,"IsGap":0,"e":-75.763,"e_rel":0.118},{"full_name":"Mo4C3Cl2_ABC_HX","name":"Mo4C3Cl2","n":3,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.137,"d":11.033,"VBM_PBE":-0.01,"CBM_PBE":-0.01,"Eg_PBE":0.0,"VBM_PBE0":-0.194,"CBM_PBE0":-0.194,"Eg_PBE0":0.0,"IsGap":0,"e":-75.716,"e_rel":0.166},{"full_name":"Mo4C3Cl2_ABA_H","name":"Mo4C3Cl2","n":3,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.977,"d":12.086,"VBM_PBE":0.567,"CBM_PBE":0.567,"Eg_PBE":0.0,"VBM_PBE0":0.473,"CBM_PBE0":0.473,"Eg_PBE0":0.0,"IsGap":0,"e":-76.014,"e_rel":-0.132},{"full_name":"Mo4C3Cl2_ABA_HMX","name":"Mo4C3Cl2","n":3,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.983,"d":12.05,"VBM_PBE":0.844,"CBM_PBE":0.844,"Eg_PBE":0.0,"VBM_PBE0":0.801,"CBM_PBE0":0.801,"Eg_PBE0":0.0,"IsGap":0,"e":-76.022,"e_rel":-0.141},{"full_name":"Mo4C3Cl2_ABA_HX","name":"Mo4C3Cl2","n":3,"M_label":"Mo","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.988,"d":12.039,"VBM_PBE":1.015,"CBM_PBE":1.015,"Eg_PBE":0.0,"VBM_PBE0":1.009,"CBM_PBE0":1.009,"Eg_PBE0":0.0,"IsGap":0,"e":-75.94,"e_rel":-0.058},{"full_name":"Nb4C3Cl2_ABC_HM","name":"Nb4C3Cl2","n":3,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.235,"d":11.165,"VBM_PBE":-0.307,"CBM_PBE":-0.307,"Eg_PBE":0.0,"VBM_PBE0":-0.306,"CBM_PBE0":-0.306,"Eg_PBE0":0.0,"IsGap":0,"e":-78.104,"e_rel":0.0},{"full_name":"Nb4C3Cl2_ABC_HMX","name":"Nb4C3Cl2","n":3,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.213,"d":11.278,"VBM_PBE":-0.292,"CBM_PBE":-0.292,"Eg_PBE":0.0,"VBM_PBE0":-0.253,"CBM_PBE0":-0.253,"Eg_PBE0":0.0,"IsGap":0,"e":-78.154,"e_rel":-0.05},{"full_name":"Nb4C3Cl2_ABC_HX","name":"Nb4C3Cl2","n":3,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.193,"d":11.357,"VBM_PBE":-0.079,"CBM_PBE":-0.079,"Eg_PBE":0.0,"VBM_PBE0":-0.003,"CBM_PBE0":-0.003,"Eg_PBE0":0.0,"IsGap":0,"e":-78.293,"e_rel":-0.189},{"full_name":"Nb4C3Cl2_ABA_H","name":"Nb4C3Cl2","n":3,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.116,"d":12.224,"VBM_PBE":-0.363,"CBM_PBE":-0.363,"Eg_PBE":0.0,"VBM_PBE0":-0.349,"CBM_PBE0":-0.349,"Eg_PBE0":0.0,"IsGap":0,"e":-75.446,"e_rel":2.658},{"full_name":"Nb4C3Cl2_ABA_HMX","name":"Nb4C3Cl2","n":3,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.12,"d":12.164,"VBM_PBE":-0.326,"CBM_PBE":-0.326,"Eg_PBE":0.0,"VBM_PBE0":-0.355,"CBM_PBE0":-0.355,"Eg_PBE0":0.0,"IsGap":0,"e":-75.788,"e_rel":2.316},{"full_name":"Nb4C3Cl2_ABA_HX","name":"Nb4C3Cl2","n":3,"M_label":"Nb","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.121,"d":12.112,"VBM_PBE":-0.279,"CBM_PBE":-0.279,"Eg_PBE":0.0,"VBM_PBE0":-0.379,"CBM_PBE0":-0.379,"Eg_PBE0":0.0,"IsGap":0,"e":-76.175,"e_rel":1.929},{"full_name":"Sc4C3Cl2_ABC_HM","name":"Sc4C3Cl2","n":3,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.381,"d":11.241,"VBM_PBE":-2.407,"CBM_PBE":-2.407,"Eg_PBE":0.0,"VBM_PBE0":-2.812,"CBM_PBE0":-2.812,"Eg_PBE0":0.0,"IsGap":0,"e":-64.773,"e_rel":0.0},{"full_name":"Sc4C3Cl2_ABC_HMX","name":"Sc4C3Cl2","n":3,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.366,"d":11.349,"VBM_PBE":-2.391,"CBM_PBE":-2.391,"Eg_PBE":0.0,"VBM_PBE0":-2.431,"CBM_PBE0":-2.431,"Eg_PBE0":0.0,"IsGap":0,"e":-64.428,"e_rel":0.345},{"full_name":"Sc4C3Cl2_ABC_HX","name":"Sc4C3Cl2","n":3,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.355,"d":11.472,"VBM_PBE":-2.429,"CBM_PBE":-2.429,"Eg_PBE":0.0,"VBM_PBE0":-2.237,"CBM_PBE0":-2.237,"Eg_PBE0":0.0,"IsGap":0,"e":-64.071,"e_rel":0.702},{"full_name":"Sc4C3Cl2_ABA_H","name":"Sc4C3Cl2","n":3,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.417,"d":11.417,"VBM_PBE":-1.592,"CBM_PBE":-1.296,"Eg_PBE":0.296,"VBM_PBE0":-2.33,"CBM_PBE0":-0.59,"Eg_PBE0":1.74,"IsGap":1,"e":-62.072,"e_rel":2.701},{"full_name":"Sc4C3Cl2_ABA_HMX","name":"Sc4C3Cl2","n":3,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.409,"d":11.498,"VBM_PBE":-1.612,"CBM_PBE":-1.424,"Eg_PBE":0.188,"VBM_PBE0":-2.29,"CBM_PBE0":-0.71,"Eg_PBE0":1.58,"IsGap":1,"e":-61.824,"e_rel":2.949},{"full_name":"Sc4C3Cl2_ABA_HX","name":"Sc4C3Cl2","n":3,"M_label":"Sc","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.395,"d":11.576,"VBM_PBE":-1.686,"CBM_PBE":-1.424,"Eg_PBE":0.262,"VBM_PBE0":-2.551,"CBM_PBE0":-0.712,"Eg_PBE0":1.839,"IsGap":1,"e":-61.57,"e_rel":3.202},{"full_name":"Ta4C3Cl2_ABC_HM","name":"Ta4C3Cl2","n":3,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.213,"d":11.13,"VBM_PBE":0.313,"CBM_PBE":0.313,"Eg_PBE":0.0,"VBM_PBE0":0.354,"CBM_PBE0":0.354,"Eg_PBE0":0.0,"IsGap":0,"e":-85.3,"e_rel":0.0},{"full_name":"Ta4C3Cl2_ABC_HMX","name":"Ta4C3Cl2","n":3,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.189,"d":11.261,"VBM_PBE":0.292,"CBM_PBE":0.292,"Eg_PBE":0.0,"VBM_PBE0":0.345,"CBM_PBE0":0.345,"Eg_PBE0":0.0,"IsGap":0,"e":-85.399,"e_rel":-0.1},{"full_name":"Ta4C3Cl2_ABC_HX","name":"Ta4C3Cl2","n":3,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.163,"d":11.362,"VBM_PBE":0.527,"CBM_PBE":0.527,"Eg_PBE":0.0,"VBM_PBE0":0.486,"CBM_PBE0":0.486,"Eg_PBE0":0.0,"IsGap":0,"e":-85.575,"e_rel":-0.276},{"full_name":"Ta4C3Cl2_ABA_H","name":"Ta4C3Cl2","n":3,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.093,"d":12.214,"VBM_PBE":0.117,"CBM_PBE":0.117,"Eg_PBE":0.0,"VBM_PBE0":0.067,"CBM_PBE0":0.067,"Eg_PBE0":0.0,"IsGap":0,"e":-82.789,"e_rel":2.51},{"full_name":"Ta4C3Cl2_ABA_HMX","name":"Ta4C3Cl2","n":3,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.096,"d":12.158,"VBM_PBE":0.095,"CBM_PBE":0.095,"Eg_PBE":0.0,"VBM_PBE0":0.057,"CBM_PBE0":0.057,"Eg_PBE0":0.0,"IsGap":0,"e":-83.215,"e_rel":2.085},{"full_name":"Ta4C3Cl2_ABA_HX","name":"Ta4C3Cl2","n":3,"M_label":"Ta","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.099,"d":12.101,"VBM_PBE":0.096,"CBM_PBE":0.096,"Eg_PBE":0.0,"VBM_PBE0":-0.02,"CBM_PBE0":-0.02,"Eg_PBE0":0.0,"IsGap":0,"e":-83.64,"e_rel":1.66},{"full_name":"Ti4C3Cl2_ABC_HM","name":"Ti4C3Cl2","n":3,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.164,"d":10.483,"VBM_PBE":-0.297,"CBM_PBE":-0.297,"Eg_PBE":0.0,"VBM_PBE0":-0.024,"CBM_PBE0":-0.024,"Eg_PBE0":0.0,"IsGap":0,"e":-72.994,"e_rel":0.0},{"full_name":"Ti4C3Cl2_ABC_HMX","name":"Ti4C3Cl2","n":3,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.147,"d":10.611,"VBM_PBE":-0.462,"CBM_PBE":-0.462,"Eg_PBE":0.0,"VBM_PBE0":-0.322,"CBM_PBE0":-0.322,"Eg_PBE0":0.0,"IsGap":0,"e":-72.709,"e_rel":0.285},{"full_name":"Ti4C3Cl2_ABC_HX","name":"Ti4C3Cl2","n":3,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.129,"d":10.717,"VBM_PBE":-0.588,"CBM_PBE":-0.588,"Eg_PBE":0.0,"VBM_PBE0":-0.65,"CBM_PBE0":-0.65,"Eg_PBE0":0.0,"IsGap":0,"e":-72.453,"e_rel":0.541},{"full_name":"Ti4C3Cl2_ABA_H","name":"Ti4C3Cl2","n":3,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.144,"d":11.176,"VBM_PBE":-0.137,"CBM_PBE":-0.137,"Eg_PBE":0.0,"VBM_PBE0":0.134,"CBM_PBE0":0.134,"Eg_PBE0":0.0,"IsGap":0,"e":-69.199,"e_rel":3.795},{"full_name":"Ti4C3Cl2_ABA_HMX","name":"Ti4C3Cl2","n":3,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.13,"d":11.282,"VBM_PBE":-0.44,"CBM_PBE":-0.44,"Eg_PBE":0.0,"VBM_PBE0":-0.23,"CBM_PBE0":-0.138,"Eg_PBE0":0.092,"IsGap":1,"e":-68.948,"e_rel":4.046},{"full_name":"Ti4C3Cl2_ABA_HX","name":"Ti4C3Cl2","n":3,"M_label":"Ti","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.11,"d":11.381,"VBM_PBE":-0.668,"CBM_PBE":-0.668,"Eg_PBE":0.0,"VBM_PBE0":-0.731,"CBM_PBE0":-0.731,"Eg_PBE0":0.0,"IsGap":0,"e":-68.705,"e_rel":4.289},{"full_name":"V4C3Cl2_ABC_HM","name":"V4C3Cl2","n":3,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.025,"d":10.283,"VBM_PBE":-0.285,"CBM_PBE":-0.285,"Eg_PBE":0.0,"VBM_PBE0":-0.712,"CBM_PBE0":-0.712,"Eg_PBE0":0.0,"IsGap":0,"e":-73.226,"e_rel":0.0},{"full_name":"V4C3Cl2_ABC_HMX","name":"V4C3Cl2","n":3,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.004,"d":10.404,"VBM_PBE":-0.192,"CBM_PBE":-0.192,"Eg_PBE":0.0,"VBM_PBE0":-0.458,"CBM_PBE0":-0.458,"Eg_PBE0":0.0,"IsGap":0,"e":-73.183,"e_rel":0.043},{"full_name":"V4C3Cl2_ABC_HX","name":"V4C3Cl2","n":3,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.978,"d":10.509,"VBM_PBE":-0.011,"CBM_PBE":-0.011,"Eg_PBE":0.0,"VBM_PBE0":-0.02,"CBM_PBE0":-0.02,"Eg_PBE0":0.0,"IsGap":0,"e":-73.198,"e_rel":0.028},{"full_name":"V4C3Cl2_ABA_H","name":"V4C3Cl2","n":3,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.939,"d":11.149,"VBM_PBE":-0.015,"CBM_PBE":-0.015,"Eg_PBE":0.0,"VBM_PBE0":-0.077,"CBM_PBE0":-0.077,"Eg_PBE0":0.0,"IsGap":0,"e":-70.83,"e_rel":2.396},{"full_name":"V4C3Cl2_ABA_HMX","name":"V4C3Cl2","n":3,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.932,"d":11.154,"VBM_PBE":-0.036,"CBM_PBE":-0.036,"Eg_PBE":0.0,"VBM_PBE0":-0.221,"CBM_PBE0":-0.221,"Eg_PBE0":0.0,"IsGap":0,"e":-71.059,"e_rel":2.167},{"full_name":"V4C3Cl2_ABA_HX","name":"V4C3Cl2","n":3,"M_label":"V","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.924,"d":11.16,"VBM_PBE":-0.092,"CBM_PBE":-0.092,"Eg_PBE":0.0,"VBM_PBE0":-0.279,"CBM_PBE0":-0.279,"Eg_PBE0":0.0,"IsGap":0,"e":-71.266,"e_rel":1.96},{"full_name":"W4C3Cl2_ABC_HM","name":"W4C3Cl2","n":3,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.2,"d":10.847,"VBM_PBE":0.1,"CBM_PBE":0.1,"Eg_PBE":0.0,"VBM_PBE0":0.095,"CBM_PBE0":0.095,"Eg_PBE0":0.0,"IsGap":0,"e":-82.771,"e_rel":0.0},{"full_name":"W4C3Cl2_ABC_HMX","name":"W4C3Cl2","n":3,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.167,"d":11.009,"VBM_PBE":0.094,"CBM_PBE":0.094,"Eg_PBE":0.0,"VBM_PBE0":-0.055,"CBM_PBE0":-0.055,"Eg_PBE0":0.0,"IsGap":0,"e":-82.663,"e_rel":0.109},{"full_name":"W4C3Cl2_ABC_HX","name":"W4C3Cl2","n":3,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.133,"d":11.12,"VBM_PBE":0.299,"CBM_PBE":0.299,"Eg_PBE":0.0,"VBM_PBE0":0.149,"CBM_PBE0":0.149,"Eg_PBE0":0.0,"IsGap":0,"e":-82.655,"e_rel":0.116},{"full_name":"W4C3Cl2_ABA_H","name":"W4C3Cl2","n":3,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.973,"d":12.205,"VBM_PBE":0.555,"CBM_PBE":0.555,"Eg_PBE":0.0,"VBM_PBE0":0.528,"CBM_PBE0":0.528,"Eg_PBE0":0.0,"IsGap":0,"e":-83.822,"e_rel":-1.05},{"full_name":"W4C3Cl2_ABA_HMX","name":"W4C3Cl2","n":3,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.973,"d":12.204,"VBM_PBE":0.823,"CBM_PBE":0.823,"Eg_PBE":0.0,"VBM_PBE0":0.841,"CBM_PBE0":0.841,"Eg_PBE0":0.0,"IsGap":0,"e":-83.848,"e_rel":-1.077},{"full_name":"W4C3Cl2_ABA_HX","name":"W4C3Cl2","n":3,"M_label":"W","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.982,"d":12.159,"VBM_PBE":1.043,"CBM_PBE":1.043,"Eg_PBE":0.0,"VBM_PBE0":1.155,"CBM_PBE0":1.155,"Eg_PBE0":0.0,"IsGap":0,"e":-83.765,"e_rel":-0.994},{"full_name":"Y4C3Cl2_ABC_HM","name":"Y4C3Cl2","n":3,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.659,"d":12.112,"VBM_PBE":-2.378,"CBM_PBE":-2.378,"Eg_PBE":0.0,"VBM_PBE0":-2.808,"CBM_PBE0":-2.808,"Eg_PBE0":0.0,"IsGap":0,"e":-64.525,"e_rel":0.0},{"full_name":"Y4C3Cl2_ABC_HMX","name":"Y4C3Cl2","n":3,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.643,"d":12.235,"VBM_PBE":-2.407,"CBM_PBE":-2.407,"Eg_PBE":0.0,"VBM_PBE0":-2.389,"CBM_PBE0":-2.389,"Eg_PBE0":0.0,"IsGap":0,"e":-64.238,"e_rel":0.287},{"full_name":"Y4C3Cl2_ABC_HX","name":"Y4C3Cl2","n":3,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.631,"d":12.328,"VBM_PBE":-2.474,"CBM_PBE":-2.474,"Eg_PBE":0.0,"VBM_PBE0":-2.331,"CBM_PBE0":-2.331,"Eg_PBE0":0.0,"IsGap":0,"e":-63.959,"e_rel":0.567},{"full_name":"Y4C3Cl2_ABA_H","name":"Y4C3Cl2","n":3,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.612,"d":12.704,"VBM_PBE":-1.86,"CBM_PBE":-1.86,"Eg_PBE":0.0,"VBM_PBE0":-2.01,"CBM_PBE0":-1.78,"Eg_PBE0":0.23,"IsGap":1,"e":-61.733,"e_rel":2.793},{"full_name":"Y4C3Cl2_ABA_HMX","name":"Y4C3Cl2","n":3,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.62,"d":12.609,"VBM_PBE":-1.773,"CBM_PBE":-1.773,"Eg_PBE":0.0,"VBM_PBE0":-2.162,"CBM_PBE0":-1.95,"Eg_PBE0":0.212,"IsGap":1,"e":-61.484,"e_rel":3.041},{"full_name":"Y4C3Cl2_ABA_HX","name":"Y4C3Cl2","n":3,"M_label":"Y","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.629,"d":12.56,"VBM_PBE":-1.656,"CBM_PBE":-1.656,"Eg_PBE":0.0,"VBM_PBE0":-2.404,"CBM_PBE0":-2.126,"Eg_PBE0":0.278,"IsGap":1,"e":-61.267,"e_rel":3.258},{"full_name":"Zr4C3Cl2_ABC_HM","name":"Zr4C3Cl2","n":3,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.409,"d":11.398,"VBM_PBE":-0.449,"CBM_PBE":-0.449,"Eg_PBE":0.0,"VBM_PBE0":-0.22,"CBM_PBE0":-0.22,"Eg_PBE0":0.0,"IsGap":0,"e":-76.216,"e_rel":0.0},{"full_name":"Zr4C3Cl2_ABC_HMX","name":"Zr4C3Cl2","n":3,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.387,"d":11.535,"VBM_PBE":-0.682,"CBM_PBE":-0.682,"Eg_PBE":0.0,"VBM_PBE0":-0.54,"CBM_PBE0":-0.54,"Eg_PBE0":0.0,"IsGap":0,"e":-76.015,"e_rel":0.2},{"full_name":"Zr4C3Cl2_ABC_HX","name":"Zr4C3Cl2","n":3,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.368,"d":11.643,"VBM_PBE":-0.889,"CBM_PBE":-0.889,"Eg_PBE":0.0,"VBM_PBE0":-0.86,"CBM_PBE0":-0.86,"Eg_PBE0":0.0,"IsGap":0,"e":-75.83,"e_rel":0.385},{"full_name":"Zr4C3Cl2_ABA_H","name":"Zr4C3Cl2","n":3,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.362,"d":12.202,"VBM_PBE":-0.292,"CBM_PBE":-0.292,"Eg_PBE":0.0,"VBM_PBE0":-0.032,"CBM_PBE0":-0.032,"Eg_PBE0":0.0,"IsGap":0,"e":-72.066,"e_rel":4.15},{"full_name":"Zr4C3Cl2_ABA_HMX","name":"Zr4C3Cl2","n":3,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.348,"d":12.277,"VBM_PBE":-0.624,"CBM_PBE":-0.624,"Eg_PBE":0.0,"VBM_PBE0":0.106,"CBM_PBE0":0.106,"Eg_PBE0":0.0,"IsGap":0,"e":-71.92,"e_rel":4.296},{"full_name":"Zr4C3Cl2_ABA_HX","name":"Zr4C3Cl2","n":3,"M_label":"Zr","X_label":"C","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.329,"d":12.357,"VBM_PBE":-0.904,"CBM_PBE":-0.904,"Eg_PBE":0.0,"VBM_PBE0":-0.838,"CBM_PBE0":-0.838,"Eg_PBE0":0.0,"IsGap":0,"e":-71.811,"e_rel":4.405},{"full_name":"Cr4N3Cl2_ABC_HM","name":"Cr4N3Cl2","n":3,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.045,"d":10.194,"VBM_PBE":-0.24,"CBM_PBE":-0.24,"Eg_PBE":0.0,"VBM_PBE0":0.241,"CBM_PBE0":0.241,"Eg_PBE0":0.0,"IsGap":0,"e":-71.336,"e_rel":0.0},{"full_name":"Cr4N3Cl2_ABC_HMX","name":"Cr4N3Cl2","n":3,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.01,"d":10.266,"VBM_PBE":-0.439,"CBM_PBE":-0.439,"Eg_PBE":0.0,"VBM_PBE0":-0.052,"CBM_PBE0":-0.052,"Eg_PBE0":0.0,"IsGap":0,"e":-70.821,"e_rel":0.515},{"full_name":"Cr4N3Cl2_ABC_HX","name":"Cr4N3Cl2","n":3,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.99,"d":10.395,"VBM_PBE":-0.543,"CBM_PBE":-0.543,"Eg_PBE":0.0,"VBM_PBE0":-0.357,"CBM_PBE0":-0.357,"Eg_PBE0":0.0,"IsGap":0,"e":-70.372,"e_rel":0.964},{"full_name":"Cr4N3Cl2_ABA_H","name":"Cr4N3Cl2","n":3,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.793,"d":11.009,"VBM_PBE":0.631,"CBM_PBE":0.631,"Eg_PBE":0.0,"VBM_PBE0":0.83,"CBM_PBE0":0.83,"Eg_PBE0":0.0,"IsGap":0,"e":-70.401,"e_rel":0.935},{"full_name":"Cr4N3Cl2_ABA_HMX","name":"Cr4N3Cl2","n":3,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.792,"d":11.078,"VBM_PBE":-0.041,"CBM_PBE":-0.041,"Eg_PBE":0.0,"VBM_PBE0":-0.067,"CBM_PBE0":-0.067,"Eg_PBE0":0.0,"IsGap":0,"e":-70.267,"e_rel":1.069},{"full_name":"Cr4N3Cl2_ABA_HX","name":"Cr4N3Cl2","n":3,"M_label":"Cr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.803,"d":11.101,"VBM_PBE":0.596,"CBM_PBE":0.596,"Eg_PBE":0.0,"VBM_PBE0":0.311,"CBM_PBE0":0.311,"Eg_PBE0":0.0,"IsGap":0,"e":-70.147,"e_rel":1.189},{"full_name":"Hf4N3Cl2_ABC_HM","name":"Hf4N3Cl2","n":3,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.292,"d":11.021,"VBM_PBE":0.796,"CBM_PBE":0.796,"Eg_PBE":0.0,"VBM_PBE0":0.959,"CBM_PBE0":0.959,"Eg_PBE0":0.0,"IsGap":0,"e":-83.203,"e_rel":0.0},{"full_name":"Hf4N3Cl2_ABC_HMX","name":"Hf4N3Cl2","n":3,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.229,"d":11.407,"VBM_PBE":0.636,"CBM_PBE":0.636,"Eg_PBE":0.0,"VBM_PBE0":0.634,"CBM_PBE0":0.634,"Eg_PBE0":0.0,"IsGap":0,"e":-83.289,"e_rel":-0.086},{"full_name":"Hf4N3Cl2_ABC_HX","name":"Hf4N3Cl2","n":3,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.22,"d":11.456,"VBM_PBE":0.486,"CBM_PBE":0.486,"Eg_PBE":0.0,"VBM_PBE0":0.704,"CBM_PBE0":0.704,"Eg_PBE0":0.0,"IsGap":0,"e":-83.46,"e_rel":-0.256},{"full_name":"Hf4N3Cl2_ABA_H","name":"Hf4N3Cl2","n":3,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.13,"d":12.393,"VBM_PBE":0.197,"CBM_PBE":0.197,"Eg_PBE":0.0,"VBM_PBE0":0.025,"CBM_PBE0":0.025,"Eg_PBE0":0.0,"IsGap":0,"e":-80.543,"e_rel":2.66},{"full_name":"Hf4N3Cl2_ABA_HMX","name":"Hf4N3Cl2","n":3,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.136,"d":12.355,"VBM_PBE":0.15,"CBM_PBE":0.15,"Eg_PBE":0.0,"VBM_PBE0":-0.116,"CBM_PBE0":-0.116,"Eg_PBE0":0.0,"IsGap":0,"e":-80.761,"e_rel":2.442},{"full_name":"Hf4N3Cl2_ABA_HX","name":"Hf4N3Cl2","n":3,"M_label":"Hf","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.142,"d":12.308,"VBM_PBE":0.103,"CBM_PBE":0.103,"Eg_PBE":0.0,"VBM_PBE0":-0.137,"CBM_PBE0":-0.137,"Eg_PBE0":0.0,"IsGap":0,"e":-80.984,"e_rel":2.22},{"full_name":"Mo4N3Cl2_ABC_HM","name":"Mo4N3Cl2","n":3,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":2.916,"d":12.252,"VBM_PBE":1.017,"CBM_PBE":1.017,"Eg_PBE":0.0,"VBM_PBE0":0.805,"CBM_PBE0":0.805,"Eg_PBE0":0.0,"IsGap":0,"e":-73.232,"e_rel":0.0},{"full_name":"Mo4N3Cl2_ABC_HMX","name":"Mo4N3Cl2","n":3,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":2.922,"d":12.269,"VBM_PBE":1.049,"CBM_PBE":1.049,"Eg_PBE":0.0,"VBM_PBE0":0.936,"CBM_PBE0":0.936,"Eg_PBE0":0.0,"IsGap":0,"e":-72.954,"e_rel":0.278},{"full_name":"Mo4N3Cl2_ABC_HX","name":"Mo4N3Cl2","n":3,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.936,"d":12.224,"VBM_PBE":1.203,"CBM_PBE":1.203,"Eg_PBE":0.0,"VBM_PBE0":1.149,"CBM_PBE0":1.149,"Eg_PBE0":0.0,"IsGap":0,"e":-72.697,"e_rel":0.536},{"full_name":"Mo4N3Cl2_ABA_H","name":"Mo4N3Cl2","n":3,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.945,"d":12.063,"VBM_PBE":1.064,"CBM_PBE":1.064,"Eg_PBE":0.0,"VBM_PBE0":0.985,"CBM_PBE0":0.985,"Eg_PBE0":0.0,"IsGap":0,"e":-74.98,"e_rel":-1.748},{"full_name":"Mo4N3Cl2_ABA_HMX","name":"Mo4N3Cl2","n":3,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.944,"d":12.126,"VBM_PBE":0.914,"CBM_PBE":0.914,"Eg_PBE":0.0,"VBM_PBE0":0.805,"CBM_PBE0":0.805,"Eg_PBE0":0.0,"IsGap":0,"e":-74.654,"e_rel":-1.422},{"full_name":"Mo4N3Cl2_ABA_HX","name":"Mo4N3Cl2","n":3,"M_label":"Mo","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.947,"d":12.173,"VBM_PBE":0.818,"CBM_PBE":0.818,"Eg_PBE":0.0,"VBM_PBE0":0.759,"CBM_PBE0":0.759,"Eg_PBE0":0.0,"IsGap":0,"e":-74.296,"e_rel":-1.063},{"full_name":"Nb4N3Cl2_ABC_HM","name":"Nb4N3Cl2","n":3,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.268,"d":10.764,"VBM_PBE":-0.052,"CBM_PBE":-0.052,"Eg_PBE":0.0,"VBM_PBE0":-0.057,"CBM_PBE0":-0.057,"Eg_PBE0":0.0,"IsGap":0,"e":-77.328,"e_rel":0.0},{"full_name":"Nb4N3Cl2_ABC_HMX","name":"Nb4N3Cl2","n":3,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.168,"d":11.243,"VBM_PBE":0.22,"CBM_PBE":0.22,"Eg_PBE":0.0,"VBM_PBE0":0.286,"CBM_PBE0":0.286,"Eg_PBE0":0.0,"IsGap":0,"e":-77.207,"e_rel":0.121},{"full_name":"Nb4N3Cl2_ABC_HX","name":"Nb4N3Cl2","n":3,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.143,"d":11.396,"VBM_PBE":0.277,"CBM_PBE":0.277,"Eg_PBE":0.0,"VBM_PBE0":0.338,"CBM_PBE0":0.338,"Eg_PBE0":0.0,"IsGap":0,"e":-77.224,"e_rel":0.104},{"full_name":"Nb4N3Cl2_ABA_H","name":"Nb4N3Cl2","n":3,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.013,"d":12.402,"VBM_PBE":0.378,"CBM_PBE":0.378,"Eg_PBE":0.0,"VBM_PBE0":0.33,"CBM_PBE0":0.33,"Eg_PBE0":0.0,"IsGap":0,"e":-77.544,"e_rel":-0.215},{"full_name":"Nb4N3Cl2_ABA_HMX","name":"Nb4N3Cl2","n":3,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.023,"d":12.347,"VBM_PBE":0.59,"CBM_PBE":0.59,"Eg_PBE":0.0,"VBM_PBE0":0.844,"CBM_PBE0":0.844,"Eg_PBE0":0.0,"IsGap":0,"e":-77.578,"e_rel":-0.249},{"full_name":"Nb4N3Cl2_ABA_HX","name":"Nb4N3Cl2","n":3,"M_label":"Nb","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.036,"d":12.26,"VBM_PBE":1.113,"CBM_PBE":1.113,"Eg_PBE":0.0,"VBM_PBE0":1.232,"CBM_PBE0":1.232,"Eg_PBE0":0.0,"IsGap":0,"e":-77.604,"e_rel":-0.275},{"full_name":"Sc4N3Cl2_ABC_HM","name":"Sc4N3Cl2","n":3,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.273,"d":10.989,"VBM_PBE":-0.48,"CBM_PBE":-0.48,"Eg_PBE":0.0,"VBM_PBE0":-0.089,"CBM_PBE0":-0.089,"Eg_PBE0":0.0,"IsGap":0,"e":-71.651,"e_rel":0.0},{"full_name":"Sc4N3Cl2_ABC_HMX","name":"Sc4N3Cl2","n":3,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.257,"d":11.107,"VBM_PBE":-0.683,"CBM_PBE":-0.683,"Eg_PBE":0.0,"VBM_PBE0":-0.321,"CBM_PBE0":-0.321,"Eg_PBE0":0.0,"IsGap":0,"e":-71.314,"e_rel":0.337},{"full_name":"Sc4N3Cl2_ABC_HX","name":"Sc4N3Cl2","n":3,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.244,"d":11.211,"VBM_PBE":-0.844,"CBM_PBE":-0.844,"Eg_PBE":0.0,"VBM_PBE0":-0.522,"CBM_PBE0":-0.522,"Eg_PBE0":0.0,"IsGap":0,"e":-70.977,"e_rel":0.674},{"full_name":"Sc4N3Cl2_ABA_H","name":"Sc4N3Cl2","n":3,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.226,"d":11.702,"VBM_PBE":-0.484,"CBM_PBE":-0.484,"Eg_PBE":0.0,"VBM_PBE0":0.243,"CBM_PBE0":0.243,"Eg_PBE0":0.0,"IsGap":0,"e":-68.583,"e_rel":3.068},{"full_name":"Sc4N3Cl2_ABA_HMX","name":"Sc4N3Cl2","n":3,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.211,"d":11.794,"VBM_PBE":-0.617,"CBM_PBE":-0.617,"Eg_PBE":0.0,"VBM_PBE0":0.056,"CBM_PBE0":0.056,"Eg_PBE0":0.0,"IsGap":0,"e":-68.268,"e_rel":3.382},{"full_name":"Sc4N3Cl2_ABA_HX","name":"Sc4N3Cl2","n":3,"M_label":"Sc","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.195,"d":11.883,"VBM_PBE":-0.74,"CBM_PBE":-0.74,"Eg_PBE":0.0,"VBM_PBE0":-0.213,"CBM_PBE0":-0.213,"Eg_PBE0":0.0,"IsGap":0,"e":-67.96,"e_rel":3.691},{"full_name":"Ta4N3Cl2_ABC_HM","name":"Ta4N3Cl2","n":3,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.116,"d":11.37,"VBM_PBE":0.786,"CBM_PBE":0.786,"Eg_PBE":0.0,"VBM_PBE0":0.767,"CBM_PBE0":0.767,"Eg_PBE0":0.0,"IsGap":0,"e":-83.443,"e_rel":0.0},{"full_name":"Ta4N3Cl2_ABC_HMX","name":"Ta4N3Cl2","n":3,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.116,"d":11.388,"VBM_PBE":1.007,"CBM_PBE":1.007,"Eg_PBE":0.0,"VBM_PBE0":1.082,"CBM_PBE0":1.082,"Eg_PBE0":0.0,"IsGap":0,"e":-83.509,"e_rel":-0.066},{"full_name":"Ta4N3Cl2_ABC_HX","name":"Ta4N3Cl2","n":3,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.111,"d":11.425,"VBM_PBE":1.114,"CBM_PBE":1.114,"Eg_PBE":0.0,"VBM_PBE0":1.156,"CBM_PBE0":1.156,"Eg_PBE0":0.0,"IsGap":0,"e":-83.611,"e_rel":-0.169},{"full_name":"Ta4N3Cl2_ABA_H","name":"Ta4N3Cl2","n":3,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.983,"d":12.458,"VBM_PBE":0.866,"CBM_PBE":0.866,"Eg_PBE":0.0,"VBM_PBE0":0.818,"CBM_PBE0":0.818,"Eg_PBE0":0.0,"IsGap":0,"e":-84.403,"e_rel":-0.961},{"full_name":"Ta4N3Cl2_ABA_HMX","name":"Ta4N3Cl2","n":3,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.994,"d":12.401,"VBM_PBE":1.256,"CBM_PBE":1.256,"Eg_PBE":0.0,"VBM_PBE0":1.272,"CBM_PBE0":1.272,"Eg_PBE0":0.0,"IsGap":0,"e":-84.471,"e_rel":-1.028},{"full_name":"Ta4N3Cl2_ABA_HX","name":"Ta4N3Cl2","n":3,"M_label":"Ta","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.006,"d":12.318,"VBM_PBE":1.601,"CBM_PBE":1.601,"Eg_PBE":0.0,"VBM_PBE0":1.702,"CBM_PBE0":1.702,"Eg_PBE0":0.0,"IsGap":0,"e":-84.498,"e_rel":-1.055},{"full_name":"Ti4N3Cl2_ABC_HM","name":"Ti4N3Cl2","n":3,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.093,"d":10.464,"VBM_PBE":0.369,"CBM_PBE":0.369,"Eg_PBE":0.0,"VBM_PBE0":0.539,"CBM_PBE0":0.539,"Eg_PBE0":0.0,"IsGap":0,"e":-74.887,"e_rel":0.0},{"full_name":"Ti4N3Cl2_ABC_HMX","name":"Ti4N3Cl2","n":3,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.072,"d":10.588,"VBM_PBE":0.37,"CBM_PBE":0.37,"Eg_PBE":0.0,"VBM_PBE0":0.443,"CBM_PBE0":0.443,"Eg_PBE0":0.0,"IsGap":0,"e":-74.813,"e_rel":0.074},{"full_name":"Ti4N3Cl2_ABC_HX","name":"Ti4N3Cl2","n":3,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.054,"d":10.684,"VBM_PBE":0.319,"CBM_PBE":0.319,"Eg_PBE":0.0,"VBM_PBE0":0.341,"CBM_PBE0":0.341,"Eg_PBE0":0.0,"IsGap":0,"e":-74.779,"e_rel":0.108},{"full_name":"Ti4N3Cl2_ABA_H","name":"Ti4N3Cl2","n":3,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.998,"d":11.412,"VBM_PBE":0.314,"CBM_PBE":0.314,"Eg_PBE":0.0,"VBM_PBE0":0.249,"CBM_PBE0":0.249,"Eg_PBE0":0.0,"IsGap":0,"e":-72.342,"e_rel":2.545},{"full_name":"Ti4N3Cl2_ABA_HMX","name":"Ti4N3Cl2","n":3,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.996,"d":11.401,"VBM_PBE":0.222,"CBM_PBE":0.222,"Eg_PBE":0.0,"VBM_PBE0":0.261,"CBM_PBE0":0.261,"Eg_PBE0":0.0,"IsGap":0,"e":-72.45,"e_rel":2.437},{"full_name":"Ti4N3Cl2_ABA_HX","name":"Ti4N3Cl2","n":3,"M_label":"Ti","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.992,"d":11.402,"VBM_PBE":0.095,"CBM_PBE":0.095,"Eg_PBE":0.0,"VBM_PBE0":0.145,"CBM_PBE0":0.145,"Eg_PBE0":0.0,"IsGap":0,"e":-72.547,"e_rel":2.339},{"full_name":"V4N3Cl2_ABC_HM","name":"V4N3Cl2","n":3,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.038,"d":10.02,"VBM_PBE":-0.152,"CBM_PBE":-0.152,"Eg_PBE":0.0,"VBM_PBE0":-1.429,"CBM_PBE0":-1.429,"Eg_PBE0":0.0,"IsGap":0,"e":-73.815,"e_rel":0.0},{"full_name":"V4N3Cl2_ABC_HMX","name":"V4N3Cl2","n":3,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.001,"d":10.244,"VBM_PBE":-0.116,"CBM_PBE":-0.116,"Eg_PBE":0.0,"VBM_PBE0":-0.828,"CBM_PBE0":-0.464,"Eg_PBE0":0.364,"IsGap":1,"e":-73.506,"e_rel":0.309},{"full_name":"V4N3Cl2_ABC_HX","name":"V4N3Cl2","n":3,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.956,"d":10.453,"VBM_PBE":0.219,"CBM_PBE":0.219,"Eg_PBE":0.0,"VBM_PBE0":-0.196,"CBM_PBE0":-0.196,"Eg_PBE0":0.0,"IsGap":0,"e":-73.374,"e_rel":0.441},{"full_name":"V4N3Cl2_ABA_H","name":"V4N3Cl2","n":3,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.842,"d":11.238,"VBM_PBE":0.802,"CBM_PBE":0.802,"Eg_PBE":0.0,"VBM_PBE0":0.078,"CBM_PBE0":0.078,"Eg_PBE0":0.0,"IsGap":0,"e":-73.22,"e_rel":0.595},{"full_name":"V4N3Cl2_ABA_HMX","name":"V4N3Cl2","n":3,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.843,"d":11.206,"VBM_PBE":1.082,"CBM_PBE":1.082,"Eg_PBE":0.0,"VBM_PBE0":0.827,"CBM_PBE0":0.827,"Eg_PBE0":0.0,"IsGap":0,"e":-73.365,"e_rel":0.45},{"full_name":"V4N3Cl2_ABA_HX","name":"V4N3Cl2","n":3,"M_label":"V","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.846,"d":11.171,"VBM_PBE":1.332,"CBM_PBE":1.332,"Eg_PBE":0.0,"VBM_PBE0":1.297,"CBM_PBE0":1.297,"Eg_PBE0":0.0,"IsGap":0,"e":-73.495,"e_rel":0.32},{"full_name":"W4N3Cl2_ABC_HM","name":"W4N3Cl2","n":3,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":2.882,"d":12.622,"VBM_PBE":1.121,"CBM_PBE":1.121,"Eg_PBE":0.0,"VBM_PBE0":0.905,"CBM_PBE0":0.905,"Eg_PBE0":0.0,"IsGap":0,"e":-79.73,"e_rel":0.0},{"full_name":"W4N3Cl2_ABC_HMX","name":"W4N3Cl2","n":3,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":2.876,"d":12.748,"VBM_PBE":1.135,"CBM_PBE":1.135,"Eg_PBE":0.0,"VBM_PBE0":1.015,"CBM_PBE0":1.015,"Eg_PBE0":0.0,"IsGap":0,"e":-79.437,"e_rel":0.294},{"full_name":"W4N3Cl2_ABC_HX","name":"W4N3Cl2","n":3,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":2.874,"d":12.825,"VBM_PBE":1.159,"CBM_PBE":1.159,"Eg_PBE":0.0,"VBM_PBE0":1.1,"CBM_PBE0":1.1,"Eg_PBE0":0.0,"IsGap":0,"e":-79.141,"e_rel":0.59},{"full_name":"W4N3Cl2_ABA_H","name":"W4N3Cl2","n":3,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":2.929,"d":12.287,"VBM_PBE":1.281,"CBM_PBE":1.281,"Eg_PBE":0.0,"VBM_PBE0":1.253,"CBM_PBE0":1.253,"Eg_PBE0":0.0,"IsGap":0,"e":-81.524,"e_rel":-1.794},{"full_name":"W4N3Cl2_ABA_HMX","name":"W4N3Cl2","n":3,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":2.929,"d":12.343,"VBM_PBE":1.109,"CBM_PBE":1.109,"Eg_PBE":0.0,"VBM_PBE0":1.035,"CBM_PBE0":1.035,"Eg_PBE0":0.0,"IsGap":0,"e":-81.19,"e_rel":-1.46},{"full_name":"W4N3Cl2_ABA_HX","name":"W4N3Cl2","n":3,"M_label":"W","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":2.932,"d":12.383,"VBM_PBE":0.958,"CBM_PBE":0.958,"Eg_PBE":0.0,"VBM_PBE0":0.885,"CBM_PBE0":0.885,"Eg_PBE0":0.0,"IsGap":0,"e":-80.806,"e_rel":-1.076},{"full_name":"Y4N3Cl2_ABC_HM","name":"Y4N3Cl2","n":3,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.539,"d":11.856,"VBM_PBE":-0.659,"CBM_PBE":-0.659,"Eg_PBE":0.0,"VBM_PBE0":-0.381,"CBM_PBE0":-0.381,"Eg_PBE0":0.0,"IsGap":0,"e":-71.289,"e_rel":0.0},{"full_name":"Y4N3Cl2_ABC_HMX","name":"Y4N3Cl2","n":3,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.521,"d":11.979,"VBM_PBE":-0.873,"CBM_PBE":-0.873,"Eg_PBE":0.0,"VBM_PBE0":-0.628,"CBM_PBE0":-0.628,"Eg_PBE0":0.0,"IsGap":0,"e":-71.019,"e_rel":0.27},{"full_name":"Y4N3Cl2_ABC_HX","name":"Y4N3Cl2","n":3,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.503,"d":12.094,"VBM_PBE":-1.022,"CBM_PBE":-1.022,"Eg_PBE":0.0,"VBM_PBE0":-0.799,"CBM_PBE0":-0.799,"Eg_PBE0":0.0,"IsGap":0,"e":-70.75,"e_rel":0.538},{"full_name":"Y4N3Cl2_ABA_H","name":"Y4N3Cl2","n":3,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.471,"d":12.632,"VBM_PBE":-0.599,"CBM_PBE":-0.599,"Eg_PBE":0.0,"VBM_PBE0":-0.04,"CBM_PBE0":-0.04,"Eg_PBE0":0.0,"IsGap":0,"e":-68.258,"e_rel":3.031},{"full_name":"Y4N3Cl2_ABA_HMX","name":"Y4N3Cl2","n":3,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.453,"d":12.709,"VBM_PBE":-0.725,"CBM_PBE":-0.725,"Eg_PBE":0.0,"VBM_PBE0":-0.217,"CBM_PBE0":-0.217,"Eg_PBE0":0.0,"IsGap":0,"e":-68.044,"e_rel":3.245},{"full_name":"Y4N3Cl2_ABA_HX","name":"Y4N3Cl2","n":3,"M_label":"Y","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.433,"d":12.795,"VBM_PBE":-0.854,"CBM_PBE":-0.854,"Eg_PBE":0.0,"VBM_PBE0":-0.403,"CBM_PBE0":-0.403,"Eg_PBE0":0.0,"IsGap":0,"e":-67.837,"e_rel":3.452},{"full_name":"Zr4N3Cl2_ABC_HM","name":"Zr4N3Cl2","n":3,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HM","a":3.303,"d":11.453,"VBM_PBE":0.158,"CBM_PBE":0.158,"Eg_PBE":0.0,"VBM_PBE0":0.248,"CBM_PBE0":0.248,"Eg_PBE0":0.0,"IsGap":0,"e":-77.699,"e_rel":0.0},{"full_name":"Zr4N3Cl2_ABC_HMX","name":"Zr4N3Cl2","n":3,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HMX","a":3.323,"d":11.33,"VBM_PBE":0.103,"CBM_PBE":0.103,"Eg_PBE":0.0,"VBM_PBE0":0.196,"CBM_PBE0":0.196,"Eg_PBE0":0.0,"IsGap":0,"e":-77.754,"e_rel":-0.055},{"full_name":"Zr4N3Cl2_ABC_HX","name":"Zr4N3Cl2","n":3,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABC","hollow_label":"HX","a":3.283,"d":11.577,"VBM_PBE":-0.011,"CBM_PBE":-0.011,"Eg_PBE":0.0,"VBM_PBE0":0.153,"CBM_PBE0":0.153,"Eg_PBE0":0.0,"IsGap":0,"e":-77.825,"e_rel":-0.126},{"full_name":"Zr4N3Cl2_ABA_H","name":"Zr4N3Cl2","n":3,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"H","a":3.189,"d":12.499,"VBM_PBE":-0.194,"CBM_PBE":-0.194,"Eg_PBE":0.0,"VBM_PBE0":-0.392,"CBM_PBE0":-0.392,"Eg_PBE0":0.0,"IsGap":0,"e":-75.073,"e_rel":2.626},{"full_name":"Zr4N3Cl2_ABA_HMX","name":"Zr4N3Cl2","n":3,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HMX","a":3.196,"d":12.453,"VBM_PBE":-0.222,"CBM_PBE":-0.222,"Eg_PBE":0.0,"VBM_PBE0":-0.412,"CBM_PBE0":-0.412,"Eg_PBE0":0.0,"IsGap":0,"e":-75.238,"e_rel":2.461},{"full_name":"Zr4N3Cl2_ABA_HX","name":"Zr4N3Cl2","n":3,"M_label":"Zr","X_label":"N","T_label":"Cl","stack_label":"ABA","hollow_label":"HX","a":3.199,"d":12.414,"VBM_PBE":-0.283,"CBM_PBE":-0.283,"Eg_PBE":0.0,"VBM_PBE0":-0.492,"CBM_PBE0":-0.492,"Eg_PBE0":0.0,"IsGap":0,"e":-75.407,"e_rel":2.292},{"full_name":"Cr4C3F2_ABC_HM","name":"Cr4C3F2","n":3,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.953,"d":9.226,"VBM_PBE":-2.463,"CBM_PBE":-2.463,"Eg_PBE":0.0,"VBM_PBE0":-2.745,"CBM_PBE0":-2.745,"Eg_PBE0":0.0,"IsGap":0,"e":-75.485,"e_rel":0.0},{"full_name":"Cr4C3F2_ABC_HMX","name":"Cr4C3F2","n":3,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.854,"d":9.692,"VBM_PBE":-2.244,"CBM_PBE":-2.244,"Eg_PBE":0.0,"VBM_PBE0":-2.576,"CBM_PBE0":-2.576,"Eg_PBE0":0.0,"IsGap":0,"e":-74.84,"e_rel":0.646},{"full_name":"Cr4C3F2_ABC_HX","name":"Cr4C3F2","n":3,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.784,"d":9.99,"VBM_PBE":-2.103,"CBM_PBE":-2.103,"Eg_PBE":0.0,"VBM_PBE0":-1.928,"CBM_PBE0":-1.928,"Eg_PBE0":0.0,"IsGap":0,"e":-74.46,"e_rel":1.025},{"full_name":"Cr4C3F2_ABA_H","name":"Cr4C3F2","n":3,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.685,"d":10.506,"VBM_PBE":-1.718,"CBM_PBE":-1.718,"Eg_PBE":0.0,"VBM_PBE0":-1.999,"CBM_PBE0":-1.999,"Eg_PBE0":0.0,"IsGap":0,"e":-75.391,"e_rel":0.094},{"full_name":"Cr4C3F2_ABA_HMX","name":"Cr4C3F2","n":3,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.682,"d":10.515,"VBM_PBE":-1.489,"CBM_PBE":-1.489,"Eg_PBE":0.0,"VBM_PBE0":-1.611,"CBM_PBE0":-1.611,"Eg_PBE0":0.0,"IsGap":0,"e":-75.413,"e_rel":0.072},{"full_name":"Cr4C3F2_ABA_HX","name":"Cr4C3F2","n":3,"M_label":"Cr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.683,"d":10.53,"VBM_PBE":-1.484,"CBM_PBE":-1.484,"Eg_PBE":0.0,"VBM_PBE0":-1.251,"CBM_PBE0":-1.251,"Eg_PBE0":0.0,"IsGap":0,"e":-75.404,"e_rel":0.081},{"full_name":"Hf4C3F2_ABC_HM","name":"Hf4C3F2","n":3,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.275,"d":10.393,"VBM_PBE":-0.134,"CBM_PBE":-0.134,"Eg_PBE":0.0,"VBM_PBE0":0.192,"CBM_PBE0":0.192,"Eg_PBE0":0.0,"IsGap":0,"e":-86.362,"e_rel":0.0},{"full_name":"Hf4C3F2_ABC_HMX","name":"Hf4C3F2","n":3,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.249,"d":10.591,"VBM_PBE":-0.621,"CBM_PBE":-0.621,"Eg_PBE":0.0,"VBM_PBE0":-0.415,"CBM_PBE0":-0.415,"Eg_PBE0":0.0,"IsGap":0,"e":-85.98,"e_rel":0.381},{"full_name":"Hf4C3F2_ABC_HX","name":"Hf4C3F2","n":3,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.221,"d":10.785,"VBM_PBE":-1.163,"CBM_PBE":-1.163,"Eg_PBE":0.0,"VBM_PBE0":-1.407,"CBM_PBE0":-1.407,"Eg_PBE0":0.0,"IsGap":0,"e":-85.647,"e_rel":0.715},{"full_name":"Hf4C3F2_ABA_H","name":"Hf4C3F2","n":3,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.239,"d":11.081,"VBM_PBE":-0.038,"CBM_PBE":-0.038,"Eg_PBE":0.0,"VBM_PBE0":0.382,"CBM_PBE0":0.382,"Eg_PBE0":0.0,"IsGap":0,"e":-82.335,"e_rel":4.027},{"full_name":"Hf4C3F2_ABA_HMX","name":"Hf4C3F2","n":3,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.21,"d":11.275,"VBM_PBE":-0.712,"CBM_PBE":-0.712,"Eg_PBE":0.0,"VBM_PBE0":-0.596,"CBM_PBE0":-0.596,"Eg_PBE0":0.0,"IsGap":0,"e":-81.951,"e_rel":4.411},{"full_name":"Hf4C3F2_ABA_HX","name":"Hf4C3F2","n":3,"M_label":"Hf","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.182,"d":11.427,"VBM_PBE":-1.347,"CBM_PBE":-1.347,"Eg_PBE":0.0,"VBM_PBE0":-1.575,"CBM_PBE0":-1.575,"Eg_PBE0":0.0,"IsGap":0,"e":-81.62,"e_rel":4.742},{"full_name":"Mo4C3F2_ABC_HM","name":"Mo4C3F2","n":3,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.133,"d":9.976,"VBM_PBE":-1.727,"CBM_PBE":-1.727,"Eg_PBE":0.0,"VBM_PBE0":-1.984,"CBM_PBE0":-1.984,"Eg_PBE0":0.0,"IsGap":0,"e":-79.265,"e_rel":0.0},{"full_name":"Mo4C3F2_ABC_HMX","name":"Mo4C3F2","n":3,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.077,"d":10.289,"VBM_PBE":-1.7,"CBM_PBE":-1.7,"Eg_PBE":0.0,"VBM_PBE0":-1.955,"CBM_PBE0":-1.955,"Eg_PBE0":0.0,"IsGap":0,"e":-79.074,"e_rel":0.19},{"full_name":"Mo4C3F2_ABC_HX","name":"Mo4C3F2","n":3,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.036,"d":10.48,"VBM_PBE":-1.508,"CBM_PBE":-1.508,"Eg_PBE":0.0,"VBM_PBE0":-1.787,"CBM_PBE0":-1.787,"Eg_PBE0":0.0,"IsGap":0,"e":-79.041,"e_rel":0.224},{"full_name":"Mo4C3F2_ABA_H","name":"Mo4C3F2","n":3,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.885,"d":11.458,"VBM_PBE":-1.166,"CBM_PBE":-1.166,"Eg_PBE":0.0,"VBM_PBE0":-1.425,"CBM_PBE0":-1.425,"Eg_PBE0":0.0,"IsGap":0,"e":-80.165,"e_rel":-0.9},{"full_name":"Mo4C3F2_ABA_HMX","name":"Mo4C3F2","n":3,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.892,"d":11.428,"VBM_PBE":-0.809,"CBM_PBE":-0.809,"Eg_PBE":0.0,"VBM_PBE0":-0.975,"CBM_PBE0":-0.975,"Eg_PBE0":0.0,"IsGap":0,"e":-80.162,"e_rel":-0.897},{"full_name":"Mo4C3F2_ABA_HX","name":"Mo4C3F2","n":3,"M_label":"Mo","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.894,"d":11.44,"VBM_PBE":-0.586,"CBM_PBE":-0.586,"Eg_PBE":0.0,"VBM_PBE0":-0.769,"CBM_PBE0":-0.769,"Eg_PBE0":0.0,"IsGap":0,"e":-80.053,"e_rel":-0.788},{"full_name":"Nb4C3F2_ABC_HM","name":"Nb4C3F2","n":3,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.158,"d":10.416,"VBM_PBE":-1.342,"CBM_PBE":-1.342,"Eg_PBE":0.0,"VBM_PBE0":-1.357,"CBM_PBE0":-1.357,"Eg_PBE0":0.0,"IsGap":0,"e":-81.704,"e_rel":0.0},{"full_name":"Nb4C3F2_ABC_HMX","name":"Nb4C3F2","n":3,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.127,"d":10.6,"VBM_PBE":-1.409,"CBM_PBE":-1.409,"Eg_PBE":0.0,"VBM_PBE0":-1.408,"CBM_PBE0":-1.408,"Eg_PBE0":0.0,"IsGap":0,"e":-81.717,"e_rel":-0.013},{"full_name":"Nb4C3F2_ABC_HX","name":"Nb4C3F2","n":3,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.088,"d":10.784,"VBM_PBE":-1.124,"CBM_PBE":-1.124,"Eg_PBE":0.0,"VBM_PBE0":-1.279,"CBM_PBE0":-1.279,"Eg_PBE0":0.0,"IsGap":0,"e":-81.882,"e_rel":-0.178},{"full_name":"Nb4C3F2_ABA_H","name":"Nb4C3F2","n":3,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.023,"d":11.557,"VBM_PBE":-1.716,"CBM_PBE":-1.716,"Eg_PBE":0.0,"VBM_PBE0":-1.668,"CBM_PBE0":-1.668,"Eg_PBE0":0.0,"IsGap":0,"e":-79.427,"e_rel":2.277},{"full_name":"Nb4C3F2_ABA_HMX","name":"Nb4C3F2","n":3,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.028,"d":11.478,"VBM_PBE":-1.674,"CBM_PBE":-1.674,"Eg_PBE":0.0,"VBM_PBE0":-1.731,"CBM_PBE0":-1.731,"Eg_PBE0":0.0,"IsGap":0,"e":-79.843,"e_rel":1.861},{"full_name":"Nb4C3F2_ABA_HX","name":"Nb4C3F2","n":3,"M_label":"Nb","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.027,"d":11.426,"VBM_PBE":-1.65,"CBM_PBE":-1.65,"Eg_PBE":0.0,"VBM_PBE0":-1.899,"CBM_PBE0":-1.899,"Eg_PBE0":0.0,"IsGap":0,"e":-80.288,"e_rel":1.416},{"full_name":"Sc4C3F2_ABC_HM","name":"Sc4C3F2","n":3,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.232,"d":10.529,"VBM_PBE":-2.315,"CBM_PBE":-2.315,"Eg_PBE":0.0,"VBM_PBE0":-2.543,"CBM_PBE0":-2.543,"Eg_PBE0":0.0,"IsGap":0,"e":-69.398,"e_rel":0.0},{"full_name":"Sc4C3F2_ABC_HMX","name":"Sc4C3F2","n":3,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.217,"d":10.69,"VBM_PBE":-2.482,"CBM_PBE":-2.482,"Eg_PBE":0.0,"VBM_PBE0":-2.734,"CBM_PBE0":-2.734,"Eg_PBE0":0.0,"IsGap":0,"e":-68.788,"e_rel":0.611},{"full_name":"Sc4C3F2_ABC_HX","name":"Sc4C3F2","n":3,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.213,"d":10.777,"VBM_PBE":-2.744,"CBM_PBE":-2.744,"Eg_PBE":0.0,"VBM_PBE0":-2.916,"CBM_PBE0":-2.916,"Eg_PBE0":0.0,"IsGap":0,"e":-68.207,"e_rel":1.192},{"full_name":"Sc4C3F2_ABA_H","name":"Sc4C3F2","n":3,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.245,"d":10.822,"VBM_PBE":-1.735,"CBM_PBE":-1.735,"Eg_PBE":0.0,"VBM_PBE0":-1.785,"CBM_PBE0":-1.785,"Eg_PBE0":0.0,"IsGap":0,"e":-66.682,"e_rel":2.717},{"full_name":"Sc4C3F2_ABA_HMX","name":"Sc4C3F2","n":3,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.304,"d":10.468,"VBM_PBE":-1.518,"CBM_PBE":-1.414,"Eg_PBE":0.104,"VBM_PBE0":-2.066,"CBM_PBE0":-0.608,"Eg_PBE0":1.458,"IsGap":1,"e":-66.272,"e_rel":3.127},{"full_name":"Sc4C3F2_ABA_HX","name":"Sc4C3F2","n":3,"M_label":"Sc","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.288,"d":10.63,"VBM_PBE":-1.78,"CBM_PBE":-1.576,"Eg_PBE":0.204,"VBM_PBE0":-2.551,"CBM_PBE0":-0.782,"Eg_PBE0":1.769,"IsGap":1,"e":-65.764,"e_rel":3.635},{"full_name":"Ta4C3F2_ABC_HM","name":"Ta4C3F2","n":3,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.141,"d":10.397,"VBM_PBE":-0.665,"CBM_PBE":-0.665,"Eg_PBE":0.0,"VBM_PBE0":-0.66,"CBM_PBE0":-0.66,"Eg_PBE0":0.0,"IsGap":0,"e":-88.846,"e_rel":0.0},{"full_name":"Ta4C3F2_ABC_HMX","name":"Ta4C3F2","n":3,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.109,"d":10.589,"VBM_PBE":-0.821,"CBM_PBE":-0.821,"Eg_PBE":0.0,"VBM_PBE0":-0.82,"CBM_PBE0":-0.82,"Eg_PBE0":0.0,"IsGap":0,"e":-88.938,"e_rel":-0.093},{"full_name":"Ta4C3F2_ABC_HX","name":"Ta4C3F2","n":3,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.072,"d":10.766,"VBM_PBE":-0.593,"CBM_PBE":-0.593,"Eg_PBE":0.0,"VBM_PBE0":-0.721,"CBM_PBE0":-0.721,"Eg_PBE0":0.0,"IsGap":0,"e":-89.175,"e_rel":-0.33},{"full_name":"Ta4C3F2_ABA_H","name":"Ta4C3F2","n":3,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.005,"d":11.551,"VBM_PBE":-1.127,"CBM_PBE":-1.127,"Eg_PBE":0.0,"VBM_PBE0":-1.202,"CBM_PBE0":-1.202,"Eg_PBE0":0.0,"IsGap":0,"e":-86.728,"e_rel":2.118},{"full_name":"Ta4C3F2_ABA_HMX","name":"Ta4C3F2","n":3,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.011,"d":11.477,"VBM_PBE":-1.17,"CBM_PBE":-1.17,"Eg_PBE":0.0,"VBM_PBE0":-1.222,"CBM_PBE0":-1.222,"Eg_PBE0":0.0,"IsGap":0,"e":-87.237,"e_rel":1.608},{"full_name":"Ta4C3F2_ABA_HX","name":"Ta4C3F2","n":3,"M_label":"Ta","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.015,"d":11.395,"VBM_PBE":-1.157,"CBM_PBE":-1.157,"Eg_PBE":0.0,"VBM_PBE0":-1.376,"CBM_PBE0":-1.376,"Eg_PBE0":0.0,"IsGap":0,"e":-87.773,"e_rel":1.073},{"full_name":"Ti4C3F2_ABC_HM","name":"Ti4C3F2","n":3,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.053,"d":9.759,"VBM_PBE":-1.173,"CBM_PBE":-1.173,"Eg_PBE":0.0,"VBM_PBE0":-0.821,"CBM_PBE0":-0.821,"Eg_PBE0":0.0,"IsGap":0,"e":-77.349,"e_rel":0.0},{"full_name":"Ti4C3F2_ABC_HMX","name":"Ti4C3F2","n":3,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.031,"d":9.94,"VBM_PBE":-1.51,"CBM_PBE":-1.51,"Eg_PBE":0.0,"VBM_PBE0":-1.276,"CBM_PBE0":-1.276,"Eg_PBE0":0.0,"IsGap":0,"e":-76.922,"e_rel":0.427},{"full_name":"Ti4C3F2_ABC_HX","name":"Ti4C3F2","n":3,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.005,"d":10.107,"VBM_PBE":-1.958,"CBM_PBE":-1.958,"Eg_PBE":0.0,"VBM_PBE0":-2.227,"CBM_PBE0":-2.227,"Eg_PBE0":0.0,"IsGap":0,"e":-76.538,"e_rel":0.812},{"full_name":"Ti4C3F2_ABA_H","name":"Ti4C3F2","n":3,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.028,"d":10.364,"VBM_PBE":-1.03,"CBM_PBE":-1.03,"Eg_PBE":0.0,"VBM_PBE0":-0.71,"CBM_PBE0":-0.71,"Eg_PBE0":0.0,"IsGap":0,"e":-73.904,"e_rel":3.446},{"full_name":"Ti4C3F2_ABA_HMX","name":"Ti4C3F2","n":3,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.002,"d":10.548,"VBM_PBE":-1.569,"CBM_PBE":-1.569,"Eg_PBE":0.0,"VBM_PBE0":-1.503,"CBM_PBE0":-1.503,"Eg_PBE0":0.0,"IsGap":0,"e":-73.434,"e_rel":3.916},{"full_name":"Ti4C3F2_ABA_HX","name":"Ti4C3F2","n":3,"M_label":"Ti","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.967,"d":10.757,"VBM_PBE":-2.03,"CBM_PBE":-2.03,"Eg_PBE":0.0,"VBM_PBE0":-2.476,"CBM_PBE0":-2.476,"Eg_PBE0":0.0,"IsGap":0,"e":-73.027,"e_rel":4.323},{"full_name":"V4C3F2_ABC_HM","name":"V4C3F2","n":3,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.914,"d":9.638,"VBM_PBE":-1.883,"CBM_PBE":-1.883,"Eg_PBE":0.0,"VBM_PBE0":-2.468,"CBM_PBE0":-2.468,"Eg_PBE0":0.0,"IsGap":0,"e":-77.502,"e_rel":0.0},{"full_name":"V4C3F2_ABC_HMX","name":"V4C3F2","n":3,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.882,"d":9.832,"VBM_PBE":-1.859,"CBM_PBE":-1.859,"Eg_PBE":0.0,"VBM_PBE0":-2.259,"CBM_PBE0":-2.259,"Eg_PBE0":0.0,"IsGap":0,"e":-77.453,"e_rel":0.049},{"full_name":"V4C3F2_ABC_HX","name":"V4C3F2","n":3,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.851,"d":9.959,"VBM_PBE":-1.722,"CBM_PBE":-1.722,"Eg_PBE":0.0,"VBM_PBE0":-1.964,"CBM_PBE0":-1.964,"Eg_PBE0":0.0,"IsGap":0,"e":-77.513,"e_rel":-0.011},{"full_name":"V4C3F2_ABA_H","name":"V4C3F2","n":3,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.799,"d":10.581,"VBM_PBE":-1.781,"CBM_PBE":-1.781,"Eg_PBE":0.0,"VBM_PBE0":-1.985,"CBM_PBE0":-1.985,"Eg_PBE0":0.0,"IsGap":0,"e":-75.721,"e_rel":1.781},{"full_name":"V4C3F2_ABA_HMX","name":"V4C3F2","n":3,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.792,"d":10.591,"VBM_PBE":-1.918,"CBM_PBE":-1.918,"Eg_PBE":0.0,"VBM_PBE0":-2.178,"CBM_PBE0":-2.178,"Eg_PBE0":0.0,"IsGap":0,"e":-75.954,"e_rel":1.548},{"full_name":"V4C3F2_ABA_HX","name":"V4C3F2","n":3,"M_label":"V","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.786,"d":10.574,"VBM_PBE":-2.058,"CBM_PBE":-2.058,"Eg_PBE":0.0,"VBM_PBE0":-2.383,"CBM_PBE0":-2.383,"Eg_PBE0":0.0,"IsGap":0,"e":-76.206,"e_rel":1.296},{"full_name":"W4C3F2_ABC_HM","name":"W4C3F2","n":3,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.137,"d":10.094,"VBM_PBE":-1.247,"CBM_PBE":-1.247,"Eg_PBE":0.0,"VBM_PBE0":-1.418,"CBM_PBE0":-1.418,"Eg_PBE0":0.0,"IsGap":0,"e":-86.047,"e_rel":0.0},{"full_name":"W4C3F2_ABC_HMX","name":"W4C3F2","n":3,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.089,"d":10.364,"VBM_PBE":-1.396,"CBM_PBE":-1.396,"Eg_PBE":0.0,"VBM_PBE0":-1.545,"CBM_PBE0":-1.545,"Eg_PBE0":0.0,"IsGap":0,"e":-85.926,"e_rel":0.121},{"full_name":"W4C3F2_ABC_HX","name":"W4C3F2","n":3,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.038,"d":10.6,"VBM_PBE":-1.152,"CBM_PBE":-1.152,"Eg_PBE":0.0,"VBM_PBE0":-1.418,"CBM_PBE0":-1.418,"Eg_PBE0":0.0,"IsGap":0,"e":-85.926,"e_rel":0.121},{"full_name":"W4C3F2_ABA_H","name":"W4C3F2","n":3,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.885,"d":11.626,"VBM_PBE":-1.242,"CBM_PBE":-1.242,"Eg_PBE":0.0,"VBM_PBE0":-1.513,"CBM_PBE0":-1.513,"Eg_PBE0":0.0,"IsGap":0,"e":-87.838,"e_rel":-1.791},{"full_name":"W4C3F2_ABA_HMX","name":"W4C3F2","n":3,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.891,"d":11.605,"VBM_PBE":-0.849,"CBM_PBE":-0.849,"Eg_PBE":0.0,"VBM_PBE0":-1.026,"CBM_PBE0":-1.026,"Eg_PBE0":0.0,"IsGap":0,"e":-87.836,"e_rel":-1.788},{"full_name":"W4C3F2_ABA_HX","name":"W4C3F2","n":3,"M_label":"W","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.899,"d":11.586,"VBM_PBE":-0.525,"CBM_PBE":-0.525,"Eg_PBE":0.0,"VBM_PBE0":-0.679,"CBM_PBE0":-0.679,"Eg_PBE0":0.0,"IsGap":0,"e":-87.749,"e_rel":-1.701},{"full_name":"Y4C3F2_ABC_HM","name":"Y4C3F2","n":3,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.534,"d":11.247,"VBM_PBE":-1.916,"CBM_PBE":-1.916,"Eg_PBE":0.0,"VBM_PBE0":-2.032,"CBM_PBE0":-2.032,"Eg_PBE0":0.0,"IsGap":0,"e":-68.842,"e_rel":0.0},{"full_name":"Y4C3F2_ABC_HMX","name":"Y4C3F2","n":3,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.525,"d":11.338,"VBM_PBE":-2.116,"CBM_PBE":-2.116,"Eg_PBE":0.0,"VBM_PBE0":-2.078,"CBM_PBE0":-2.078,"Eg_PBE0":0.0,"IsGap":0,"e":-68.331,"e_rel":0.511},{"full_name":"Y4C3F2_ABC_HX","name":"Y4C3F2","n":3,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.51,"d":11.485,"VBM_PBE":-2.314,"CBM_PBE":-2.314,"Eg_PBE":0.0,"VBM_PBE0":-2.205,"CBM_PBE0":-2.205,"Eg_PBE0":0.0,"IsGap":0,"e":-67.845,"e_rel":0.997},{"full_name":"Y4C3F2_ABA_H","name":"Y4C3F2","n":3,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.474,"d":11.93,"VBM_PBE":-1.367,"CBM_PBE":-1.367,"Eg_PBE":0.0,"VBM_PBE0":-1.357,"CBM_PBE0":-1.357,"Eg_PBE0":0.0,"IsGap":0,"e":-66.227,"e_rel":2.615},{"full_name":"Y4C3F2_ABA_HMX","name":"Y4C3F2","n":3,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.498,"d":11.76,"VBM_PBE":-1.561,"CBM_PBE":-1.561,"Eg_PBE":0.0,"VBM_PBE0":-1.426,"CBM_PBE0":-1.426,"Eg_PBE0":0.0,"IsGap":0,"e":-65.776,"e_rel":3.067},{"full_name":"Y4C3F2_ABA_HX","name":"Y4C3F2","n":3,"M_label":"Y","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.476,"d":11.92,"VBM_PBE":-1.846,"CBM_PBE":-1.846,"Eg_PBE":0.0,"VBM_PBE0":-1.727,"CBM_PBE0":-1.727,"Eg_PBE0":0.0,"IsGap":0,"e":-65.317,"e_rel":3.525},{"full_name":"Zr4C3F2_ABC_HM","name":"Zr4C3F2","n":3,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.325,"d":10.551,"VBM_PBE":-0.713,"CBM_PBE":-0.713,"Eg_PBE":0.0,"VBM_PBE0":-0.393,"CBM_PBE0":-0.393,"Eg_PBE0":0.0,"IsGap":0,"e":-80.132,"e_rel":0.0},{"full_name":"Zr4C3F2_ABC_HMX","name":"Zr4C3F2","n":3,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.299,"d":10.744,"VBM_PBE":-1.152,"CBM_PBE":-1.152,"Eg_PBE":0.0,"VBM_PBE0":-0.453,"CBM_PBE0":-0.453,"Eg_PBE0":0.0,"IsGap":0,"e":-79.799,"e_rel":0.333},{"full_name":"Zr4C3F2_ABC_HX","name":"Zr4C3F2","n":3,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.274,"d":10.914,"VBM_PBE":-1.617,"CBM_PBE":-1.617,"Eg_PBE":0.0,"VBM_PBE0":-1.816,"CBM_PBE0":-1.816,"Eg_PBE0":0.0,"IsGap":0,"e":-79.485,"e_rel":0.646},{"full_name":"Zr4C3F2_ABA_H","name":"Zr4C3F2","n":3,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.283,"d":11.24,"VBM_PBE":-0.629,"CBM_PBE":-0.629,"Eg_PBE":0.0,"VBM_PBE0":-0.259,"CBM_PBE0":-0.259,"Eg_PBE0":0.0,"IsGap":0,"e":-76.313,"e_rel":3.819},{"full_name":"Zr4C3F2_ABA_HMX","name":"Zr4C3F2","n":3,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.255,"d":11.416,"VBM_PBE":-1.148,"CBM_PBE":-1.148,"Eg_PBE":0.0,"VBM_PBE0":-1.041,"CBM_PBE0":-1.041,"Eg_PBE0":0.0,"IsGap":0,"e":-75.963,"e_rel":4.169},{"full_name":"Zr4C3F2_ABA_HX","name":"Zr4C3F2","n":3,"M_label":"Zr","X_label":"C","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.235,"d":11.537,"VBM_PBE":-1.719,"CBM_PBE":-1.719,"Eg_PBE":0.0,"VBM_PBE0":-1.71,"CBM_PBE0":-1.71,"Eg_PBE0":0.0,"IsGap":0,"e":-75.691,"e_rel":4.441},{"full_name":"Cr4N3F2_ABC_HM","name":"Cr4N3F2","n":3,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.93,"d":9.534,"VBM_PBE":-1.248,"CBM_PBE":-1.248,"Eg_PBE":0.0,"VBM_PBE0":-0.69,"CBM_PBE0":-0.69,"Eg_PBE0":0.0,"IsGap":0,"e":-75.953,"e_rel":0.0},{"full_name":"Cr4N3F2_ABC_HMX","name":"Cr4N3F2","n":3,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.853,"d":9.827,"VBM_PBE":-2.046,"CBM_PBE":-2.046,"Eg_PBE":0.0,"VBM_PBE0":-3.051,"CBM_PBE0":-3.051,"Eg_PBE0":0.0,"IsGap":0,"e":-75.117,"e_rel":0.836},{"full_name":"Cr4N3F2_ABC_HX","name":"Cr4N3F2","n":3,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.811,"d":10.119,"VBM_PBE":-2.41,"CBM_PBE":-2.41,"Eg_PBE":0.0,"VBM_PBE0":-2.152,"CBM_PBE0":-2.152,"Eg_PBE0":0.0,"IsGap":0,"e":-74.473,"e_rel":1.48},{"full_name":"Cr4N3F2_ABA_H","name":"Cr4N3F2","n":3,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.658,"d":10.443,"VBM_PBE":-1.467,"CBM_PBE":-1.467,"Eg_PBE":0.0,"VBM_PBE0":-1.611,"CBM_PBE0":-1.611,"Eg_PBE0":0.0,"IsGap":0,"e":-75.63,"e_rel":0.323},{"full_name":"Cr4N3F2_ABA_HMX","name":"Cr4N3F2","n":3,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.665,"d":10.478,"VBM_PBE":-1.615,"CBM_PBE":-1.615,"Eg_PBE":0.0,"VBM_PBE0":-1.72,"CBM_PBE0":-1.72,"Eg_PBE0":0.0,"IsGap":0,"e":-75.496,"e_rel":0.457},{"full_name":"Cr4N3F2_ABA_HX","name":"Cr4N3F2","n":3,"M_label":"Cr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.668,"d":10.54,"VBM_PBE":-1.884,"CBM_PBE":-1.884,"Eg_PBE":0.0,"VBM_PBE0":-2.91,"CBM_PBE0":-2.91,"Eg_PBE0":0.0,"IsGap":0,"e":-75.318,"e_rel":0.635},{"full_name":"Hf4N3F2_ABC_HM","name":"Hf4N3F2","n":3,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.148,"d":10.604,"VBM_PBE":0.316,"CBM_PBE":0.316,"Eg_PBE":0.0,"VBM_PBE0":0.428,"CBM_PBE0":0.428,"Eg_PBE0":0.0,"IsGap":0,"e":-87.049,"e_rel":0.0},{"full_name":"Hf4N3F2_ABC_HMX","name":"Hf4N3F2","n":3,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.137,"d":10.697,"VBM_PBE":0.101,"CBM_PBE":0.101,"Eg_PBE":0.0,"VBM_PBE0":0.027,"CBM_PBE0":0.027,"Eg_PBE0":0.0,"IsGap":0,"e":-87.238,"e_rel":-0.188},{"full_name":"Hf4N3F2_ABC_HX","name":"Hf4N3F2","n":3,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.114,"d":10.842,"VBM_PBE":-0.279,"CBM_PBE":-0.279,"Eg_PBE":0.0,"VBM_PBE0":-0.282,"CBM_PBE0":-0.282,"Eg_PBE0":0.0,"IsGap":0,"e":-87.453,"e_rel":-0.403},{"full_name":"Hf4N3F2_ABA_H","name":"Hf4N3F2","n":3,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.037,"d":11.621,"VBM_PBE":-0.571,"CBM_PBE":-0.571,"Eg_PBE":0.0,"VBM_PBE0":-0.724,"CBM_PBE0":-0.724,"Eg_PBE0":0.0,"IsGap":0,"e":-84.699,"e_rel":2.35},{"full_name":"Hf4N3F2_ABA_HMX","name":"Hf4N3F2","n":3,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.045,"d":11.57,"VBM_PBE":-0.669,"CBM_PBE":-0.669,"Eg_PBE":0.0,"VBM_PBE0":-0.801,"CBM_PBE0":-0.801,"Eg_PBE0":0.0,"IsGap":0,"e":-85.013,"e_rel":2.036},{"full_name":"Hf4N3F2_ABA_HX","name":"Hf4N3F2","n":3,"M_label":"Hf","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.05,"d":11.533,"VBM_PBE":-0.53,"CBM_PBE":-0.53,"Eg_PBE":0.0,"VBM_PBE0":-0.621,"CBM_PBE0":-0.621,"Eg_PBE0":0.0,"IsGap":0,"e":-85.315,"e_rel":1.734},{"full_name":"Mo4N3F2_ABC_HM","name":"Mo4N3F2","n":3,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.793,"d":11.879,"VBM_PBE":-1.202,"CBM_PBE":-1.202,"Eg_PBE":0.0,"VBM_PBE0":-1.419,"CBM_PBE0":-1.419,"Eg_PBE0":0.0,"IsGap":0,"e":-77.486,"e_rel":0.0},{"full_name":"Mo4N3F2_ABC_HMX","name":"Mo4N3F2","n":3,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.798,"d":11.944,"VBM_PBE":-0.913,"CBM_PBE":-0.913,"Eg_PBE":0.0,"VBM_PBE0":-1.19,"CBM_PBE0":-1.19,"Eg_PBE0":0.0,"IsGap":0,"e":-77.141,"e_rel":0.345},{"full_name":"Mo4N3F2_ABC_HX","name":"Mo4N3F2","n":3,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.805,"d":11.972,"VBM_PBE":-0.755,"CBM_PBE":-0.755,"Eg_PBE":0.0,"VBM_PBE0":-0.904,"CBM_PBE0":-0.904,"Eg_PBE0":0.0,"IsGap":0,"e":-76.774,"e_rel":0.712},{"full_name":"Mo4N3F2_ABA_H","name":"Mo4N3F2","n":3,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.837,"d":11.563,"VBM_PBE":-0.803,"CBM_PBE":-0.803,"Eg_PBE":0.0,"VBM_PBE0":-1.019,"CBM_PBE0":-1.019,"Eg_PBE0":0.0,"IsGap":0,"e":-79.019,"e_rel":-1.533},{"full_name":"Mo4N3F2_ABA_HMX","name":"Mo4N3F2","n":3,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.836,"d":11.659,"VBM_PBE":-1.014,"CBM_PBE":-1.014,"Eg_PBE":0.0,"VBM_PBE0":-1.259,"CBM_PBE0":-1.259,"Eg_PBE0":0.0,"IsGap":0,"e":-78.562,"e_rel":-1.076},{"full_name":"Mo4N3F2_ABA_HX","name":"Mo4N3F2","n":3,"M_label":"Mo","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.84,"d":11.7,"VBM_PBE":-0.938,"CBM_PBE":-0.938,"Eg_PBE":0.0,"VBM_PBE0":-1.17,"CBM_PBE0":-1.17,"Eg_PBE0":0.0,"IsGap":0,"e":-78.124,"e_rel":-0.638},{"full_name":"Nb4N3F2_ABC_HM","name":"Nb4N3F2","n":3,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.204,"d":9.914,"VBM_PBE":-0.867,"CBM_PBE":-0.867,"Eg_PBE":0.0,"VBM_PBE0":-0.903,"CBM_PBE0":-0.903,"Eg_PBE0":0.0,"IsGap":0,"e":-81.0,"e_rel":0.0},{"full_name":"Nb4N3F2_ABC_HMX","name":"Nb4N3F2","n":3,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.009,"d":11.072,"VBM_PBE":-0.719,"CBM_PBE":-0.719,"Eg_PBE":0.0,"VBM_PBE0":-0.761,"CBM_PBE0":-0.761,"Eg_PBE0":0.0,"IsGap":0,"e":-80.701,"e_rel":0.299},{"full_name":"Nb4N3F2_ABC_HX","name":"Nb4N3F2","n":3,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.97,"d":11.341,"VBM_PBE":-0.362,"CBM_PBE":-0.362,"Eg_PBE":0.0,"VBM_PBE0":-0.235,"CBM_PBE0":-0.235,"Eg_PBE0":0.0,"IsGap":0,"e":-80.832,"e_rel":0.168},{"full_name":"Nb4N3F2_ABA_H","name":"Nb4N3F2","n":3,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.912,"d":11.803,"VBM_PBE":-1.225,"CBM_PBE":-1.225,"Eg_PBE":0.0,"VBM_PBE0":-1.332,"CBM_PBE0":-1.332,"Eg_PBE0":0.0,"IsGap":0,"e":-81.723,"e_rel":-0.723},{"full_name":"Nb4N3F2_ABA_HMX","name":"Nb4N3F2","n":3,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.928,"d":11.713,"VBM_PBE":-0.513,"CBM_PBE":-0.513,"Eg_PBE":0.0,"VBM_PBE0":-0.549,"CBM_PBE0":-0.549,"Eg_PBE0":0.0,"IsGap":0,"e":-81.785,"e_rel":-0.785},{"full_name":"Nb4N3F2_ABA_HX","name":"Nb4N3F2","n":3,"M_label":"Nb","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.945,"d":11.61,"VBM_PBE":-0.05,"CBM_PBE":-0.05,"Eg_PBE":0.0,"VBM_PBE0":0.06,"CBM_PBE0":0.06,"Eg_PBE0":0.0,"IsGap":0,"e":-81.821,"e_rel":-0.821},{"full_name":"Sc4N3F2_ABC_HM","name":"Sc4N3F2","n":3,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.168,"d":10.059,"VBM_PBE":-0.586,"CBM_PBE":-0.586,"Eg_PBE":0.0,"VBM_PBE0":-0.056,"CBM_PBE0":-0.056,"Eg_PBE0":0.0,"IsGap":0,"e":-76.494,"e_rel":0.0},{"full_name":"Sc4N3F2_ABC_HMX","name":"Sc4N3F2","n":3,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.144,"d":10.255,"VBM_PBE":-1.063,"CBM_PBE":-1.063,"Eg_PBE":0.0,"VBM_PBE0":-0.642,"CBM_PBE0":-0.642,"Eg_PBE0":0.0,"IsGap":0,"e":-75.932,"e_rel":0.562},{"full_name":"Sc4N3F2_ABC_HX","name":"Sc4N3F2","n":3,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.124,"d":10.414,"VBM_PBE":-1.456,"CBM_PBE":-1.456,"Eg_PBE":0.0,"VBM_PBE0":-1.009,"CBM_PBE0":-1.009,"Eg_PBE0":0.0,"IsGap":0,"e":-75.369,"e_rel":1.125},{"full_name":"Sc4N3F2_ABA_H","name":"Sc4N3F2","n":3,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.121,"d":10.673,"VBM_PBE":-0.641,"CBM_PBE":-0.641,"Eg_PBE":0.0,"VBM_PBE0":0.19,"CBM_PBE0":0.19,"Eg_PBE0":0.0,"IsGap":0,"e":-73.688,"e_rel":2.805},{"full_name":"Sc4N3F2_ABA_HMX","name":"Sc4N3F2","n":3,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.101,"d":10.823,"VBM_PBE":-1.021,"CBM_PBE":-1.021,"Eg_PBE":0.0,"VBM_PBE0":-0.307,"CBM_PBE0":-0.307,"Eg_PBE0":0.0,"IsGap":0,"e":-73.142,"e_rel":3.352},{"full_name":"Sc4N3F2_ABA_HX","name":"Sc4N3F2","n":3,"M_label":"Sc","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.077,"d":10.98,"VBM_PBE":-1.377,"CBM_PBE":-1.377,"Eg_PBE":0.0,"VBM_PBE0":-0.936,"CBM_PBE0":-0.936,"Eg_PBE0":0.0,"IsGap":0,"e":-72.609,"e_rel":3.885},{"full_name":"Ta4N3F2_ABC_HM","name":"Ta4N3F2","n":3,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.015,"d":10.866,"VBM_PBE":-0.541,"CBM_PBE":-0.541,"Eg_PBE":0.0,"VBM_PBE0":-0.615,"CBM_PBE0":-0.615,"Eg_PBE0":0.0,"IsGap":0,"e":-86.914,"e_rel":0.0},{"full_name":"Ta4N3F2_ABC_HMX","name":"Ta4N3F2","n":3,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.925,"d":11.545,"VBM_PBE":-0.038,"CBM_PBE":-0.038,"Eg_PBE":0.0,"VBM_PBE0":-0.003,"CBM_PBE0":-0.003,"Eg_PBE0":0.0,"IsGap":0,"e":-86.969,"e_rel":-0.055},{"full_name":"Ta4N3F2_ABC_HX","name":"Ta4N3F2","n":3,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.94,"d":11.436,"VBM_PBE":0.42,"CBM_PBE":0.42,"Eg_PBE":0.0,"VBM_PBE0":0.558,"CBM_PBE0":0.558,"Eg_PBE0":0.0,"IsGap":0,"e":-87.297,"e_rel":-0.384},{"full_name":"Ta4N3F2_ABA_H","name":"Ta4N3F2","n":3,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.888,"d":11.873,"VBM_PBE":-0.7,"CBM_PBE":-0.7,"Eg_PBE":0.0,"VBM_PBE0":-0.858,"CBM_PBE0":-0.858,"Eg_PBE0":0.0,"IsGap":0,"e":-88.597,"e_rel":-1.683},{"full_name":"Ta4N3F2_ABA_HMX","name":"Ta4N3F2","n":3,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.904,"d":11.779,"VBM_PBE":-0.015,"CBM_PBE":-0.015,"Eg_PBE":0.0,"VBM_PBE0":-0.046,"CBM_PBE0":-0.046,"Eg_PBE0":0.0,"IsGap":0,"e":-88.661,"e_rel":-1.747},{"full_name":"Ta4N3F2_ABA_HX","name":"Ta4N3F2","n":3,"M_label":"Ta","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.923,"d":11.661,"VBM_PBE":0.658,"CBM_PBE":0.658,"Eg_PBE":0.0,"VBM_PBE0":0.753,"CBM_PBE0":0.753,"Eg_PBE0":0.0,"IsGap":0,"e":-88.671,"e_rel":-1.757},{"full_name":"Ti4N3F2_ABC_HM","name":"Ti4N3F2","n":3,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.977,"d":9.775,"VBM_PBE":-0.665,"CBM_PBE":-0.665,"Eg_PBE":0.0,"VBM_PBE0":-0.52,"CBM_PBE0":-0.52,"Eg_PBE0":0.0,"IsGap":0,"e":-79.424,"e_rel":0.0},{"full_name":"Ti4N3F2_ABC_HMX","name":"Ti4N3F2","n":3,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.956,"d":9.903,"VBM_PBE":-0.879,"CBM_PBE":-0.879,"Eg_PBE":0.0,"VBM_PBE0":-0.881,"CBM_PBE0":-0.881,"Eg_PBE0":0.0,"IsGap":0,"e":-79.326,"e_rel":0.098},{"full_name":"Ti4N3F2_ABC_HX","name":"Ti4N3F2","n":3,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.921,"d":10.111,"VBM_PBE":-1.096,"CBM_PBE":-1.096,"Eg_PBE":0.0,"VBM_PBE0":-1.22,"CBM_PBE0":-1.22,"Eg_PBE0":0.0,"IsGap":0,"e":-79.272,"e_rel":0.153},{"full_name":"Ti4N3F2_ABA_H","name":"Ti4N3F2","n":3,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.882,"d":10.66,"VBM_PBE":-0.919,"CBM_PBE":-0.919,"Eg_PBE":0.0,"VBM_PBE0":-0.764,"CBM_PBE0":-0.764,"Eg_PBE0":0.0,"IsGap":0,"e":-77.37,"e_rel":2.054},{"full_name":"Ti4N3F2_ABA_HMX","name":"Ti4N3F2","n":3,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.874,"d":10.676,"VBM_PBE":-1.174,"CBM_PBE":-1.174,"Eg_PBE":0.0,"VBM_PBE0":-1.011,"CBM_PBE0":-1.011,"Eg_PBE0":0.0,"IsGap":0,"e":-77.462,"e_rel":1.962},{"full_name":"Ti4N3F2_ABA_HX","name":"Ti4N3F2","n":3,"M_label":"Ti","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.868,"d":10.678,"VBM_PBE":-1.411,"CBM_PBE":-1.411,"Eg_PBE":0.0,"VBM_PBE0":-1.334,"CBM_PBE0":-1.334,"Eg_PBE0":0.0,"IsGap":0,"e":-77.566,"e_rel":1.859},{"full_name":"V4N3F2_ABC_HM","name":"V4N3F2","n":3,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.926,"d":9.364,"VBM_PBE":-1.587,"CBM_PBE":-1.587,"Eg_PBE":0.0,"VBM_PBE0":-2.339,"CBM_PBE0":-2.339,"Eg_PBE0":0.0,"IsGap":0,"e":-78.163,"e_rel":0.0},{"full_name":"V4N3F2_ABC_HMX","name":"V4N3F2","n":3,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.848,"d":9.821,"VBM_PBE":-1.432,"CBM_PBE":-1.432,"Eg_PBE":0.0,"VBM_PBE0":-1.686,"CBM_PBE0":-1.686,"Eg_PBE0":0.0,"IsGap":0,"e":-77.886,"e_rel":0.277},{"full_name":"V4N3F2_ABC_HX","name":"V4N3F2","n":3,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.792,"d":10.154,"VBM_PBE":-1.1,"CBM_PBE":-1.1,"Eg_PBE":0.0,"VBM_PBE0":-2.211,"CBM_PBE0":-2.211,"Eg_PBE0":0.0,"IsGap":0,"e":-77.782,"e_rel":0.381},{"full_name":"V4N3F2_ABA_H","name":"V4N3F2","n":3,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.706,"d":10.662,"VBM_PBE":-1.104,"CBM_PBE":-1.104,"Eg_PBE":0.0,"VBM_PBE0":-1.741,"CBM_PBE0":-1.741,"Eg_PBE0":0.0,"IsGap":0,"e":-78.535,"e_rel":-0.372},{"full_name":"V4N3F2_ABA_HMX","name":"V4N3F2","n":3,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.71,"d":10.627,"VBM_PBE":-0.808,"CBM_PBE":-0.808,"Eg_PBE":0.0,"VBM_PBE0":-1.153,"CBM_PBE0":-1.153,"Eg_PBE0":0.0,"IsGap":0,"e":-78.723,"e_rel":-0.56},{"full_name":"V4N3F2_ABA_HX","name":"V4N3F2","n":3,"M_label":"V","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.714,"d":10.586,"VBM_PBE":-0.448,"CBM_PBE":-0.448,"Eg_PBE":0.0,"VBM_PBE0":-0.394,"CBM_PBE0":-0.394,"Eg_PBE0":0.0,"IsGap":0,"e":-78.86,"e_rel":-0.697},{"full_name":"W4N3F2_ABC_HM","name":"W4N3F2","n":3,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":2.782,"d":12.182,"VBM_PBE":-0.928,"CBM_PBE":-0.928,"Eg_PBE":0.0,"VBM_PBE0":-1.308,"CBM_PBE0":-1.308,"Eg_PBE0":0.0,"IsGap":0,"e":-84.03,"e_rel":0.0},{"full_name":"W4N3F2_ABC_HMX","name":"W4N3F2","n":3,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":2.785,"d":12.273,"VBM_PBE":-0.849,"CBM_PBE":-0.849,"Eg_PBE":0.0,"VBM_PBE0":-0.997,"CBM_PBE0":-0.997,"Eg_PBE0":0.0,"IsGap":0,"e":-83.634,"e_rel":0.396},{"full_name":"W4N3F2_ABC_HX","name":"W4N3F2","n":3,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":2.789,"d":12.335,"VBM_PBE":-0.711,"CBM_PBE":-0.711,"Eg_PBE":0.0,"VBM_PBE0":-0.89,"CBM_PBE0":-0.89,"Eg_PBE0":0.0,"IsGap":0,"e":-83.204,"e_rel":0.826},{"full_name":"W4N3F2_ABA_H","name":"W4N3F2","n":3,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":2.824,"d":11.861,"VBM_PBE":-0.723,"CBM_PBE":-0.723,"Eg_PBE":0.0,"VBM_PBE0":-0.934,"CBM_PBE0":-0.934,"Eg_PBE0":0.0,"IsGap":0,"e":-85.502,"e_rel":-1.472},{"full_name":"W4N3F2_ABA_HMX","name":"W4N3F2","n":3,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":2.827,"d":11.916,"VBM_PBE":-0.893,"CBM_PBE":-0.893,"Eg_PBE":0.0,"VBM_PBE0":-1.113,"CBM_PBE0":-1.113,"Eg_PBE0":0.0,"IsGap":0,"e":-85.073,"e_rel":-1.043},{"full_name":"W4N3F2_ABA_HX","name":"W4N3F2","n":3,"M_label":"W","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":2.827,"d":12.001,"VBM_PBE":-0.966,"CBM_PBE":-0.966,"Eg_PBE":0.0,"VBM_PBE0":-1.174,"CBM_PBE0":-1.174,"Eg_PBE0":0.0,"IsGap":0,"e":-84.582,"e_rel":-0.552},{"full_name":"Y4N3F2_ABC_HM","name":"Y4N3F2","n":3,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.447,"d":10.857,"VBM_PBE":-0.242,"CBM_PBE":-0.242,"Eg_PBE":0.0,"VBM_PBE0":0.168,"CBM_PBE0":0.168,"Eg_PBE0":0.0,"IsGap":0,"e":-75.775,"e_rel":0.0},{"full_name":"Y4N3F2_ABC_HMX","name":"Y4N3F2","n":3,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.422,"d":11.05,"VBM_PBE":-0.707,"CBM_PBE":-0.707,"Eg_PBE":0.0,"VBM_PBE0":-0.388,"CBM_PBE0":-0.388,"Eg_PBE0":0.0,"IsGap":0,"e":-75.289,"e_rel":0.487},{"full_name":"Y4N3F2_ABC_HX","name":"Y4N3F2","n":3,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.395,"d":11.245,"VBM_PBE":-1.079,"CBM_PBE":-1.079,"Eg_PBE":0.0,"VBM_PBE0":-0.773,"CBM_PBE0":-0.773,"Eg_PBE0":0.0,"IsGap":0,"e":-74.8,"e_rel":0.975},{"full_name":"Y4N3F2_ABA_H","name":"Y4N3F2","n":3,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.387,"d":11.509,"VBM_PBE":-0.29,"CBM_PBE":-0.29,"Eg_PBE":0.0,"VBM_PBE0":0.353,"CBM_PBE0":0.353,"Eg_PBE0":0.0,"IsGap":0,"e":-72.963,"e_rel":2.812},{"full_name":"Y4N3F2_ABA_HMX","name":"Y4N3F2","n":3,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.36,"d":11.673,"VBM_PBE":-0.644,"CBM_PBE":-0.644,"Eg_PBE":0.0,"VBM_PBE0":-0.096,"CBM_PBE0":-0.096,"Eg_PBE0":0.0,"IsGap":0,"e":-72.523,"e_rel":3.253},{"full_name":"Y4N3F2_ABA_HX","name":"Y4N3F2","n":3,"M_label":"Y","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.334,"d":11.804,"VBM_PBE":-0.965,"CBM_PBE":-0.965,"Eg_PBE":0.0,"VBM_PBE0":-0.498,"CBM_PBE0":-0.498,"Eg_PBE0":0.0,"IsGap":0,"e":-72.113,"e_rel":3.663},{"full_name":"Zr4N3F2_ABC_HM","name":"Zr4N3F2","n":3,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HM","a":3.219,"d":10.667,"VBM_PBE":-0.379,"CBM_PBE":-0.379,"Eg_PBE":0.0,"VBM_PBE0":-0.249,"CBM_PBE0":-0.249,"Eg_PBE0":0.0,"IsGap":0,"e":-81.568,"e_rel":0.0},{"full_name":"Zr4N3F2_ABC_HMX","name":"Zr4N3F2","n":3,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HMX","a":3.204,"d":10.757,"VBM_PBE":-0.458,"CBM_PBE":-0.458,"Eg_PBE":0.0,"VBM_PBE0":-0.419,"CBM_PBE0":-0.419,"Eg_PBE0":0.0,"IsGap":0,"e":-81.633,"e_rel":-0.065},{"full_name":"Zr4N3F2_ABC_HX","name":"Zr4N3F2","n":3,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABC","hollow_label":"HX","a":3.174,"d":10.939,"VBM_PBE":-0.76,"CBM_PBE":-0.76,"Eg_PBE":0.0,"VBM_PBE0":-0.789,"CBM_PBE0":-0.789,"Eg_PBE0":0.0,"IsGap":0,"e":-81.723,"e_rel":-0.154},{"full_name":"Zr4N3F2_ABA_H","name":"Zr4N3F2","n":3,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"H","a":3.096,"d":11.704,"VBM_PBE":-0.971,"CBM_PBE":-0.971,"Eg_PBE":0.0,"VBM_PBE0":-1.134,"CBM_PBE0":-1.134,"Eg_PBE0":0.0,"IsGap":0,"e":-79.178,"e_rel":2.39},{"full_name":"Zr4N3F2_ABA_HMX","name":"Zr4N3F2","n":3,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HMX","a":3.106,"d":11.649,"VBM_PBE":-1.063,"CBM_PBE":-1.063,"Eg_PBE":0.0,"VBM_PBE0":-1.246,"CBM_PBE0":-1.246,"Eg_PBE0":0.0,"IsGap":0,"e":-79.416,"e_rel":2.152},{"full_name":"Zr4N3F2_ABA_HX","name":"Zr4N3F2","n":3,"M_label":"Zr","X_label":"N","T_label":"F","stack_label":"ABA","hollow_label":"HX","a":3.114,"d":11.592,"VBM_PBE":-1.188,"CBM_PBE":-1.188,"Eg_PBE":0.0,"VBM_PBE0":-1.349,"CBM_PBE0":-1.349,"Eg_PBE0":0.0,"IsGap":0,"e":-79.636,"e_rel":1.933},{"full_name":"Cr4C3H2_ABC_HM","name":"Cr4C3H2","n":3,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.905,"d":8.694,"VBM_PBE":-1.696,"CBM_PBE":-1.696,"Eg_PBE":0.0,"VBM_PBE0":-2.232,"CBM_PBE0":-2.232,"Eg_PBE0":0.0,"IsGap":0,"e":-71.903,"e_rel":0.0},{"full_name":"Cr4C3H2_ABC_HMX","name":"Cr4C3H2","n":3,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.826,"d":9.114,"VBM_PBE":-1.683,"CBM_PBE":-1.683,"Eg_PBE":0.0,"VBM_PBE0":-1.987,"CBM_PBE0":-1.987,"Eg_PBE0":0.0,"IsGap":0,"e":-71.475,"e_rel":0.428},{"full_name":"Cr4C3H2_ABC_HX","name":"Cr4C3H2","n":3,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.8,"d":9.344,"VBM_PBE":-1.696,"CBM_PBE":-1.696,"Eg_PBE":0.0,"VBM_PBE0":-1.571,"CBM_PBE0":-1.571,"Eg_PBE0":0.0,"IsGap":0,"e":-71.198,"e_rel":0.705},{"full_name":"Cr4C3H2_ABA_H","name":"Cr4C3H2","n":3,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.677,"d":9.792,"VBM_PBE":-1.279,"CBM_PBE":-1.279,"Eg_PBE":0.0,"VBM_PBE0":-1.322,"CBM_PBE0":-1.322,"Eg_PBE0":0.0,"IsGap":0,"e":-72.391,"e_rel":-0.488},{"full_name":"Cr4C3H2_ABA_HMX","name":"Cr4C3H2","n":3,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.673,"d":9.861,"VBM_PBE":-1.217,"CBM_PBE":-1.217,"Eg_PBE":0.0,"VBM_PBE0":-1.412,"CBM_PBE0":-1.412,"Eg_PBE0":0.0,"IsGap":0,"e":-72.187,"e_rel":-0.283},{"full_name":"Cr4C3H2_ABA_HX","name":"Cr4C3H2","n":3,"M_label":"Cr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.664,"d":9.975,"VBM_PBE":-1.158,"CBM_PBE":-1.158,"Eg_PBE":0.0,"VBM_PBE0":-1.572,"CBM_PBE0":-1.572,"Eg_PBE0":0.0,"IsGap":0,"e":-71.98,"e_rel":-0.077},{"full_name":"Hf4C3H2_ABC_HM","name":"Hf4C3H2","n":3,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.289,"d":9.831,"VBM_PBE":-0.746,"CBM_PBE":-0.746,"Eg_PBE":0.0,"VBM_PBE0":-0.395,"CBM_PBE0":-0.395,"Eg_PBE0":0.0,"IsGap":0,"e":-80.803,"e_rel":0.0},{"full_name":"Hf4C3H2_ABC_HMX","name":"Hf4C3H2","n":3,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.266,"d":10.067,"VBM_PBE":-1.039,"CBM_PBE":-1.039,"Eg_PBE":0.0,"VBM_PBE0":-0.784,"CBM_PBE0":-0.784,"Eg_PBE0":0.0,"IsGap":0,"e":-80.462,"e_rel":0.34},{"full_name":"Hf4C3H2_ABC_HX","name":"Hf4C3H2","n":3,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.242,"d":10.335,"VBM_PBE":-1.41,"CBM_PBE":-1.41,"Eg_PBE":0.0,"VBM_PBE0":-1.402,"CBM_PBE0":-1.402,"Eg_PBE0":0.0,"IsGap":0,"e":-80.152,"e_rel":0.651},{"full_name":"Hf4C3H2_ABA_H","name":"Hf4C3H2","n":3,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.26,"d":10.531,"VBM_PBE":-0.736,"CBM_PBE":-0.736,"Eg_PBE":0.0,"VBM_PBE0":-0.372,"CBM_PBE0":-0.372,"Eg_PBE0":0.0,"IsGap":0,"e":-76.506,"e_rel":4.296},{"full_name":"Hf4C3H2_ABA_HMX","name":"Hf4C3H2","n":3,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.226,"d":10.815,"VBM_PBE":-1.115,"CBM_PBE":-1.115,"Eg_PBE":0.0,"VBM_PBE0":-1.324,"CBM_PBE0":-0.664,"Eg_PBE0":0.66,"IsGap":1,"e":-76.216,"e_rel":4.586},{"full_name":"Hf4C3H2_ABA_HX","name":"Hf4C3H2","n":3,"M_label":"Hf","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.191,"d":11.054,"VBM_PBE":-1.619,"CBM_PBE":-1.619,"Eg_PBE":0.0,"VBM_PBE0":-1.755,"CBM_PBE0":-1.755,"Eg_PBE0":0.0,"IsGap":0,"e":-75.993,"e_rel":4.81},{"full_name":"Mo4C3H2_ABC_HM","name":"Mo4C3H2","n":3,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.1,"d":9.436,"VBM_PBE":-1.348,"CBM_PBE":-1.348,"Eg_PBE":0.0,"VBM_PBE0":-1.414,"CBM_PBE0":-1.414,"Eg_PBE0":0.0,"IsGap":0,"e":-76.132,"e_rel":0.0},{"full_name":"Mo4C3H2_ABC_HMX","name":"Mo4C3H2","n":3,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.077,"d":9.63,"VBM_PBE":-1.254,"CBM_PBE":-1.254,"Eg_PBE":0.0,"VBM_PBE0":-1.313,"CBM_PBE0":-1.313,"Eg_PBE0":0.0,"IsGap":0,"e":-75.782,"e_rel":0.35},{"full_name":"Mo4C3H2_ABC_HX","name":"Mo4C3H2","n":3,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.06,"d":9.78,"VBM_PBE":-1.16,"CBM_PBE":-1.16,"Eg_PBE":0.0,"VBM_PBE0":-1.232,"CBM_PBE0":-1.232,"Eg_PBE0":0.0,"IsGap":0,"e":-75.477,"e_rel":0.655},{"full_name":"Mo4C3H2_ABA_H","name":"Mo4C3H2","n":3,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.908,"d":10.499,"VBM_PBE":-0.562,"CBM_PBE":-0.562,"Eg_PBE":0.0,"VBM_PBE0":-0.582,"CBM_PBE0":-0.582,"Eg_PBE0":0.0,"IsGap":0,"e":-77.258,"e_rel":-1.126},{"full_name":"Mo4C3H2_ABA_HMX","name":"Mo4C3H2","n":3,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.904,"d":10.574,"VBM_PBE":-0.48,"CBM_PBE":-0.48,"Eg_PBE":0.0,"VBM_PBE0":-0.484,"CBM_PBE0":-0.484,"Eg_PBE0":0.0,"IsGap":0,"e":-77.04,"e_rel":-0.908},{"full_name":"Mo4C3H2_ABA_HX","name":"Mo4C3H2","n":3,"M_label":"Mo","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.901,"d":10.638,"VBM_PBE":-0.397,"CBM_PBE":-0.397,"Eg_PBE":0.0,"VBM_PBE0":-0.456,"CBM_PBE0":-0.456,"Eg_PBE0":0.0,"IsGap":0,"e":-76.818,"e_rel":-0.686},{"full_name":"Nb4C3H2_ABC_HM","name":"Nb4C3H2","n":3,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.153,"d":9.727,"VBM_PBE":-1.228,"CBM_PBE":-1.228,"Eg_PBE":0.0,"VBM_PBE0":-1.077,"CBM_PBE0":-1.077,"Eg_PBE0":0.0,"IsGap":0,"e":-77.834,"e_rel":0.0},{"full_name":"Nb4C3H2_ABC_HMX","name":"Nb4C3H2","n":3,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.136,"d":9.915,"VBM_PBE":-1.212,"CBM_PBE":-1.212,"Eg_PBE":0.0,"VBM_PBE0":-1.067,"CBM_PBE0":-1.067,"Eg_PBE0":0.0,"IsGap":0,"e":-77.654,"e_rel":0.18},{"full_name":"Nb4C3H2_ABC_HX","name":"Nb4C3H2","n":3,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.121,"d":10.09,"VBM_PBE":-1.169,"CBM_PBE":-1.169,"Eg_PBE":0.0,"VBM_PBE0":-1.017,"CBM_PBE0":-1.017,"Eg_PBE0":0.0,"IsGap":0,"e":-77.475,"e_rel":0.359},{"full_name":"Nb4C3H2_ABA_H","name":"Nb4C3H2","n":3,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.045,"d":10.646,"VBM_PBE":-1.811,"CBM_PBE":-1.811,"Eg_PBE":0.0,"VBM_PBE0":-1.695,"CBM_PBE0":-1.695,"Eg_PBE0":0.0,"IsGap":0,"e":-75.652,"e_rel":2.182},{"full_name":"Nb4C3H2_ABA_HMX","name":"Nb4C3H2","n":3,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.042,"d":10.742,"VBM_PBE":-1.538,"CBM_PBE":-1.538,"Eg_PBE":0.0,"VBM_PBE0":-1.6,"CBM_PBE0":-1.6,"Eg_PBE0":0.0,"IsGap":0,"e":-75.636,"e_rel":2.198},{"full_name":"Nb4C3H2_ABA_HX","name":"Nb4C3H2","n":3,"M_label":"Nb","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.036,"d":10.851,"VBM_PBE":-1.292,"CBM_PBE":-1.292,"Eg_PBE":0.0,"VBM_PBE0":-1.348,"CBM_PBE0":-1.348,"Eg_PBE0":0.0,"IsGap":0,"e":-75.618,"e_rel":2.216},{"full_name":"Sc4C3H2_ABC_HM","name":"Sc4C3H2","n":3,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.292,"d":10.019,"VBM_PBE":-2.451,"CBM_PBE":-2.451,"Eg_PBE":0.0,"VBM_PBE0":-2.688,"CBM_PBE0":-2.688,"Eg_PBE0":0.0,"IsGap":0,"e":-62.746,"e_rel":0.0},{"full_name":"Sc4C3H2_ABC_HMX","name":"Sc4C3H2","n":3,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.277,"d":10.195,"VBM_PBE":-2.559,"CBM_PBE":-2.559,"Eg_PBE":0.0,"VBM_PBE0":-2.552,"CBM_PBE0":-2.552,"Eg_PBE0":0.0,"IsGap":0,"e":-62.312,"e_rel":0.435},{"full_name":"Sc4C3H2_ABC_HX","name":"Sc4C3H2","n":3,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.26,"d":10.383,"VBM_PBE":-2.745,"CBM_PBE":-2.745,"Eg_PBE":0.0,"VBM_PBE0":-2.418,"CBM_PBE0":-2.418,"Eg_PBE0":0.0,"IsGap":0,"e":-61.866,"e_rel":0.88},{"full_name":"Sc4C3H2_ABA_H","name":"Sc4C3H2","n":3,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.285,"d":10.409,"VBM_PBE":-1.783,"CBM_PBE":-1.783,"Eg_PBE":0.0,"VBM_PBE0":-1.967,"CBM_PBE0":-1.967,"Eg_PBE0":0.0,"IsGap":0,"e":-59.966,"e_rel":2.78},{"full_name":"Sc4C3H2_ABA_HMX","name":"Sc4C3H2","n":3,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.331,"d":10.182,"VBM_PBE":-1.758,"CBM_PBE":-1.682,"Eg_PBE":0.076,"VBM_PBE0":-2.418,"CBM_PBE0":-0.912,"Eg_PBE0":1.506,"IsGap":1,"e":-59.704,"e_rel":3.043},{"full_name":"Sc4C3H2_ABA_HX","name":"Sc4C3H2","n":3,"M_label":"Sc","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.316,"d":10.349,"VBM_PBE":-1.976,"CBM_PBE":-1.888,"Eg_PBE":0.088,"VBM_PBE0":-2.721,"CBM_PBE0":-1.136,"Eg_PBE0":1.585,"IsGap":1,"e":-59.355,"e_rel":3.391},{"full_name":"Ta4C3H2_ABC_HM","name":"Ta4C3H2","n":3,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.132,"d":9.68,"VBM_PBE":-0.832,"CBM_PBE":-0.832,"Eg_PBE":0.0,"VBM_PBE0":-0.716,"CBM_PBE0":-0.716,"Eg_PBE0":0.0,"IsGap":0,"e":-85.144,"e_rel":0.0},{"full_name":"Ta4C3H2_ABC_HMX","name":"Ta4C3H2","n":3,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.111,"d":9.936,"VBM_PBE":-0.825,"CBM_PBE":-0.825,"Eg_PBE":0.0,"VBM_PBE0":-0.716,"CBM_PBE0":-0.716,"Eg_PBE0":0.0,"IsGap":0,"e":-84.966,"e_rel":0.178},{"full_name":"Ta4C3H2_ABC_HX","name":"Ta4C3H2","n":3,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.091,"d":10.159,"VBM_PBE":-0.742,"CBM_PBE":-0.742,"Eg_PBE":0.0,"VBM_PBE0":-0.605,"CBM_PBE0":-0.605,"Eg_PBE0":0.0,"IsGap":0,"e":-84.776,"e_rel":0.367},{"full_name":"Ta4C3H2_ABA_H","name":"Ta4C3H2","n":3,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.025,"d":10.614,"VBM_PBE":-1.5,"CBM_PBE":-1.5,"Eg_PBE":0.0,"VBM_PBE0":-1.427,"CBM_PBE0":-1.427,"Eg_PBE0":0.0,"IsGap":0,"e":-83.245,"e_rel":1.899},{"full_name":"Ta4C3H2_ABA_HMX","name":"Ta4C3H2","n":3,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.023,"d":10.725,"VBM_PBE":-1.266,"CBM_PBE":-1.266,"Eg_PBE":0.0,"VBM_PBE0":-1.254,"CBM_PBE0":-1.254,"Eg_PBE0":0.0,"IsGap":0,"e":-83.233,"e_rel":1.911},{"full_name":"Ta4C3H2_ABA_HX","name":"Ta4C3H2","n":3,"M_label":"Ta","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.02,"d":10.84,"VBM_PBE":-1.03,"CBM_PBE":-1.03,"Eg_PBE":0.0,"VBM_PBE0":-1.082,"CBM_PBE0":-1.082,"Eg_PBE0":0.0,"IsGap":0,"e":-83.241,"e_rel":1.902},{"full_name":"Ti4C3H2_ABC_HM","name":"Ti4C3H2","n":3,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.069,"d":9.214,"VBM_PBE":-1.229,"CBM_PBE":-1.229,"Eg_PBE":0.0,"VBM_PBE0":-0.795,"CBM_PBE0":-0.795,"Eg_PBE0":0.0,"IsGap":0,"e":-71.972,"e_rel":0.0},{"full_name":"Ti4C3H2_ABC_HMX","name":"Ti4C3H2","n":3,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.052,"d":9.408,"VBM_PBE":-1.483,"CBM_PBE":-1.483,"Eg_PBE":0.0,"VBM_PBE0":-1.387,"CBM_PBE0":-1.387,"Eg_PBE0":0.0,"IsGap":0,"e":-71.579,"e_rel":0.393},{"full_name":"Ti4C3H2_ABC_HX","name":"Ti4C3H2","n":3,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.033,"d":9.633,"VBM_PBE":-1.832,"CBM_PBE":-1.832,"Eg_PBE":0.0,"VBM_PBE0":-1.778,"CBM_PBE0":-1.778,"Eg_PBE0":0.0,"IsGap":0,"e":-71.193,"e_rel":0.779},{"full_name":"Ti4C3H2_ABA_H","name":"Ti4C3H2","n":3,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.058,"d":9.806,"VBM_PBE":-1.201,"CBM_PBE":-1.201,"Eg_PBE":0.0,"VBM_PBE0":-0.834,"CBM_PBE0":-0.834,"Eg_PBE0":0.0,"IsGap":0,"e":-68.25,"e_rel":3.722},{"full_name":"Ti4C3H2_ABA_HMX","name":"Ti4C3H2","n":3,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.027,"d":10.085,"VBM_PBE":-1.529,"CBM_PBE":-1.529,"Eg_PBE":0.0,"VBM_PBE0":-1.712,"CBM_PBE0":-1.052,"Eg_PBE0":0.66,"IsGap":1,"e":-67.859,"e_rel":4.112},{"full_name":"Ti4C3H2_ABA_HX","name":"Ti4C3H2","n":3,"M_label":"Ti","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.99,"d":10.345,"VBM_PBE":-1.969,"CBM_PBE":-1.969,"Eg_PBE":0.0,"VBM_PBE0":-2.202,"CBM_PBE0":-2.202,"Eg_PBE0":0.0,"IsGap":0,"e":-67.527,"e_rel":4.445},{"full_name":"V4C3H2_ABC_HM","name":"V4C3H2","n":3,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.897,"d":9.056,"VBM_PBE":-1.458,"CBM_PBE":-1.458,"Eg_PBE":0.0,"VBM_PBE0":-1.597,"CBM_PBE0":-1.597,"Eg_PBE0":0.0,"IsGap":0,"e":-73.71,"e_rel":0.0},{"full_name":"V4C3H2_ABC_HMX","name":"V4C3H2","n":3,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.881,"d":9.225,"VBM_PBE":-1.485,"CBM_PBE":-1.485,"Eg_PBE":0.0,"VBM_PBE0":-1.481,"CBM_PBE0":-1.481,"Eg_PBE0":0.0,"IsGap":0,"e":-73.465,"e_rel":0.244},{"full_name":"V4C3H2_ABC_HX","name":"V4C3H2","n":3,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.868,"d":9.386,"VBM_PBE":-1.493,"CBM_PBE":-1.493,"Eg_PBE":0.0,"VBM_PBE0":-1.428,"CBM_PBE0":-1.428,"Eg_PBE0":0.0,"IsGap":0,"e":-73.227,"e_rel":0.483},{"full_name":"V4C3H2_ABA_H","name":"V4C3H2","n":3,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.808,"d":9.848,"VBM_PBE":-1.763,"CBM_PBE":-1.763,"Eg_PBE":0.0,"VBM_PBE0":-1.538,"CBM_PBE0":-1.538,"Eg_PBE0":0.0,"IsGap":0,"e":-71.747,"e_rel":1.963},{"full_name":"V4C3H2_ABA_HMX","name":"V4C3H2","n":3,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.797,"d":9.977,"VBM_PBE":-1.688,"CBM_PBE":-1.688,"Eg_PBE":0.0,"VBM_PBE0":-1.498,"CBM_PBE0":-1.498,"Eg_PBE0":0.0,"IsGap":0,"e":-71.634,"e_rel":2.076},{"full_name":"V4C3H2_ABA_HX","name":"V4C3H2","n":3,"M_label":"V","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.79,"d":10.086,"VBM_PBE":-1.656,"CBM_PBE":-1.656,"Eg_PBE":0.0,"VBM_PBE0":-1.448,"CBM_PBE0":-1.448,"Eg_PBE0":0.0,"IsGap":0,"e":-71.529,"e_rel":2.181},{"full_name":"W4C3H2_ABC_HM","name":"W4C3H2","n":3,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.106,"d":9.462,"VBM_PBE":-1.144,"CBM_PBE":-1.144,"Eg_PBE":0.0,"VBM_PBE0":-1.352,"CBM_PBE0":-1.352,"Eg_PBE0":0.0,"IsGap":0,"e":-83.155,"e_rel":0.0},{"full_name":"W4C3H2_ABC_HMX","name":"W4C3H2","n":3,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.078,"d":9.699,"VBM_PBE":-1.157,"CBM_PBE":-1.157,"Eg_PBE":0.0,"VBM_PBE0":-1.359,"CBM_PBE0":-1.359,"Eg_PBE0":0.0,"IsGap":0,"e":-82.775,"e_rel":0.381},{"full_name":"W4C3H2_ABC_HX","name":"W4C3H2","n":3,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.04,"d":9.933,"VBM_PBE":-0.924,"CBM_PBE":-0.924,"Eg_PBE":0.0,"VBM_PBE0":-1.265,"CBM_PBE0":-1.265,"Eg_PBE0":0.0,"IsGap":0,"e":-82.47,"e_rel":0.686},{"full_name":"W4C3H2_ABA_H","name":"W4C3H2","n":3,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.902,"d":10.688,"VBM_PBE":-0.645,"CBM_PBE":-0.645,"Eg_PBE":0.0,"VBM_PBE0":-0.595,"CBM_PBE0":-0.595,"Eg_PBE0":0.0,"IsGap":0,"e":-85.255,"e_rel":-2.1},{"full_name":"W4C3H2_ABA_HMX","name":"W4C3H2","n":3,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.901,"d":10.721,"VBM_PBE":-0.584,"CBM_PBE":-0.584,"Eg_PBE":0.0,"VBM_PBE0":-0.562,"CBM_PBE0":-0.562,"Eg_PBE0":0.0,"IsGap":0,"e":-85.085,"e_rel":-1.929},{"full_name":"W4C3H2_ABA_HX","name":"W4C3H2","n":3,"M_label":"W","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.9,"d":10.743,"VBM_PBE":-0.469,"CBM_PBE":-0.469,"Eg_PBE":0.0,"VBM_PBE0":-0.527,"CBM_PBE0":-0.527,"Eg_PBE0":0.0,"IsGap":0,"e":-84.899,"e_rel":-1.743},{"full_name":"Y4C3H2_ABC_HM","name":"Y4C3H2","n":3,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.596,"d":10.78,"VBM_PBE":-2.079,"CBM_PBE":-2.079,"Eg_PBE":0.0,"VBM_PBE0":-2.341,"CBM_PBE0":-2.341,"Eg_PBE0":0.0,"IsGap":0,"e":-62.048,"e_rel":0.0},{"full_name":"Y4C3H2_ABC_HMX","name":"Y4C3H2","n":3,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.57,"d":10.983,"VBM_PBE":-2.221,"CBM_PBE":-2.221,"Eg_PBE":0.0,"VBM_PBE0":-2.103,"CBM_PBE0":-2.103,"Eg_PBE0":0.0,"IsGap":0,"e":-61.725,"e_rel":0.323},{"full_name":"Y4C3H2_ABC_HX","name":"Y4C3H2","n":3,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.543,"d":11.148,"VBM_PBE":-2.424,"CBM_PBE":-2.424,"Eg_PBE":0.0,"VBM_PBE0":-2.166,"CBM_PBE0":-2.166,"Eg_PBE0":0.0,"IsGap":0,"e":-61.414,"e_rel":0.635},{"full_name":"Y4C3H2_ABA_H","name":"Y4C3H2","n":3,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.548,"d":11.314,"VBM_PBE":-1.55,"CBM_PBE":-1.55,"Eg_PBE":0.0,"VBM_PBE0":-1.502,"CBM_PBE0":-1.352,"Eg_PBE0":0.15,"IsGap":1,"e":-59.409,"e_rel":2.639},{"full_name":"Y4C3H2_ABA_HMX","name":"Y4C3H2","n":3,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.526,"d":11.487,"VBM_PBE":-1.805,"CBM_PBE":-1.805,"Eg_PBE":0.0,"VBM_PBE0":-1.571,"CBM_PBE0":-1.571,"Eg_PBE0":0.0,"IsGap":0,"e":-59.117,"e_rel":2.931},{"full_name":"Y4C3H2_ABA_HX","name":"Y4C3H2","n":3,"M_label":"Y","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.503,"d":11.619,"VBM_PBE":-2.08,"CBM_PBE":-2.08,"Eg_PBE":0.0,"VBM_PBE0":-1.908,"CBM_PBE0":-1.908,"Eg_PBE0":0.0,"IsGap":0,"e":-58.831,"e_rel":3.217},{"full_name":"Zr4C3H2_ABC_HM","name":"Zr4C3H2","n":3,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.346,"d":9.981,"VBM_PBE":-1.063,"CBM_PBE":-1.063,"Eg_PBE":0.0,"VBM_PBE0":-0.722,"CBM_PBE0":-0.722,"Eg_PBE0":0.0,"IsGap":0,"e":-74.549,"e_rel":0.0},{"full_name":"Zr4C3H2_ABC_HMX","name":"Zr4C3H2","n":3,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.325,"d":10.197,"VBM_PBE":-1.359,"CBM_PBE":-1.359,"Eg_PBE":0.0,"VBM_PBE0":-1.263,"CBM_PBE0":-1.263,"Eg_PBE0":0.0,"IsGap":0,"e":-74.23,"e_rel":0.318},{"full_name":"Zr4C3H2_ABC_HX","name":"Zr4C3H2","n":3,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.298,"d":10.458,"VBM_PBE":-1.694,"CBM_PBE":-1.694,"Eg_PBE":0.0,"VBM_PBE0":-1.664,"CBM_PBE0":-1.664,"Eg_PBE0":0.0,"IsGap":0,"e":-73.94,"e_rel":0.609},{"full_name":"Zr4C3H2_ABA_H","name":"Zr4C3H2","n":3,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.314,"d":10.676,"VBM_PBE":-1.064,"CBM_PBE":-1.064,"Eg_PBE":0.0,"VBM_PBE0":-0.669,"CBM_PBE0":-0.669,"Eg_PBE0":0.0,"IsGap":0,"e":-70.458,"e_rel":4.09},{"full_name":"Zr4C3H2_ABA_HMX","name":"Zr4C3H2","n":3,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.278,"d":10.935,"VBM_PBE":-1.375,"CBM_PBE":-1.375,"Eg_PBE":0.0,"VBM_PBE0":-1.534,"CBM_PBE0":-0.89,"Eg_PBE0":0.644,"IsGap":1,"e":-70.237,"e_rel":4.311},{"full_name":"Zr4C3H2_ABA_HX","name":"Zr4C3H2","n":3,"M_label":"Zr","X_label":"C","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.251,"d":11.136,"VBM_PBE":-1.746,"CBM_PBE":-1.746,"Eg_PBE":0.0,"VBM_PBE0":-1.81,"CBM_PBE0":-1.81,"Eg_PBE0":0.0,"IsGap":0,"e":-70.065,"e_rel":4.484},{"full_name":"Cr4N3H2_ABC_HM","name":"Cr4N3H2","n":3,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.825,"d":9.168,"VBM_PBE":-1.642,"CBM_PBE":-1.642,"Eg_PBE":0.0,"VBM_PBE0":-0.707,"CBM_PBE0":-0.707,"Eg_PBE0":0.0,"IsGap":0,"e":-71.996,"e_rel":0.0},{"full_name":"Cr4N3H2_ABC_HMX","name":"Cr4N3H2","n":3,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.804,"d":9.383,"VBM_PBE":-1.717,"CBM_PBE":-1.717,"Eg_PBE":0.0,"VBM_PBE0":-1.249,"CBM_PBE0":-1.249,"Eg_PBE0":0.0,"IsGap":0,"e":-71.623,"e_rel":0.373},{"full_name":"Cr4N3H2_ABC_HX","name":"Cr4N3H2","n":3,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.787,"d":9.591,"VBM_PBE":-1.768,"CBM_PBE":-1.768,"Eg_PBE":0.0,"VBM_PBE0":-1.881,"CBM_PBE0":-1.881,"Eg_PBE0":0.0,"IsGap":0,"e":-71.272,"e_rel":0.724},{"full_name":"Cr4N3H2_ABA_H","name":"Cr4N3H2","n":3,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.664,"d":9.787,"VBM_PBE":-1.244,"CBM_PBE":-1.244,"Eg_PBE":0.0,"VBM_PBE0":-1.332,"CBM_PBE0":-1.332,"Eg_PBE0":0.0,"IsGap":0,"e":-72.831,"e_rel":-0.835},{"full_name":"Cr4N3H2_ABA_HMX","name":"Cr4N3H2","n":3,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.659,"d":9.872,"VBM_PBE":-1.278,"CBM_PBE":-1.278,"Eg_PBE":0.0,"VBM_PBE0":-1.696,"CBM_PBE0":-1.696,"Eg_PBE0":0.0,"IsGap":0,"e":-72.624,"e_rel":-0.628},{"full_name":"Cr4N3H2_ABA_HX","name":"Cr4N3H2","n":3,"M_label":"Cr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.656,"d":9.959,"VBM_PBE":-1.385,"CBM_PBE":-1.385,"Eg_PBE":0.0,"VBM_PBE0":-1.912,"CBM_PBE0":-1.912,"Eg_PBE0":0.0,"IsGap":0,"e":-72.416,"e_rel":-0.42},{"full_name":"Hf4N3H2_ABC_HM","name":"Hf4N3H2","n":3,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.176,"d":9.825,"VBM_PBE":-0.448,"CBM_PBE":-0.448,"Eg_PBE":0.0,"VBM_PBE0":-0.439,"CBM_PBE0":-0.439,"Eg_PBE0":0.0,"IsGap":0,"e":-82.481,"e_rel":0.0},{"full_name":"Hf4N3H2_ABC_HMX","name":"Hf4N3H2","n":3,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.153,"d":10.103,"VBM_PBE":-0.539,"CBM_PBE":-0.539,"Eg_PBE":0.0,"VBM_PBE0":-0.48,"CBM_PBE0":-0.48,"Eg_PBE0":0.0,"IsGap":0,"e":-82.296,"e_rel":0.185},{"full_name":"Hf4N3H2_ABC_HX","name":"Hf4N3H2","n":3,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.14,"d":10.321,"VBM_PBE":-0.555,"CBM_PBE":-0.555,"Eg_PBE":0.0,"VBM_PBE0":-0.471,"CBM_PBE0":-0.471,"Eg_PBE0":0.0,"IsGap":0,"e":-82.127,"e_rel":0.354},{"full_name":"Hf4N3H2_ABA_H","name":"Hf4N3H2","n":3,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.078,"d":10.79,"VBM_PBE":-1.045,"CBM_PBE":-1.045,"Eg_PBE":0.0,"VBM_PBE0":-0.998,"CBM_PBE0":-0.998,"Eg_PBE0":0.0,"IsGap":0,"e":-80.063,"e_rel":2.418},{"full_name":"Hf4N3H2_ABA_HMX","name":"Hf4N3H2","n":3,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.071,"d":10.924,"VBM_PBE":-0.983,"CBM_PBE":-0.983,"Eg_PBE":0.0,"VBM_PBE0":-0.835,"CBM_PBE0":-0.835,"Eg_PBE0":0.0,"IsGap":0,"e":-79.987,"e_rel":2.494},{"full_name":"Hf4N3H2_ABA_HX","name":"Hf4N3H2","n":3,"M_label":"Hf","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.068,"d":11.045,"VBM_PBE":-0.932,"CBM_PBE":-0.932,"Eg_PBE":0.0,"VBM_PBE0":-0.69,"CBM_PBE0":-0.69,"Eg_PBE0":0.0,"IsGap":0,"e":-79.906,"e_rel":2.575},{"full_name":"Mo4N3H2_ABC_HM","name":"Mo4N3H2","n":3,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.804,"d":11.114,"VBM_PBE":-0.542,"CBM_PBE":-0.542,"Eg_PBE":0.0,"VBM_PBE0":-0.833,"CBM_PBE0":-0.833,"Eg_PBE0":0.0,"IsGap":0,"e":-74.759,"e_rel":0.0},{"full_name":"Mo4N3H2_ABC_HMX","name":"Mo4N3H2","n":3,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.804,"d":11.164,"VBM_PBE":-0.57,"CBM_PBE":-0.57,"Eg_PBE":0.0,"VBM_PBE0":-0.736,"CBM_PBE0":-0.736,"Eg_PBE0":0.0,"IsGap":0,"e":-74.519,"e_rel":0.24},{"full_name":"Mo4N3H2_ABC_HX","name":"Mo4N3H2","n":3,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.805,"d":11.196,"VBM_PBE":-0.577,"CBM_PBE":-0.577,"Eg_PBE":0.0,"VBM_PBE0":-0.75,"CBM_PBE0":-0.75,"Eg_PBE0":0.0,"IsGap":0,"e":-74.269,"e_rel":0.49},{"full_name":"Mo4N3H2_ABA_H","name":"Mo4N3H2","n":3,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.854,"d":10.742,"VBM_PBE":-0.526,"CBM_PBE":-0.526,"Eg_PBE":0.0,"VBM_PBE0":-0.583,"CBM_PBE0":-0.583,"Eg_PBE0":0.0,"IsGap":0,"e":-76.339,"e_rel":-1.579},{"full_name":"Mo4N3H2_ABA_HMX","name":"Mo4N3H2","n":3,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.847,"d":10.828,"VBM_PBE":-0.619,"CBM_PBE":-0.619,"Eg_PBE":0.0,"VBM_PBE0":-0.729,"CBM_PBE0":-0.729,"Eg_PBE0":0.0,"IsGap":0,"e":-76.013,"e_rel":-1.254},{"full_name":"Mo4N3H2_ABA_HX","name":"Mo4N3H2","n":3,"M_label":"Mo","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.841,"d":10.921,"VBM_PBE":-0.732,"CBM_PBE":-0.732,"Eg_PBE":0.0,"VBM_PBE0":-0.863,"CBM_PBE0":-0.863,"Eg_PBE0":0.0,"IsGap":0,"e":-75.675,"e_rel":-0.915},{"full_name":"Nb4N3H2_ABC_HM","name":"Nb4N3H2","n":3,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.176,"d":9.42,"VBM_PBE":-1.097,"CBM_PBE":-1.097,"Eg_PBE":0.0,"VBM_PBE0":-1.137,"CBM_PBE0":-1.137,"Eg_PBE0":0.0,"IsGap":0,"e":-77.051,"e_rel":0.0},{"full_name":"Nb4N3H2_ABC_HMX","name":"Nb4N3H2","n":3,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.061,"d":10.101,"VBM_PBE":-1.093,"CBM_PBE":-1.093,"Eg_PBE":0.0,"VBM_PBE0":-1.006,"CBM_PBE0":-1.006,"Eg_PBE0":0.0,"IsGap":0,"e":-76.813,"e_rel":0.237},{"full_name":"Nb4N3H2_ABC_HX","name":"Nb4N3H2","n":3,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.053,"d":10.284,"VBM_PBE":-1.072,"CBM_PBE":-1.072,"Eg_PBE":0.0,"VBM_PBE0":-0.98,"CBM_PBE0":-0.98,"Eg_PBE0":0.0,"IsGap":0,"e":-76.547,"e_rel":0.504},{"full_name":"Nb4N3H2_ABA_H","name":"Nb4N3H2","n":3,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.947,"d":10.911,"VBM_PBE":-0.85,"CBM_PBE":-0.85,"Eg_PBE":0.0,"VBM_PBE0":-0.801,"CBM_PBE0":-0.801,"Eg_PBE0":0.0,"IsGap":0,"e":-78.091,"e_rel":-1.041},{"full_name":"Nb4N3H2_ABA_HMX","name":"Nb4N3H2","n":3,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.949,"d":10.969,"VBM_PBE":-0.791,"CBM_PBE":-0.791,"Eg_PBE":0.0,"VBM_PBE0":-0.719,"CBM_PBE0":-0.719,"Eg_PBE0":0.0,"IsGap":0,"e":-77.815,"e_rel":-0.764},{"full_name":"Nb4N3H2_ABA_HX","name":"Nb4N3H2","n":3,"M_label":"Nb","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.951,"d":11.017,"VBM_PBE":-0.755,"CBM_PBE":-0.755,"Eg_PBE":0.0,"VBM_PBE0":-0.58,"CBM_PBE0":-0.58,"Eg_PBE0":0.0,"IsGap":0,"e":-77.539,"e_rel":-0.488},{"full_name":"Sc4N3H2_ABC_HM","name":"Sc4N3H2","n":3,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.188,"d":9.741,"VBM_PBE":-0.931,"CBM_PBE":-0.931,"Eg_PBE":0.0,"VBM_PBE0":-0.424,"CBM_PBE0":-0.424,"Eg_PBE0":0.0,"IsGap":0,"e":-69.967,"e_rel":0.0},{"full_name":"Sc4N3H2_ABC_HMX","name":"Sc4N3H2","n":3,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.167,"d":9.969,"VBM_PBE":-1.303,"CBM_PBE":-1.303,"Eg_PBE":0.0,"VBM_PBE0":-0.977,"CBM_PBE0":-0.977,"Eg_PBE0":0.0,"IsGap":0,"e":-69.493,"e_rel":0.475},{"full_name":"Sc4N3H2_ABC_HX","name":"Sc4N3H2","n":3,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.147,"d":10.176,"VBM_PBE":-1.616,"CBM_PBE":-1.616,"Eg_PBE":0.0,"VBM_PBE0":-1.574,"CBM_PBE0":-1.574,"Eg_PBE0":0.0,"IsGap":0,"e":-69.026,"e_rel":0.942},{"full_name":"Sc4N3H2_ABA_H","name":"Sc4N3H2","n":3,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.142,"d":10.379,"VBM_PBE":-0.884,"CBM_PBE":-0.884,"Eg_PBE":0.0,"VBM_PBE0":-0.09,"CBM_PBE0":-0.09,"Eg_PBE0":0.0,"IsGap":0,"e":-67.037,"e_rel":2.931},{"full_name":"Sc4N3H2_ABA_HMX","name":"Sc4N3H2","n":3,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.118,"d":10.588,"VBM_PBE":-1.173,"CBM_PBE":-1.173,"Eg_PBE":0.0,"VBM_PBE0":-1.168,"CBM_PBE0":-0.37,"Eg_PBE0":0.798,"IsGap":1,"e":-66.594,"e_rel":3.374},{"full_name":"Sc4N3H2_ABA_HX","name":"Sc4N3H2","n":3,"M_label":"Sc","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.094,"d":10.767,"VBM_PBE":-1.422,"CBM_PBE":-1.422,"Eg_PBE":0.0,"VBM_PBE0":-1.54,"CBM_PBE0":-0.936,"Eg_PBE0":0.604,"IsGap":1,"e":-66.183,"e_rel":3.784},{"full_name":"Ta4N3H2_ABC_HM","name":"Ta4N3H2","n":3,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.041,"d":9.903,"VBM_PBE":-0.56,"CBM_PBE":-0.56,"Eg_PBE":0.0,"VBM_PBE0":-0.543,"CBM_PBE0":-0.543,"Eg_PBE0":0.0,"IsGap":0,"e":-83.658,"e_rel":0.0},{"full_name":"Ta4N3H2_ABC_HMX","name":"Ta4N3H2","n":3,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.024,"d":10.139,"VBM_PBE":-0.543,"CBM_PBE":-0.543,"Eg_PBE":0.0,"VBM_PBE0":-0.485,"CBM_PBE0":-0.485,"Eg_PBE0":0.0,"IsGap":0,"e":-83.488,"e_rel":0.17},{"full_name":"Ta4N3H2_ABC_HX","name":"Ta4N3H2","n":3,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.007,"d":10.368,"VBM_PBE":-0.485,"CBM_PBE":-0.485,"Eg_PBE":0.0,"VBM_PBE0":-0.333,"CBM_PBE0":-0.333,"Eg_PBE0":0.0,"IsGap":0,"e":-83.289,"e_rel":0.369},{"full_name":"Ta4N3H2_ABA_H","name":"Ta4N3H2","n":3,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.92,"d":10.945,"VBM_PBE":-0.404,"CBM_PBE":-0.404,"Eg_PBE":0.0,"VBM_PBE0":-0.364,"CBM_PBE0":-0.364,"Eg_PBE0":0.0,"IsGap":0,"e":-85.215,"e_rel":-1.557},{"full_name":"Ta4N3H2_ABA_HMX","name":"Ta4N3H2","n":3,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.926,"d":10.961,"VBM_PBE":-0.362,"CBM_PBE":-0.362,"Eg_PBE":0.0,"VBM_PBE0":-0.258,"CBM_PBE0":-0.258,"Eg_PBE0":0.0,"IsGap":0,"e":-85.062,"e_rel":-1.404},{"full_name":"Ta4N3H2_ABA_HX","name":"Ta4N3H2","n":3,"M_label":"Ta","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.931,"d":10.977,"VBM_PBE":-0.333,"CBM_PBE":-0.333,"Eg_PBE":0.0,"VBM_PBE0":-0.152,"CBM_PBE0":-0.152,"Eg_PBE0":0.0,"IsGap":0,"e":-84.912,"e_rel":-1.254},{"full_name":"Ti4N3H2_ABC_HM","name":"Ti4N3H2","n":3,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.972,"d":9.27,"VBM_PBE":-0.778,"CBM_PBE":-0.778,"Eg_PBE":0.0,"VBM_PBE0":-0.48,"CBM_PBE0":-0.48,"Eg_PBE0":0.0,"IsGap":0,"e":-74.587,"e_rel":0.0},{"full_name":"Ti4N3H2_ABC_HMX","name":"Ti4N3H2","n":3,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.957,"d":9.474,"VBM_PBE":-0.862,"CBM_PBE":-0.862,"Eg_PBE":0.0,"VBM_PBE0":-0.906,"CBM_PBE0":-0.688,"Eg_PBE0":0.218,"IsGap":1,"e":-74.286,"e_rel":0.301},{"full_name":"Ti4N3H2_ABC_HX","name":"Ti4N3H2","n":3,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.939,"d":9.672,"VBM_PBE":-0.941,"CBM_PBE":-0.941,"Eg_PBE":0.0,"VBM_PBE0":-0.825,"CBM_PBE0":-0.825,"Eg_PBE0":0.0,"IsGap":0,"e":-73.99,"e_rel":0.597},{"full_name":"Ti4N3H2_ABA_H","name":"Ti4N3H2","n":3,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.893,"d":10.039,"VBM_PBE":-1.138,"CBM_PBE":-1.138,"Eg_PBE":0.0,"VBM_PBE0":-0.722,"CBM_PBE0":-0.722,"Eg_PBE0":0.0,"IsGap":0,"e":-72.408,"e_rel":2.18},{"full_name":"Ti4N3H2_ABA_HMX","name":"Ti4N3H2","n":3,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.883,"d":10.186,"VBM_PBE":-1.174,"CBM_PBE":-1.174,"Eg_PBE":0.0,"VBM_PBE0":-0.868,"CBM_PBE0":-0.868,"Eg_PBE0":0.0,"IsGap":0,"e":-72.226,"e_rel":2.361},{"full_name":"Ti4N3H2_ABA_HX","name":"Ti4N3H2","n":3,"M_label":"Ti","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.874,"d":10.325,"VBM_PBE":-1.183,"CBM_PBE":-1.183,"Eg_PBE":0.0,"VBM_PBE0":-0.784,"CBM_PBE0":-0.784,"Eg_PBE0":0.0,"IsGap":0,"e":-72.045,"e_rel":2.542},{"full_name":"V4N3H2_ABC_HM","name":"V4N3H2","n":3,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.907,"d":8.897,"VBM_PBE":-1.501,"CBM_PBE":-1.501,"Eg_PBE":0.0,"VBM_PBE0":-1.523,"CBM_PBE0":-1.523,"Eg_PBE0":0.0,"IsGap":0,"e":-74.188,"e_rel":0.0},{"full_name":"V4N3H2_ABC_HMX","name":"V4N3H2","n":3,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.831,"d":9.363,"VBM_PBE":-1.168,"CBM_PBE":-1.168,"Eg_PBE":0.0,"VBM_PBE0":-1.21,"CBM_PBE0":-1.21,"Eg_PBE0":0.0,"IsGap":0,"e":-73.727,"e_rel":0.462},{"full_name":"V4N3H2_ABC_HX","name":"V4N3H2","n":3,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.818,"d":9.527,"VBM_PBE":-1.316,"CBM_PBE":-1.316,"Eg_PBE":0.0,"VBM_PBE0":-1.906,"CBM_PBE0":-1.506,"Eg_PBE0":0.4,"IsGap":1,"e":-73.412,"e_rel":0.776},{"full_name":"V4N3H2_ABA_H","name":"V4N3H2","n":3,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.717,"d":9.917,"VBM_PBE":-0.836,"CBM_PBE":-0.836,"Eg_PBE":0.0,"VBM_PBE0":-0.984,"CBM_PBE0":-0.984,"Eg_PBE0":0.0,"IsGap":0,"e":-74.91,"e_rel":-0.721},{"full_name":"V4N3H2_ABA_HMX","name":"V4N3H2","n":3,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.711,"d":10.036,"VBM_PBE":-0.822,"CBM_PBE":-0.822,"Eg_PBE":0.0,"VBM_PBE0":-0.952,"CBM_PBE0":-0.952,"Eg_PBE0":0.0,"IsGap":0,"e":-74.66,"e_rel":-0.472},{"full_name":"V4N3H2_ABA_HX","name":"V4N3H2","n":3,"M_label":"V","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.707,"d":10.144,"VBM_PBE":-0.811,"CBM_PBE":-0.811,"Eg_PBE":0.0,"VBM_PBE0":-0.84,"CBM_PBE0":-0.84,"Eg_PBE0":0.0,"IsGap":0,"e":-74.412,"e_rel":-0.224},{"full_name":"W4N3H2_ABC_HM","name":"W4N3H2","n":3,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":2.794,"d":11.376,"VBM_PBE":-0.562,"CBM_PBE":-0.562,"Eg_PBE":0.0,"VBM_PBE0":-0.822,"CBM_PBE0":-0.822,"Eg_PBE0":0.0,"IsGap":0,"e":-81.517,"e_rel":0.0},{"full_name":"W4N3H2_ABC_HMX","name":"W4N3H2","n":3,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":2.796,"d":11.396,"VBM_PBE":-0.609,"CBM_PBE":-0.609,"Eg_PBE":0.0,"VBM_PBE0":-1.556,"CBM_PBE0":-1.556,"Eg_PBE0":0.0,"IsGap":0,"e":-81.343,"e_rel":0.173},{"full_name":"W4N3H2_ABC_HX","name":"W4N3H2","n":3,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":2.797,"d":11.414,"VBM_PBE":-0.648,"CBM_PBE":-0.648,"Eg_PBE":0.0,"VBM_PBE0":-0.835,"CBM_PBE0":-0.835,"Eg_PBE0":0.0,"IsGap":0,"e":-81.159,"e_rel":0.357},{"full_name":"W4N3H2_ABA_H","name":"W4N3H2","n":3,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":2.842,"d":10.965,"VBM_PBE":-0.457,"CBM_PBE":-0.457,"Eg_PBE":0.0,"VBM_PBE0":-0.562,"CBM_PBE0":-0.562,"Eg_PBE0":0.0,"IsGap":0,"e":-83.122,"e_rel":-1.605},{"full_name":"W4N3H2_ABA_HMX","name":"W4N3H2","n":3,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":2.846,"d":10.973,"VBM_PBE":-0.588,"CBM_PBE":-0.588,"Eg_PBE":0.0,"VBM_PBE0":-0.786,"CBM_PBE0":-0.786,"Eg_PBE0":0.0,"IsGap":0,"e":-82.904,"e_rel":-1.388},{"full_name":"W4N3H2_ABA_HX","name":"W4N3H2","n":3,"M_label":"W","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":2.853,"d":10.957,"VBM_PBE":-0.745,"CBM_PBE":-0.745,"Eg_PBE":0.0,"VBM_PBE0":-0.893,"CBM_PBE0":-0.893,"Eg_PBE0":0.0,"IsGap":0,"e":-82.663,"e_rel":-1.147},{"full_name":"Y4N3H2_ABC_HM","name":"Y4N3H2","n":3,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.478,"d":10.54,"VBM_PBE":-0.725,"CBM_PBE":-0.725,"Eg_PBE":0.0,"VBM_PBE0":-0.342,"CBM_PBE0":-0.342,"Eg_PBE0":0.0,"IsGap":0,"e":-69.045,"e_rel":0.0},{"full_name":"Y4N3H2_ABC_HMX","name":"Y4N3H2","n":3,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.45,"d":10.767,"VBM_PBE":-1.058,"CBM_PBE":-1.058,"Eg_PBE":0.0,"VBM_PBE0":-0.834,"CBM_PBE0":-0.834,"Eg_PBE0":0.0,"IsGap":0,"e":-68.669,"e_rel":0.376},{"full_name":"Y4N3H2_ABC_HX","name":"Y4N3H2","n":3,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.424,"d":10.976,"VBM_PBE":-1.334,"CBM_PBE":-1.334,"Eg_PBE":0.0,"VBM_PBE0":-1.048,"CBM_PBE0":-1.048,"Eg_PBE0":0.0,"IsGap":0,"e":-68.307,"e_rel":0.737},{"full_name":"Y4N3H2_ABA_H","name":"Y4N3H2","n":3,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.412,"d":11.238,"VBM_PBE":-0.666,"CBM_PBE":-0.666,"Eg_PBE":0.0,"VBM_PBE0":-0.032,"CBM_PBE0":-0.032,"Eg_PBE0":0.0,"IsGap":0,"e":-66.135,"e_rel":2.909},{"full_name":"Y4N3H2_ABA_HMX","name":"Y4N3H2","n":3,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.382,"d":11.423,"VBM_PBE":-0.922,"CBM_PBE":-0.922,"Eg_PBE":0.0,"VBM_PBE0":-0.577,"CBM_PBE0":-0.577,"Eg_PBE0":0.0,"IsGap":0,"e":-65.838,"e_rel":3.206},{"full_name":"Y4N3H2_ABA_HX","name":"Y4N3H2","n":3,"M_label":"Y","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.352,"d":11.578,"VBM_PBE":-1.14,"CBM_PBE":-1.14,"Eg_PBE":0.0,"VBM_PBE0":-0.916,"CBM_PBE0":-0.916,"Eg_PBE0":0.0,"IsGap":0,"e":-65.586,"e_rel":3.458},{"full_name":"Zr4N3H2_ABC_HM","name":"Zr4N3H2","n":3,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HM","a":3.236,"d":10.013,"VBM_PBE":-0.776,"CBM_PBE":-0.776,"Eg_PBE":0.0,"VBM_PBE0":-0.668,"CBM_PBE0":-0.668,"Eg_PBE0":0.0,"IsGap":0,"e":-76.717,"e_rel":0.0},{"full_name":"Zr4N3H2_ABC_HMX","name":"Zr4N3H2","n":3,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HMX","a":3.214,"d":10.25,"VBM_PBE":-0.777,"CBM_PBE":-0.777,"Eg_PBE":0.0,"VBM_PBE0":-0.876,"CBM_PBE0":-0.876,"Eg_PBE0":0.0,"IsGap":0,"e":-76.453,"e_rel":0.264},{"full_name":"Zr4N3H2_ABC_HX","name":"Zr4N3H2","n":3,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABC","hollow_label":"HX","a":3.202,"d":10.452,"VBM_PBE":-0.795,"CBM_PBE":-0.795,"Eg_PBE":0.0,"VBM_PBE0":-0.819,"CBM_PBE0":-0.819,"Eg_PBE0":0.0,"IsGap":0,"e":-76.237,"e_rel":0.48},{"full_name":"Zr4N3H2_ABA_H","name":"Zr4N3H2","n":3,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"H","a":3.138,"d":10.915,"VBM_PBE":-1.274,"CBM_PBE":-1.274,"Eg_PBE":0.0,"VBM_PBE0":-1.324,"CBM_PBE0":-1.324,"Eg_PBE0":0.0,"IsGap":0,"e":-74.311,"e_rel":2.407},{"full_name":"Zr4N3H2_ABA_HMX","name":"Zr4N3H2","n":3,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HMX","a":3.131,"d":11.055,"VBM_PBE":-1.181,"CBM_PBE":-1.181,"Eg_PBE":0.0,"VBM_PBE0":-1.159,"CBM_PBE0":-1.159,"Eg_PBE0":0.0,"IsGap":0,"e":-74.206,"e_rel":2.511},{"full_name":"Zr4N3H2_ABA_HX","name":"Zr4N3H2","n":3,"M_label":"Zr","X_label":"N","T_label":"H","stack_label":"ABA","hollow_label":"HX","a":3.124,"d":11.171,"VBM_PBE":-1.092,"CBM_PBE":-1.092,"Eg_PBE":0.0,"VBM_PBE0":-1.042,"CBM_PBE0":-1.042,"Eg_PBE0":0.0,"IsGap":0,"e":-74.088,"e_rel":2.63},{"full_name":"Cr4C3I2_ABC_HM","name":"Cr4C3I2","n":3,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.205,"d":10.351,"VBM_PBE":0.313,"CBM_PBE":0.313,"Eg_PBE":0.0,"VBM_PBE0":0.445,"CBM_PBE0":0.445,"Eg_PBE0":0.0,"IsGap":0,"e":-66.997,"e_rel":0.0},{"full_name":"Cr4C3I2_ABC_HMX","name":"Cr4C3I2","n":3,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.194,"d":10.457,"VBM_PBE":1.825,"CBM_PBE":1.825,"Eg_PBE":0.0,"VBM_PBE0":1.819,"CBM_PBE0":1.819,"Eg_PBE0":0.0,"IsGap":0,"e":-66.637,"e_rel":0.36},{"full_name":"Cr4C3I2_ABC_HX","name":"Cr4C3I2","n":3,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.175,"d":10.625,"VBM_PBE":0.946,"CBM_PBE":0.946,"Eg_PBE":0.0,"VBM_PBE0":0.927,"CBM_PBE0":0.927,"Eg_PBE0":0.0,"IsGap":0,"e":-66.281,"e_rel":0.716},{"full_name":"Cr4C3I2_ABA_H","name":"Cr4C3I2","n":3,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":2.995,"d":11.611,"VBM_PBE":2.46,"CBM_PBE":2.46,"Eg_PBE":0.0,"VBM_PBE0":2.567,"CBM_PBE0":2.567,"Eg_PBE0":0.0,"IsGap":0,"e":-64.185,"e_rel":2.813},{"full_name":"Cr4C3I2_ABA_HMX","name":"Cr4C3I2","n":3,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.015,"d":11.692,"VBM_PBE":2.471,"CBM_PBE":2.471,"Eg_PBE":0.0,"VBM_PBE0":2.347,"CBM_PBE0":2.347,"Eg_PBE0":0.0,"IsGap":0,"e":-64.097,"e_rel":2.9},{"full_name":"Cr4C3I2_ABA_HX","name":"Cr4C3I2","n":3,"M_label":"Cr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":2.99,"d":11.613,"VBM_PBE":2.601,"CBM_PBE":2.601,"Eg_PBE":0.0,"VBM_PBE0":2.614,"CBM_PBE0":2.614,"Eg_PBE0":0.0,"IsGap":0,"e":-64.104,"e_rel":2.893},{"full_name":"Hf4C3I2_ABC_HM","name":"Hf4C3I2","n":3,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.462,"d":11.789,"VBM_PBE":0.589,"CBM_PBE":0.589,"Eg_PBE":0.0,"VBM_PBE0":0.806,"CBM_PBE0":0.806,"Eg_PBE0":0.0,"IsGap":0,"e":-78.096,"e_rel":0.0},{"full_name":"Hf4C3I2_ABC_HMX","name":"Hf4C3I2","n":3,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.442,"d":11.921,"VBM_PBE":1.71,"CBM_PBE":1.71,"Eg_PBE":0.0,"VBM_PBE0":1.926,"CBM_PBE0":1.926,"Eg_PBE0":0.0,"IsGap":0,"e":-77.915,"e_rel":0.181},{"full_name":"Hf4C3I2_ABC_HX","name":"Hf4C3I2","n":3,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.429,"d":11.995,"VBM_PBE":0.845,"CBM_PBE":0.845,"Eg_PBE":0.0,"VBM_PBE0":0.875,"CBM_PBE0":0.875,"Eg_PBE0":0.0,"IsGap":0,"e":-77.75,"e_rel":0.347},{"full_name":"Hf4C3I2_ABA_H","name":"Hf4C3I2","n":3,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.427,"d":12.714,"VBM_PBE":0.972,"CBM_PBE":0.972,"Eg_PBE":0.0,"VBM_PBE0":1.297,"CBM_PBE0":1.297,"Eg_PBE0":0.0,"IsGap":0,"e":-73.465,"e_rel":4.631},{"full_name":"Hf4C3I2_ABA_HMX","name":"Hf4C3I2","n":3,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.413,"d":12.772,"VBM_PBE":1.723,"CBM_PBE":1.723,"Eg_PBE":0.0,"VBM_PBE0":2.022,"CBM_PBE0":2.022,"Eg_PBE0":0.0,"IsGap":0,"e":-73.342,"e_rel":4.755},{"full_name":"Hf4C3I2_ABA_HX","name":"Hf4C3I2","n":3,"M_label":"Hf","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.392,"d":12.851,"VBM_PBE":0.828,"CBM_PBE":0.828,"Eg_PBE":0.0,"VBM_PBE0":0.336,"CBM_PBE0":1.182,"Eg_PBE0":0.846,"IsGap":1,"e":-73.206,"e_rel":4.89},{"full_name":"Mo4C3I2_ABC_HM","name":"Mo4C3I2","n":3,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.271,"d":11.523,"VBM_PBE":1.097,"CBM_PBE":1.097,"Eg_PBE":0.0,"VBM_PBE0":0.961,"CBM_PBE0":0.961,"Eg_PBE0":0.0,"IsGap":0,"e":-72.134,"e_rel":0.0},{"full_name":"Mo4C3I2_ABC_HMX","name":"Mo4C3I2","n":3,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.261,"d":11.528,"VBM_PBE":3.178,"CBM_PBE":3.178,"Eg_PBE":0.0,"VBM_PBE0":3.08,"CBM_PBE0":3.08,"Eg_PBE0":0.0,"IsGap":0,"e":-71.934,"e_rel":0.201},{"full_name":"Mo4C3I2_ABC_HX","name":"Mo4C3I2","n":3,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.245,"d":11.643,"VBM_PBE":1.548,"CBM_PBE":1.548,"Eg_PBE":0.0,"VBM_PBE0":1.401,"CBM_PBE0":1.401,"Eg_PBE0":0.0,"IsGap":0,"e":-71.747,"e_rel":0.387},{"full_name":"Mo4C3I2_ABA_H","name":"Mo4C3I2","n":3,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.066,"d":12.818,"VBM_PBE":1.711,"CBM_PBE":1.711,"Eg_PBE":0.0,"VBM_PBE0":1.808,"CBM_PBE0":1.808,"Eg_PBE0":0.0,"IsGap":0,"e":-71.015,"e_rel":1.119},{"full_name":"Mo4C3I2_ABA_HMX","name":"Mo4C3I2","n":3,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.071,"d":12.774,"VBM_PBE":1.556,"CBM_PBE":1.556,"Eg_PBE":0.0,"VBM_PBE0":1.548,"CBM_PBE0":1.548,"Eg_PBE0":0.0,"IsGap":0,"e":-70.956,"e_rel":1.178},{"full_name":"Mo4C3I2_ABA_HX","name":"Mo4C3I2","n":3,"M_label":"Mo","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.077,"d":12.728,"VBM_PBE":1.46,"CBM_PBE":1.46,"Eg_PBE":0.0,"VBM_PBE0":1.288,"CBM_PBE0":1.288,"Eg_PBE0":0.0,"IsGap":0,"e":-70.858,"e_rel":1.276},{"full_name":"Nb4C3I2_ABC_HM","name":"Nb4C3I2","n":3,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.318,"d":11.783,"VBM_PBE":0.515,"CBM_PBE":0.515,"Eg_PBE":0.0,"VBM_PBE0":0.506,"CBM_PBE0":0.506,"Eg_PBE0":0.0,"IsGap":0,"e":-73.969,"e_rel":0.0},{"full_name":"Nb4C3I2_ABC_HMX","name":"Nb4C3I2","n":3,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.312,"d":11.807,"VBM_PBE":2.679,"CBM_PBE":2.679,"Eg_PBE":0.0,"VBM_PBE0":2.714,"CBM_PBE0":2.714,"Eg_PBE0":0.0,"IsGap":0,"e":-74.004,"e_rel":-0.035},{"full_name":"Nb4C3I2_ABC_HX","name":"Nb4C3I2","n":3,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.294,"d":11.878,"VBM_PBE":1.267,"CBM_PBE":1.267,"Eg_PBE":0.0,"VBM_PBE0":1.323,"CBM_PBE0":1.323,"Eg_PBE0":0.0,"IsGap":0,"e":-74.04,"e_rel":-0.071},{"full_name":"Nb4C3I2_ABA_H","name":"Nb4C3I2","n":3,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.22,"d":12.836,"VBM_PBE":0.686,"CBM_PBE":0.686,"Eg_PBE":0.0,"VBM_PBE0":0.74,"CBM_PBE0":0.74,"Eg_PBE0":0.0,"IsGap":0,"e":-70.535,"e_rel":3.434},{"full_name":"Nb4C3I2_ABA_HMX","name":"Nb4C3I2","n":3,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.23,"d":12.744,"VBM_PBE":1.889,"CBM_PBE":1.889,"Eg_PBE":0.0,"VBM_PBE0":1.899,"CBM_PBE0":1.899,"Eg_PBE0":0.0,"IsGap":0,"e":-70.821,"e_rel":3.148},{"full_name":"Nb4C3I2_ABA_HX","name":"Nb4C3I2","n":3,"M_label":"Nb","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.239,"d":12.664,"VBM_PBE":1.333,"CBM_PBE":1.333,"Eg_PBE":0.0,"VBM_PBE0":1.265,"CBM_PBE0":1.265,"Eg_PBE0":0.0,"IsGap":0,"e":-71.12,"e_rel":2.849},{"full_name":"Sc4C3I2_ABC_HM","name":"Sc4C3I2","n":3,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.472,"d":12.051,"VBM_PBE":-0.882,"CBM_PBE":-0.882,"Eg_PBE":0.0,"VBM_PBE0":-1.259,"CBM_PBE0":-1.259,"Eg_PBE0":0.0,"IsGap":0,"e":-60.759,"e_rel":0.0},{"full_name":"Sc4C3I2_ABC_HMX","name":"Sc4C3I2","n":3,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.457,"d":12.231,"VBM_PBE":0.001,"CBM_PBE":0.001,"Eg_PBE":0.0,"VBM_PBE0":-0.336,"CBM_PBE0":-0.336,"Eg_PBE0":0.0,"IsGap":0,"e":-60.47,"e_rel":0.289},{"full_name":"Sc4C3I2_ABC_HX","name":"Sc4C3I2","n":3,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.424,"d":12.538,"VBM_PBE":-0.956,"CBM_PBE":-0.956,"Eg_PBE":0.0,"VBM_PBE0":-1.314,"CBM_PBE0":-1.314,"Eg_PBE0":0.0,"IsGap":0,"e":-60.198,"e_rel":0.56},{"full_name":"Sc4C3I2_ABA_H","name":"Sc4C3I2","n":3,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.507,"d":12.284,"VBM_PBE":-0.252,"CBM_PBE":-0.252,"Eg_PBE":0.0,"VBM_PBE0":-0.744,"CBM_PBE0":0.11,"Eg_PBE0":0.854,"IsGap":1,"e":-57.831,"e_rel":2.927},{"full_name":"Sc4C3I2_ABA_HMX","name":"Sc4C3I2","n":3,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.507,"d":12.305,"VBM_PBE":0.414,"CBM_PBE":0.414,"Eg_PBE":0.0,"VBM_PBE0":0.302,"CBM_PBE0":0.648,"Eg_PBE0":0.346,"IsGap":1,"e":-57.694,"e_rel":3.065},{"full_name":"Sc4C3I2_ABA_HX","name":"Sc4C3I2","n":3,"M_label":"Sc","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.502,"d":12.293,"VBM_PBE":-0.476,"CBM_PBE":-0.384,"Eg_PBE":0.092,"VBM_PBE0":-1.236,"CBM_PBE0":0.246,"Eg_PBE0":1.482,"IsGap":1,"e":-57.476,"e_rel":3.282},{"full_name":"Ta4C3I2_ABC_HM","name":"Ta4C3I2","n":3,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.293,"d":11.788,"VBM_PBE":0.858,"CBM_PBE":0.858,"Eg_PBE":0.0,"VBM_PBE0":0.845,"CBM_PBE0":0.845,"Eg_PBE0":0.0,"IsGap":0,"e":-80.934,"e_rel":0.0},{"full_name":"Ta4C3I2_ABC_HMX","name":"Ta4C3I2","n":3,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.295,"d":11.748,"VBM_PBE":2.374,"CBM_PBE":2.374,"Eg_PBE":0.0,"VBM_PBE0":2.51,"CBM_PBE0":2.51,"Eg_PBE0":0.0,"IsGap":0,"e":-81.001,"e_rel":-0.067},{"full_name":"Ta4C3I2_ABC_HX","name":"Ta4C3I2","n":3,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.277,"d":11.846,"VBM_PBE":1.213,"CBM_PBE":1.213,"Eg_PBE":0.0,"VBM_PBE0":1.265,"CBM_PBE0":1.265,"Eg_PBE0":0.0,"IsGap":0,"e":-81.032,"e_rel":-0.098},{"full_name":"Ta4C3I2_ABA_H","name":"Ta4C3I2","n":3,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.189,"d":12.873,"VBM_PBE":0.769,"CBM_PBE":0.769,"Eg_PBE":0.0,"VBM_PBE0":0.816,"CBM_PBE0":0.816,"Eg_PBE0":0.0,"IsGap":0,"e":-77.6,"e_rel":3.334},{"full_name":"Ta4C3I2_ABA_HMX","name":"Ta4C3I2","n":3,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.205,"d":12.746,"VBM_PBE":2.195,"CBM_PBE":2.195,"Eg_PBE":0.0,"VBM_PBE0":2.167,"CBM_PBE0":2.167,"Eg_PBE0":0.0,"IsGap":0,"e":-77.929,"e_rel":3.005},{"full_name":"Ta4C3I2_ABA_HX","name":"Ta4C3I2","n":3,"M_label":"Ta","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.214,"d":12.675,"VBM_PBE":1.578,"CBM_PBE":1.578,"Eg_PBE":0.0,"VBM_PBE0":1.534,"CBM_PBE0":1.534,"Eg_PBE0":0.0,"IsGap":0,"e":-78.26,"e_rel":2.674},{"full_name":"Ti4C3I2_ABC_HM","name":"Ti4C3I2","n":3,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.302,"d":10.976,"VBM_PBE":0.55,"CBM_PBE":0.55,"Eg_PBE":0.0,"VBM_PBE0":0.681,"CBM_PBE0":0.681,"Eg_PBE0":0.0,"IsGap":0,"e":-68.118,"e_rel":0.0},{"full_name":"Ti4C3I2_ABC_HMX","name":"Ti4C3I2","n":3,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.284,"d":11.103,"VBM_PBE":1.842,"CBM_PBE":1.842,"Eg_PBE":0.0,"VBM_PBE0":1.878,"CBM_PBE0":1.958,"Eg_PBE0":0.08,"IsGap":1,"e":-67.911,"e_rel":0.207},{"full_name":"Ti4C3I2_ABC_HX","name":"Ti4C3I2","n":3,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.272,"d":11.179,"VBM_PBE":1.051,"CBM_PBE":1.051,"Eg_PBE":0.0,"VBM_PBE0":1.052,"CBM_PBE0":1.052,"Eg_PBE0":0.0,"IsGap":0,"e":-67.697,"e_rel":0.421},{"full_name":"Ti4C3I2_ABA_H","name":"Ti4C3I2","n":3,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.29,"d":11.77,"VBM_PBE":0.908,"CBM_PBE":0.908,"Eg_PBE":0.0,"VBM_PBE0":0.552,"CBM_PBE0":1.244,"Eg_PBE0":0.692,"IsGap":1,"e":-64.113,"e_rel":4.005},{"full_name":"Ti4C3I2_ABA_HMX","name":"Ti4C3I2","n":3,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.277,"d":11.848,"VBM_PBE":0.813,"CBM_PBE":0.813,"Eg_PBE":0.0,"VBM_PBE0":0.46,"CBM_PBE0":1.092,"Eg_PBE0":0.632,"IsGap":1,"e":-63.931,"e_rel":4.187},{"full_name":"Ti4C3I2_ABA_HX","name":"Ti4C3I2","n":3,"M_label":"Ti","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.264,"d":11.92,"VBM_PBE":0.98,"CBM_PBE":1.026,"Eg_PBE":0.046,"VBM_PBE0":0.966,"CBM_PBE0":1.094,"Eg_PBE0":0.128,"IsGap":1,"e":-63.744,"e_rel":4.374},{"full_name":"V4C3I2_ABC_HM","name":"V4C3I2","n":3,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.188,"d":10.684,"VBM_PBE":0.99,"CBM_PBE":0.99,"Eg_PBE":0.0,"VBM_PBE0":0.759,"CBM_PBE0":0.759,"Eg_PBE0":0.0,"IsGap":0,"e":-68.407,"e_rel":0.0},{"full_name":"V4C3I2_ABC_HMX","name":"V4C3I2","n":3,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.17,"d":10.777,"VBM_PBE":1.053,"CBM_PBE":1.053,"Eg_PBE":0.0,"VBM_PBE0":1.162,"CBM_PBE0":1.162,"Eg_PBE0":0.0,"IsGap":0,"e":-68.225,"e_rel":0.182},{"full_name":"V4C3I2_ABC_HX","name":"V4C3I2","n":3,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.151,"d":10.871,"VBM_PBE":0.893,"CBM_PBE":0.893,"Eg_PBE":0.0,"VBM_PBE0":1.042,"CBM_PBE0":1.042,"Eg_PBE0":0.0,"IsGap":0,"e":-68.081,"e_rel":0.327},{"full_name":"V4C3I2_ABA_H","name":"V4C3I2","n":3,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.131,"d":11.591,"VBM_PBE":0.879,"CBM_PBE":0.879,"Eg_PBE":0.0,"VBM_PBE0":0.837,"CBM_PBE0":0.837,"Eg_PBE0":0.0,"IsGap":0,"e":-65.178,"e_rel":3.229},{"full_name":"V4C3I2_ABA_HMX","name":"V4C3I2","n":3,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.114,"d":11.614,"VBM_PBE":2.21,"CBM_PBE":2.21,"Eg_PBE":0.0,"VBM_PBE0":2.177,"CBM_PBE0":2.177,"Eg_PBE0":0.0,"IsGap":0,"e":-65.216,"e_rel":3.192},{"full_name":"V4C3I2_ABA_HX","name":"V4C3I2","n":3,"M_label":"V","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.103,"d":11.63,"VBM_PBE":0.674,"CBM_PBE":0.674,"Eg_PBE":0.0,"VBM_PBE0":0.882,"CBM_PBE0":0.882,"Eg_PBE0":0.0,"IsGap":0,"e":-65.261,"e_rel":3.147},{"full_name":"W4C3I2_ABC_HM","name":"W4C3I2","n":3,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.285,"d":11.457,"VBM_PBE":0.991,"CBM_PBE":0.991,"Eg_PBE":0.0,"VBM_PBE0":0.747,"CBM_PBE0":0.747,"Eg_PBE0":0.0,"IsGap":0,"e":-78.865,"e_rel":0.0},{"full_name":"W4C3I2_ABC_HMX","name":"W4C3I2","n":3,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.255,"d":11.6,"VBM_PBE":1.3,"CBM_PBE":1.3,"Eg_PBE":0.0,"VBM_PBE0":1.199,"CBM_PBE0":1.199,"Eg_PBE0":0.0,"IsGap":0,"e":-78.684,"e_rel":0.18},{"full_name":"W4C3I2_ABC_HX","name":"W4C3I2","n":3,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.225,"d":11.786,"VBM_PBE":0.828,"CBM_PBE":0.828,"Eg_PBE":0.0,"VBM_PBE0":0.684,"CBM_PBE0":0.684,"Eg_PBE0":0.0,"IsGap":0,"e":-78.505,"e_rel":0.359},{"full_name":"W4C3I2_ABA_H","name":"W4C3I2","n":3,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.052,"d":12.983,"VBM_PBE":1.638,"CBM_PBE":1.638,"Eg_PBE":0.0,"VBM_PBE0":1.616,"CBM_PBE0":1.616,"Eg_PBE0":0.0,"IsGap":0,"e":-78.679,"e_rel":0.186},{"full_name":"W4C3I2_ABA_HMX","name":"W4C3I2","n":3,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.069,"d":12.838,"VBM_PBE":1.759,"CBM_PBE":1.759,"Eg_PBE":0.0,"VBM_PBE0":1.992,"CBM_PBE0":1.992,"Eg_PBE0":0.0,"IsGap":0,"e":-78.647,"e_rel":0.217},{"full_name":"W4C3I2_ABA_HX","name":"W4C3I2","n":3,"M_label":"W","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.072,"d":12.785,"VBM_PBE":1.786,"CBM_PBE":1.786,"Eg_PBE":0.0,"VBM_PBE0":1.796,"CBM_PBE0":1.796,"Eg_PBE0":0.0,"IsGap":0,"e":-78.589,"e_rel":0.276},{"full_name":"Y4C3I2_ABC_HM","name":"Y4C3I2","n":3,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.738,"d":12.887,"VBM_PBE":-1.455,"CBM_PBE":-1.455,"Eg_PBE":0.0,"VBM_PBE0":-1.927,"CBM_PBE0":-1.927,"Eg_PBE0":0.0,"IsGap":0,"e":-61.017,"e_rel":0.0},{"full_name":"Y4C3I2_ABC_HMX","name":"Y4C3I2","n":3,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.734,"d":12.901,"VBM_PBE":-1.55,"CBM_PBE":-1.55,"Eg_PBE":0.0,"VBM_PBE0":-1.686,"CBM_PBE0":-1.686,"Eg_PBE0":0.0,"IsGap":0,"e":-60.801,"e_rel":0.215},{"full_name":"Y4C3I2_ABC_HX","name":"Y4C3I2","n":3,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.694,"d":13.198,"VBM_PBE":-1.768,"CBM_PBE":-1.768,"Eg_PBE":0.0,"VBM_PBE0":-1.822,"CBM_PBE0":-1.822,"Eg_PBE0":0.0,"IsGap":0,"e":-60.566,"e_rel":0.451},{"full_name":"Y4C3I2_ABA_H","name":"Y4C3I2","n":3,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.724,"d":13.281,"VBM_PBE":-0.811,"CBM_PBE":-0.811,"Eg_PBE":0.0,"VBM_PBE0":-1.229,"CBM_PBE0":-1.229,"Eg_PBE0":0.0,"IsGap":0,"e":-58.076,"e_rel":2.94},{"full_name":"Y4C3I2_ABA_HMX","name":"Y4C3I2","n":3,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.721,"d":13.286,"VBM_PBE":-0.829,"CBM_PBE":-0.829,"Eg_PBE":0.0,"VBM_PBE0":-1.378,"CBM_PBE0":-1.252,"Eg_PBE0":0.126,"IsGap":1,"e":-57.972,"e_rel":3.045},{"full_name":"Y4C3I2_ABA_HX","name":"Y4C3I2","n":3,"M_label":"Y","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.716,"d":13.335,"VBM_PBE":-0.773,"CBM_PBE":-0.773,"Eg_PBE":0.0,"VBM_PBE0":-1.584,"CBM_PBE0":-0.39,"Eg_PBE0":1.194,"IsGap":1,"e":-57.853,"e_rel":3.164},{"full_name":"Zr4C3I2_ABC_HM","name":"Zr4C3I2","n":3,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.484,"d":12.145,"VBM_PBE":0.187,"CBM_PBE":0.187,"Eg_PBE":0.0,"VBM_PBE0":0.364,"CBM_PBE0":0.364,"Eg_PBE0":0.0,"IsGap":0,"e":-72.228,"e_rel":0.0},{"full_name":"Zr4C3I2_ABC_HMX","name":"Zr4C3I2","n":3,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.485,"d":12.095,"VBM_PBE":1.293,"CBM_PBE":1.293,"Eg_PBE":0.0,"VBM_PBE0":1.44,"CBM_PBE0":1.44,"Eg_PBE0":0.0,"IsGap":0,"e":-72.106,"e_rel":0.121},{"full_name":"Zr4C3I2_ABC_HX","name":"Zr4C3I2","n":3,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.476,"d":12.138,"VBM_PBE":0.415,"CBM_PBE":0.415,"Eg_PBE":0.0,"VBM_PBE0":0.464,"CBM_PBE0":0.464,"Eg_PBE0":0.0,"IsGap":0,"e":-71.976,"e_rel":0.252},{"full_name":"Zr4C3I2_ABA_H","name":"Zr4C3I2","n":3,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.468,"d":12.868,"VBM_PBE":1.504,"CBM_PBE":1.504,"Eg_PBE":0.0,"VBM_PBE0":1.588,"CBM_PBE0":1.958,"Eg_PBE0":0.37,"IsGap":1,"e":-67.842,"e_rel":4.385},{"full_name":"Zr4C3I2_ABA_HMX","name":"Zr4C3I2","n":3,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.451,"d":12.931,"VBM_PBE":1.415,"CBM_PBE":1.415,"Eg_PBE":0.0,"VBM_PBE0":1.276,"CBM_PBE0":1.76,"Eg_PBE0":0.484,"IsGap":1,"e":-67.767,"e_rel":4.461},{"full_name":"Zr4C3I2_ABA_HX","name":"Zr4C3I2","n":3,"M_label":"Zr","X_label":"C","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.437,"d":12.999,"VBM_PBE":0.523,"CBM_PBE":0.523,"Eg_PBE":0.0,"VBM_PBE0":0.058,"CBM_PBE0":0.846,"Eg_PBE0":0.788,"IsGap":1,"e":-67.687,"e_rel":4.541},{"full_name":"Cr4N3I2_ABC_HM","name":"Cr4N3I2","n":3,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.195,"d":10.404,"VBM_PBE":2.09,"CBM_PBE":2.09,"Eg_PBE":0.0,"VBM_PBE0":2.361,"CBM_PBE0":2.361,"Eg_PBE0":0.0,"IsGap":0,"e":-67.165,"e_rel":0.0},{"full_name":"Cr4N3I2_ABC_HMX","name":"Cr4N3I2","n":3,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.144,"d":10.676,"VBM_PBE":2.334,"CBM_PBE":2.334,"Eg_PBE":0.0,"VBM_PBE0":2.234,"CBM_PBE0":2.234,"Eg_PBE0":0.0,"IsGap":0,"e":-66.09,"e_rel":1.076},{"full_name":"Cr4N3I2_ABC_HX","name":"Cr4N3I2","n":3,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.109,"d":10.755,"VBM_PBE":1.171,"CBM_PBE":1.171,"Eg_PBE":0.0,"VBM_PBE0":0.671,"CBM_PBE0":0.671,"Eg_PBE0":0.0,"IsGap":0,"e":-65.862,"e_rel":1.303},{"full_name":"Cr4N3I2_ABA_H","name":"Cr4N3I2","n":3,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.111,"d":11.635,"VBM_PBE":1.696,"CBM_PBE":1.696,"Eg_PBE":0.0,"VBM_PBE0":2.169,"CBM_PBE0":2.169,"Eg_PBE0":0.0,"IsGap":0,"e":-64.429,"e_rel":2.736},{"full_name":"Cr4N3I2_ABA_HMX","name":"Cr4N3I2","n":3,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.011,"d":11.615,"VBM_PBE":2.885,"CBM_PBE":2.885,"Eg_PBE":0.0,"VBM_PBE0":2.802,"CBM_PBE0":2.802,"Eg_PBE0":0.0,"IsGap":0,"e":-64.156,"e_rel":3.009},{"full_name":"Cr4N3I2_ABA_HX","name":"Cr4N3I2","n":3,"M_label":"Cr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":2.972,"d":11.705,"VBM_PBE":1.674,"CBM_PBE":1.674,"Eg_PBE":0.0,"VBM_PBE0":1.314,"CBM_PBE0":1.314,"Eg_PBE0":0.0,"IsGap":0,"e":-64.074,"e_rel":3.091},{"full_name":"Hf4N3I2_ABC_HM","name":"Hf4N3I2","n":3,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.397,"d":11.597,"VBM_PBE":1.496,"CBM_PBE":1.496,"Eg_PBE":0.0,"VBM_PBE0":1.649,"CBM_PBE0":1.649,"Eg_PBE0":0.0,"IsGap":0,"e":-78.743,"e_rel":0.0},{"full_name":"Hf4N3I2_ABC_HMX","name":"Hf4N3I2","n":3,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.383,"d":11.661,"VBM_PBE":2.487,"CBM_PBE":2.487,"Eg_PBE":0.0,"VBM_PBE0":2.64,"CBM_PBE0":2.64,"Eg_PBE0":0.0,"IsGap":0,"e":-78.793,"e_rel":-0.05},{"full_name":"Hf4N3I2_ABC_HX","name":"Hf4N3I2","n":3,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.357,"d":11.804,"VBM_PBE":1.767,"CBM_PBE":1.767,"Eg_PBE":0.0,"VBM_PBE0":1.766,"CBM_PBE0":1.766,"Eg_PBE0":0.0,"IsGap":0,"e":-78.741,"e_rel":0.002},{"full_name":"Hf4N3I2_ABA_H","name":"Hf4N3I2","n":3,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.26,"d":12.948,"VBM_PBE":0.822,"CBM_PBE":0.822,"Eg_PBE":0.0,"VBM_PBE0":0.653,"CBM_PBE0":0.653,"Eg_PBE0":0.0,"IsGap":0,"e":-75.243,"e_rel":3.5},{"full_name":"Hf4N3I2_ABA_HMX","name":"Hf4N3I2","n":3,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.265,"d":12.922,"VBM_PBE":2.104,"CBM_PBE":2.104,"Eg_PBE":0.0,"VBM_PBE0":1.929,"CBM_PBE0":1.929,"Eg_PBE0":0.0,"IsGap":0,"e":-75.413,"e_rel":3.33},{"full_name":"Hf4N3I2_ABA_HX","name":"Hf4N3I2","n":3,"M_label":"Hf","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.275,"d":12.86,"VBM_PBE":1.426,"CBM_PBE":1.426,"Eg_PBE":0.0,"VBM_PBE0":1.277,"CBM_PBE0":1.277,"Eg_PBE0":0.0,"IsGap":0,"e":-75.575,"e_rel":3.168},{"full_name":"Mo4N3I2_ABC_HM","name":"Mo4N3I2","n":3,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.358,"d":10.781,"VBM_PBE":2.489,"CBM_PBE":2.489,"Eg_PBE":0.0,"VBM_PBE0":2.092,"CBM_PBE0":2.649,"Eg_PBE0":0.557,"IsGap":1,"e":-70.745,"e_rel":0.0},{"full_name":"Mo4N3I2_ABC_HMX","name":"Mo4N3I2","n":3,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.345,"d":10.923,"VBM_PBE":2.334,"CBM_PBE":2.334,"Eg_PBE":0.0,"VBM_PBE0":1.944,"CBM_PBE0":2.434,"Eg_PBE0":0.49,"IsGap":1,"e":-70.403,"e_rel":0.342},{"full_name":"Mo4N3I2_ABC_HX","name":"Mo4N3I2","n":3,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.317,"d":11.125,"VBM_PBE":1.107,"CBM_PBE":1.107,"Eg_PBE":0.0,"VBM_PBE0":0.684,"CBM_PBE0":0.684,"Eg_PBE0":0.0,"IsGap":0,"e":-69.919,"e_rel":0.826},{"full_name":"Mo4N3I2_ABA_H","name":"Mo4N3I2","n":3,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.066,"d":12.611,"VBM_PBE":2.563,"CBM_PBE":2.563,"Eg_PBE":0.0,"VBM_PBE0":2.529,"CBM_PBE0":2.529,"Eg_PBE0":0.0,"IsGap":0,"e":-69.622,"e_rel":1.124},{"full_name":"Mo4N3I2_ABA_HMX","name":"Mo4N3I2","n":3,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.053,"d":12.694,"VBM_PBE":3.31,"CBM_PBE":3.31,"Eg_PBE":0.0,"VBM_PBE0":3.261,"CBM_PBE0":3.261,"Eg_PBE0":0.0,"IsGap":0,"e":-69.657,"e_rel":1.089},{"full_name":"Mo4N3I2_ABA_HX","name":"Mo4N3I2","n":3,"M_label":"Mo","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.042,"d":12.748,"VBM_PBE":1.558,"CBM_PBE":1.558,"Eg_PBE":0.0,"VBM_PBE0":1.573,"CBM_PBE0":1.573,"Eg_PBE0":0.0,"IsGap":0,"e":-69.675,"e_rel":1.07},{"full_name":"Nb4N3I2_ABC_HM","name":"Nb4N3I2","n":3,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.404,"d":11.062,"VBM_PBE":0.731,"CBM_PBE":0.731,"Eg_PBE":0.0,"VBM_PBE0":0.734,"CBM_PBE0":0.734,"Eg_PBE0":0.0,"IsGap":0,"e":-73.326,"e_rel":0.0},{"full_name":"Nb4N3I2_ABC_HMX","name":"Nb4N3I2","n":3,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.343,"d":11.412,"VBM_PBE":1.131,"CBM_PBE":1.131,"Eg_PBE":0.0,"VBM_PBE0":1.19,"CBM_PBE0":1.19,"Eg_PBE0":0.0,"IsGap":0,"e":-73.115,"e_rel":0.211},{"full_name":"Nb4N3I2_ABC_HX","name":"Nb4N3I2","n":3,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.301,"d":11.679,"VBM_PBE":1.243,"CBM_PBE":1.243,"Eg_PBE":0.0,"VBM_PBE0":1.256,"CBM_PBE0":1.256,"Eg_PBE0":0.0,"IsGap":0,"e":-72.944,"e_rel":0.381},{"full_name":"Nb4N3I2_ABA_H","name":"Nb4N3I2","n":3,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.128,"d":12.942,"VBM_PBE":1.398,"CBM_PBE":1.398,"Eg_PBE":0.0,"VBM_PBE0":1.243,"CBM_PBE0":1.243,"Eg_PBE0":0.0,"IsGap":0,"e":-72.109,"e_rel":1.217},{"full_name":"Nb4N3I2_ABA_HMX","name":"Nb4N3I2","n":3,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.136,"d":12.912,"VBM_PBE":2.671,"CBM_PBE":2.671,"Eg_PBE":0.0,"VBM_PBE0":2.612,"CBM_PBE0":2.612,"Eg_PBE0":0.0,"IsGap":0,"e":-72.143,"e_rel":1.183},{"full_name":"Nb4N3I2_ABA_HX","name":"Nb4N3I2","n":3,"M_label":"Nb","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.146,"d":12.841,"VBM_PBE":1.528,"CBM_PBE":1.528,"Eg_PBE":0.0,"VBM_PBE0":1.527,"CBM_PBE0":1.527,"Eg_PBE0":0.0,"IsGap":0,"e":-72.166,"e_rel":1.16},{"full_name":"Sc4N3I2_ABC_HM","name":"Sc4N3I2","n":3,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.409,"d":11.568,"VBM_PBE":0.013,"CBM_PBE":0.013,"Eg_PBE":0.0,"VBM_PBE0":0.275,"CBM_PBE0":0.275,"Eg_PBE0":0.0,"IsGap":0,"e":-66.835,"e_rel":0.0},{"full_name":"Sc4N3I2_ABC_HMX","name":"Sc4N3I2","n":3,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.4,"d":11.615,"VBM_PBE":0.551,"CBM_PBE":0.551,"Eg_PBE":0.0,"VBM_PBE0":0.805,"CBM_PBE0":0.805,"Eg_PBE0":0.0,"IsGap":0,"e":-66.592,"e_rel":0.243},{"full_name":"Sc4N3I2_ABC_HX","name":"Sc4N3I2","n":3,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.39,"d":11.707,"VBM_PBE":-0.074,"CBM_PBE":-0.074,"Eg_PBE":0.0,"VBM_PBE0":0.127,"CBM_PBE0":0.127,"Eg_PBE0":0.0,"IsGap":0,"e":-66.352,"e_rel":0.484},{"full_name":"Sc4N3I2_ABA_H","name":"Sc4N3I2","n":3,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.354,"d":12.475,"VBM_PBE":0.771,"CBM_PBE":0.771,"Eg_PBE":0.0,"VBM_PBE0":0.952,"CBM_PBE0":1.668,"Eg_PBE0":0.716,"IsGap":1,"e":-63.434,"e_rel":3.401},{"full_name":"Sc4N3I2_ABA_HMX","name":"Sc4N3I2","n":3,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.34,"d":12.557,"VBM_PBE":-0.015,"CBM_PBE":-0.015,"Eg_PBE":0.0,"VBM_PBE0":0.238,"CBM_PBE0":0.812,"Eg_PBE0":0.574,"IsGap":1,"e":-63.206,"e_rel":3.63},{"full_name":"Sc4N3I2_ABA_HX","name":"Sc4N3I2","n":3,"M_label":"Sc","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.336,"d":12.572,"VBM_PBE":0.26,"CBM_PBE":0.26,"Eg_PBE":0.0,"VBM_PBE0":0.648,"CBM_PBE0":1.076,"Eg_PBE0":0.428,"IsGap":1,"e":-62.985,"e_rel":3.851},{"full_name":"Ta4N3I2_ABC_HM","name":"Ta4N3I2","n":3,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.377,"d":11.084,"VBM_PBE":2.386,"CBM_PBE":2.386,"Eg_PBE":0.0,"VBM_PBE0":2.362,"CBM_PBE0":2.362,"Eg_PBE0":0.0,"IsGap":0,"e":-79.313,"e_rel":0.0},{"full_name":"Ta4N3I2_ABC_HMX","name":"Ta4N3I2","n":3,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.339,"d":11.267,"VBM_PBE":2.412,"CBM_PBE":2.412,"Eg_PBE":0.0,"VBM_PBE0":2.447,"CBM_PBE0":2.447,"Eg_PBE0":0.0,"IsGap":0,"e":-79.185,"e_rel":0.128},{"full_name":"Ta4N3I2_ABC_HX","name":"Ta4N3I2","n":3,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.279,"d":11.592,"VBM_PBE":1.411,"CBM_PBE":1.411,"Eg_PBE":0.0,"VBM_PBE0":1.507,"CBM_PBE0":1.507,"Eg_PBE0":0.0,"IsGap":0,"e":-79.137,"e_rel":0.175},{"full_name":"Ta4N3I2_ABA_H","name":"Ta4N3I2","n":3,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.102,"d":12.992,"VBM_PBE":1.487,"CBM_PBE":1.487,"Eg_PBE":0.0,"VBM_PBE0":1.342,"CBM_PBE0":1.342,"Eg_PBE0":0.0,"IsGap":0,"e":-78.626,"e_rel":0.686},{"full_name":"Ta4N3I2_ABA_HMX","name":"Ta4N3I2","n":3,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.108,"d":12.956,"VBM_PBE":3.056,"CBM_PBE":3.056,"Eg_PBE":0.0,"VBM_PBE0":3.003,"CBM_PBE0":3.003,"Eg_PBE0":0.0,"IsGap":0,"e":-78.715,"e_rel":0.598},{"full_name":"Ta4N3I2_ABA_HX","name":"Ta4N3I2","n":3,"M_label":"Ta","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.112,"d":12.912,"VBM_PBE":1.592,"CBM_PBE":1.592,"Eg_PBE":0.0,"VBM_PBE0":1.606,"CBM_PBE0":1.606,"Eg_PBE0":0.0,"IsGap":0,"e":-78.791,"e_rel":0.522},{"full_name":"Ti4N3I2_ABC_HM","name":"Ti4N3I2","n":3,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.244,"d":10.919,"VBM_PBE":1.884,"CBM_PBE":1.884,"Eg_PBE":0.0,"VBM_PBE0":2.012,"CBM_PBE0":2.012,"Eg_PBE0":0.0,"IsGap":0,"e":-69.661,"e_rel":0.0},{"full_name":"Ti4N3I2_ABC_HMX","name":"Ti4N3I2","n":3,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.224,"d":11.022,"VBM_PBE":1.155,"CBM_PBE":1.155,"Eg_PBE":0.0,"VBM_PBE0":1.235,"CBM_PBE0":1.235,"Eg_PBE0":0.0,"IsGap":0,"e":-69.58,"e_rel":0.081},{"full_name":"Ti4N3I2_ABC_HX","name":"Ti4N3I2","n":3,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.22,"d":11.036,"VBM_PBE":1.15,"CBM_PBE":1.15,"Eg_PBE":0.0,"VBM_PBE0":1.176,"CBM_PBE0":1.312,"Eg_PBE0":0.136,"IsGap":1,"e":-69.46,"e_rel":0.201},{"full_name":"Ti4N3I2_ABA_H","name":"Ti4N3I2","n":3,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.158,"d":11.999,"VBM_PBE":1.118,"CBM_PBE":1.118,"Eg_PBE":0.0,"VBM_PBE0":1.315,"CBM_PBE0":1.315,"Eg_PBE0":0.0,"IsGap":0,"e":-66.294,"e_rel":3.367},{"full_name":"Ti4N3I2_ABA_HMX","name":"Ti4N3I2","n":3,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.152,"d":11.988,"VBM_PBE":1.412,"CBM_PBE":1.412,"Eg_PBE":0.0,"VBM_PBE0":1.614,"CBM_PBE0":1.614,"Eg_PBE0":0.0,"IsGap":0,"e":-66.367,"e_rel":3.294},{"full_name":"Ti4N3I2_ABA_HX","name":"Ti4N3I2","n":3,"M_label":"Ti","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.146,"d":12.005,"VBM_PBE":0.816,"CBM_PBE":0.816,"Eg_PBE":0.0,"VBM_PBE0":0.991,"CBM_PBE0":0.991,"Eg_PBE0":0.0,"IsGap":0,"e":-66.439,"e_rel":3.222},{"full_name":"V4N3I2_ABC_HM","name":"V4N3I2","n":3,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.189,"d":10.478,"VBM_PBE":0.825,"CBM_PBE":0.825,"Eg_PBE":0.0,"VBM_PBE0":0.303,"CBM_PBE0":0.303,"Eg_PBE0":0.0,"IsGap":0,"e":-68.877,"e_rel":0.0},{"full_name":"V4N3I2_ABC_HMX","name":"V4N3I2","n":3,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.151,"d":10.731,"VBM_PBE":2.34,"CBM_PBE":2.34,"Eg_PBE":0.0,"VBM_PBE0":2.142,"CBM_PBE0":2.142,"Eg_PBE0":0.0,"IsGap":0,"e":-68.594,"e_rel":0.283},{"full_name":"V4N3I2_ABC_HX","name":"V4N3I2","n":3,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.124,"d":10.924,"VBM_PBE":1.282,"CBM_PBE":1.282,"Eg_PBE":0.0,"VBM_PBE0":1.198,"CBM_PBE0":1.198,"Eg_PBE0":0.0,"IsGap":0,"e":-68.392,"e_rel":0.484},{"full_name":"V4N3I2_ABA_H","name":"V4N3I2","n":3,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":2.99,"d":11.904,"VBM_PBE":1.955,"CBM_PBE":1.955,"Eg_PBE":0.0,"VBM_PBE0":1.666,"CBM_PBE0":1.666,"Eg_PBE0":0.0,"IsGap":0,"e":-66.666,"e_rel":2.211},{"full_name":"V4N3I2_ABA_HMX","name":"V4N3I2","n":3,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":2.989,"d":11.89,"VBM_PBE":2.919,"CBM_PBE":2.919,"Eg_PBE":0.0,"VBM_PBE0":3.401,"CBM_PBE0":3.401,"Eg_PBE0":0.0,"IsGap":0,"e":-66.707,"e_rel":2.17},{"full_name":"V4N3I2_ABA_HX","name":"V4N3I2","n":3,"M_label":"V","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.007,"d":11.756,"VBM_PBE":2.667,"CBM_PBE":2.667,"Eg_PBE":0.0,"VBM_PBE0":2.365,"CBM_PBE0":2.365,"Eg_PBE0":0.0,"IsGap":0,"e":-66.782,"e_rel":2.095},{"full_name":"W4N3I2_ABC_HM","name":"W4N3I2","n":3,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.005,"d":13.07,"VBM_PBE":1.363,"CBM_PBE":1.363,"Eg_PBE":0.0,"VBM_PBE0":1.269,"CBM_PBE0":1.269,"Eg_PBE0":0.0,"IsGap":0,"e":-73.983,"e_rel":0.0},{"full_name":"W4N3I2_ABC_HMX","name":"W4N3I2","n":3,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.007,"d":13.054,"VBM_PBE":1.387,"CBM_PBE":1.387,"Eg_PBE":0.0,"VBM_PBE0":1.252,"CBM_PBE0":1.252,"Eg_PBE0":0.0,"IsGap":0,"e":-73.964,"e_rel":0.019},{"full_name":"W4N3I2_ABC_HX","name":"W4N3I2","n":3,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.21,"d":11.593,"VBM_PBE":1.244,"CBM_PBE":1.244,"Eg_PBE":0.0,"VBM_PBE0":1.199,"CBM_PBE0":1.199,"Eg_PBE0":0.0,"IsGap":0,"e":-74.997,"e_rel":-1.014},{"full_name":"W4N3I2_ABA_H","name":"W4N3I2","n":3,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.045,"d":12.814,"VBM_PBE":3.164,"CBM_PBE":3.164,"Eg_PBE":0.0,"VBM_PBE0":3.199,"CBM_PBE0":3.199,"Eg_PBE0":0.0,"IsGap":0,"e":-76.034,"e_rel":-2.051},{"full_name":"W4N3I2_ABA_HMX","name":"W4N3I2","n":3,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.046,"d":12.815,"VBM_PBE":3.254,"CBM_PBE":3.254,"Eg_PBE":0.0,"VBM_PBE0":3.302,"CBM_PBE0":3.302,"Eg_PBE0":0.0,"IsGap":0,"e":-76.071,"e_rel":-2.087},{"full_name":"W4N3I2_ABA_HX","name":"W4N3I2","n":3,"M_label":"W","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.044,"d":12.807,"VBM_PBE":2.096,"CBM_PBE":2.096,"Eg_PBE":0.0,"VBM_PBE0":2.207,"CBM_PBE0":2.207,"Eg_PBE0":0.0,"IsGap":0,"e":-76.117,"e_rel":-2.134},{"full_name":"Y4N3I2_ABC_HM","name":"Y4N3I2","n":3,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.63,"d":12.564,"VBM_PBE":0.197,"CBM_PBE":0.197,"Eg_PBE":0.0,"VBM_PBE0":0.416,"CBM_PBE0":0.416,"Eg_PBE0":0.0,"IsGap":0,"e":-67.38,"e_rel":0.0},{"full_name":"Y4N3I2_ABC_HMX","name":"Y4N3I2","n":3,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.616,"d":12.632,"VBM_PBE":0.809,"CBM_PBE":0.809,"Eg_PBE":0.0,"VBM_PBE0":1.013,"CBM_PBE0":1.013,"Eg_PBE0":0.0,"IsGap":0,"e":-67.182,"e_rel":0.197},{"full_name":"Y4N3I2_ABC_HX","name":"Y4N3I2","n":3,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.611,"d":12.686,"VBM_PBE":0.0,"CBM_PBE":0.0,"Eg_PBE":0.0,"VBM_PBE0":0.185,"CBM_PBE0":0.185,"Eg_PBE0":0.0,"IsGap":0,"e":-66.996,"e_rel":0.383},{"full_name":"Y4N3I2_ABA_H","name":"Y4N3I2","n":3,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.571,"d":13.379,"VBM_PBE":0.319,"CBM_PBE":0.319,"Eg_PBE":0.0,"VBM_PBE0":0.839,"CBM_PBE0":0.839,"Eg_PBE0":0.0,"IsGap":0,"e":-64.089,"e_rel":3.291},{"full_name":"Y4N3I2_ABA_HMX","name":"Y4N3I2","n":3,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.55,"d":13.485,"VBM_PBE":0.935,"CBM_PBE":0.935,"Eg_PBE":0.0,"VBM_PBE0":1.397,"CBM_PBE0":1.397,"Eg_PBE0":0.0,"IsGap":0,"e":-63.932,"e_rel":3.448},{"full_name":"Y4N3I2_ABA_HX","name":"Y4N3I2","n":3,"M_label":"Y","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.543,"d":13.498,"VBM_PBE":-0.054,"CBM_PBE":-0.054,"Eg_PBE":0.0,"VBM_PBE0":0.378,"CBM_PBE0":0.378,"Eg_PBE0":0.0,"IsGap":0,"e":-63.78,"e_rel":3.599},{"full_name":"Zr4N3I2_ABC_HM","name":"Zr4N3I2","n":3,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HM","a":3.448,"d":11.776,"VBM_PBE":0.923,"CBM_PBE":0.923,"Eg_PBE":0.0,"VBM_PBE0":1.068,"CBM_PBE0":1.068,"Eg_PBE0":0.0,"IsGap":0,"e":-73.569,"e_rel":0.0},{"full_name":"Zr4N3I2_ABC_HMX","name":"Zr4N3I2","n":3,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HMX","a":3.432,"d":11.868,"VBM_PBE":1.925,"CBM_PBE":1.925,"Eg_PBE":0.0,"VBM_PBE0":2.046,"CBM_PBE0":2.046,"Eg_PBE0":0.0,"IsGap":0,"e":-73.573,"e_rel":-0.005},{"full_name":"Zr4N3I2_ABC_HX","name":"Zr4N3I2","n":3,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABC","hollow_label":"HX","a":3.425,"d":11.893,"VBM_PBE":2.045,"CBM_PBE":2.045,"Eg_PBE":0.0,"VBM_PBE0":2.157,"CBM_PBE0":2.157,"Eg_PBE0":0.0,"IsGap":0,"e":-73.559,"e_rel":0.01},{"full_name":"Zr4N3I2_ABA_H","name":"Zr4N3I2","n":3,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"H","a":3.301,"d":13.127,"VBM_PBE":0.428,"CBM_PBE":0.428,"Eg_PBE":0.0,"VBM_PBE0":0.232,"CBM_PBE0":0.232,"Eg_PBE0":0.0,"IsGap":0,"e":-70.203,"e_rel":3.366},{"full_name":"Zr4N3I2_ABA_HMX","name":"Zr4N3I2","n":3,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HMX","a":3.315,"d":13.013,"VBM_PBE":1.799,"CBM_PBE":1.799,"Eg_PBE":0.0,"VBM_PBE0":1.688,"CBM_PBE0":1.688,"Eg_PBE0":0.0,"IsGap":0,"e":-70.34,"e_rel":3.229},{"full_name":"Zr4N3I2_ABA_HX","name":"Zr4N3I2","n":3,"M_label":"Zr","X_label":"N","T_label":"I","stack_label":"ABA","hollow_label":"HX","a":3.324,"d":12.982,"VBM_PBE":0.478,"CBM_PBE":0.478,"Eg_PBE":0.0,"VBM_PBE0":0.376,"CBM_PBE0":0.376,"Eg_PBE0":0.0,"IsGap":0,"e":-70.485,"e_rel":3.083},{"full_name":"Cr4C3N2H2_ABC_HM","name":"Cr4C3N2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.901,"d":11.184,"VBM_PBE":0.2,"CBM_PBE":0.2,"Eg_PBE":0.0,"VBM_PBE0":-0.042,"CBM_PBE0":-0.042,"Eg_PBE0":0.0,"IsGap":0,"e":-89.717,"e_rel":0.0},{"full_name":"Cr4C3N2H2_ABC_HMX","name":"Cr4C3N2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.831,"d":11.537,"VBM_PBE":0.267,"CBM_PBE":0.267,"Eg_PBE":0.0,"VBM_PBE0":-0.05,"CBM_PBE0":-0.05,"Eg_PBE0":0.0,"IsGap":0,"e":-90.033,"e_rel":-0.315},{"full_name":"Cr4C3N2H2_ABC_HX","name":"Cr4C3N2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.787,"d":11.707,"VBM_PBE":0.403,"CBM_PBE":0.403,"Eg_PBE":0.0,"VBM_PBE0":-0.188,"CBM_PBE0":-0.188,"Eg_PBE0":0.0,"IsGap":0,"e":-90.351,"e_rel":-0.633},{"full_name":"Cr4C3N2H2_ABA_H","name":"Cr4C3N2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.705,"d":12.246,"VBM_PBE":0.456,"CBM_PBE":0.456,"Eg_PBE":0.0,"VBM_PBE0":0.293,"CBM_PBE0":0.293,"Eg_PBE0":0.0,"IsGap":0,"e":-90.756,"e_rel":-1.039},{"full_name":"Cr4C3N2H2_ABA_HMX","name":"Cr4C3N2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.702,"d":12.23,"VBM_PBE":0.418,"CBM_PBE":0.418,"Eg_PBE":0.0,"VBM_PBE0":0.588,"CBM_PBE0":0.72,"Eg_PBE0":0.132,"IsGap":1,"e":-91.121,"e_rel":-1.404},{"full_name":"Cr4C3N2H2_ABA_HX","name":"Cr4C3N2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.699,"d":12.212,"VBM_PBE":0.397,"CBM_PBE":0.397,"Eg_PBE":0.0,"VBM_PBE0":0.255,"CBM_PBE0":0.255,"Eg_PBE0":0.0,"IsGap":0,"e":-91.488,"e_rel":-1.771},{"full_name":"Hf4C3N2H2_ABC_HM","name":"Hf4C3N2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.286,"d":12.355,"VBM_PBE":-0.512,"CBM_PBE":-0.512,"Eg_PBE":0.0,"VBM_PBE0":-0.584,"CBM_PBE0":-0.584,"Eg_PBE0":0.0,"IsGap":0,"e":-100.81,"e_rel":0.0},{"full_name":"Hf4C3N2H2_ABC_HMX","name":"Hf4C3N2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.276,"d":12.436,"VBM_PBE":-0.574,"CBM_PBE":-0.574,"Eg_PBE":0.0,"VBM_PBE0":-0.591,"CBM_PBE0":-0.591,"Eg_PBE0":0.0,"IsGap":0,"e":-100.312,"e_rel":0.498},{"full_name":"Hf4C3N2H2_ABC_HX","name":"Hf4C3N2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.269,"d":12.504,"VBM_PBE":-0.602,"CBM_PBE":-0.602,"Eg_PBE":0.0,"VBM_PBE0":-0.838,"CBM_PBE0":-0.476,"Eg_PBE0":0.362,"IsGap":1,"e":-99.822,"e_rel":0.988},{"full_name":"Hf4C3N2H2_ABA_H","name":"Hf4C3N2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.252,"d":13.024,"VBM_PBE":-0.325,"CBM_PBE":-0.325,"Eg_PBE":0.0,"VBM_PBE0":-0.808,"CBM_PBE0":0.004,"Eg_PBE0":0.812,"IsGap":1,"e":-96.544,"e_rel":4.266},{"full_name":"Hf4C3N2H2_ABA_HMX","name":"Hf4C3N2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.239,"d":13.133,"VBM_PBE":-0.315,"CBM_PBE":-0.315,"Eg_PBE":0.0,"VBM_PBE0":-0.564,"CBM_PBE0":-0.02,"Eg_PBE0":0.544,"IsGap":1,"e":-96.103,"e_rel":4.707},{"full_name":"Hf4C3N2H2_ABA_HX","name":"Hf4C3N2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.22,"d":13.25,"VBM_PBE":-0.436,"CBM_PBE":-0.296,"Eg_PBE":0.14,"VBM_PBE0":-0.756,"CBM_PBE0":0.126,"Eg_PBE0":0.882,"IsGap":1,"e":-95.66,"e_rel":5.15},{"full_name":"Mo4C3N2H2_ABC_HM","name":"Mo4C3N2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.057,"d":12.079,"VBM_PBE":0.92,"CBM_PBE":0.92,"Eg_PBE":0.0,"VBM_PBE0":0.948,"CBM_PBE0":0.948,"Eg_PBE0":0.0,"IsGap":0,"e":-94.185,"e_rel":0.0},{"full_name":"Mo4C3N2H2_ABC_HMX","name":"Mo4C3N2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.042,"d":12.146,"VBM_PBE":0.969,"CBM_PBE":0.969,"Eg_PBE":0.0,"VBM_PBE0":0.92,"CBM_PBE0":0.92,"Eg_PBE0":0.0,"IsGap":0,"e":-94.881,"e_rel":-0.696},{"full_name":"Mo4C3N2H2_ABC_HX","name":"Mo4C3N2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.025,"d":12.229,"VBM_PBE":0.852,"CBM_PBE":0.852,"Eg_PBE":0.0,"VBM_PBE0":0.78,"CBM_PBE0":0.78,"Eg_PBE0":0.0,"IsGap":0,"e":-95.532,"e_rel":-1.346},{"full_name":"Mo4C3N2H2_ABA_H","name":"Mo4C3N2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.921,"d":13.075,"VBM_PBE":0.666,"CBM_PBE":0.666,"Eg_PBE":0.0,"VBM_PBE0":0.751,"CBM_PBE0":0.751,"Eg_PBE0":0.0,"IsGap":0,"e":-95.819,"e_rel":-1.634},{"full_name":"Mo4C3N2H2_ABA_HMX","name":"Mo4C3N2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.922,"d":13.014,"VBM_PBE":0.631,"CBM_PBE":0.631,"Eg_PBE":0.0,"VBM_PBE0":0.539,"CBM_PBE0":0.539,"Eg_PBE0":0.0,"IsGap":0,"e":-96.483,"e_rel":-2.298},{"full_name":"Mo4C3N2H2_ABA_HX","name":"Mo4C3N2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.922,"d":12.958,"VBM_PBE":0.578,"CBM_PBE":0.578,"Eg_PBE":0.0,"VBM_PBE0":0.598,"CBM_PBE0":0.598,"Eg_PBE0":0.0,"IsGap":0,"e":-97.116,"e_rel":-2.931},{"full_name":"Nb4C3N2H2_ABC_HM","name":"Nb4C3N2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.166,"d":12.191,"VBM_PBE":-0.006,"CBM_PBE":-0.006,"Eg_PBE":0.0,"VBM_PBE0":0.005,"CBM_PBE0":0.005,"Eg_PBE0":0.0,"IsGap":0,"e":-96.834,"e_rel":0.0},{"full_name":"Nb4C3N2H2_ABC_HMX","name":"Nb4C3N2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.145,"d":12.316,"VBM_PBE":-0.281,"CBM_PBE":-0.281,"Eg_PBE":0.0,"VBM_PBE0":-0.288,"CBM_PBE0":-0.288,"Eg_PBE0":0.0,"IsGap":0,"e":-96.838,"e_rel":-0.005},{"full_name":"Nb4C3N2H2_ABC_HX","name":"Nb4C3N2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.137,"d":12.385,"VBM_PBE":-0.51,"CBM_PBE":-0.51,"Eg_PBE":0.0,"VBM_PBE0":-0.546,"CBM_PBE0":-0.546,"Eg_PBE0":0.0,"IsGap":0,"e":-96.845,"e_rel":-0.012},{"full_name":"Nb4C3N2H2_ABA_H","name":"Nb4C3N2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.099,"d":12.971,"VBM_PBE":0.1,"CBM_PBE":0.1,"Eg_PBE":0.0,"VBM_PBE0":0.245,"CBM_PBE0":0.245,"Eg_PBE0":0.0,"IsGap":0,"e":-94.511,"e_rel":2.322},{"full_name":"Nb4C3N2H2_ABA_HMX","name":"Nb4C3N2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.086,"d":13.054,"VBM_PBE":-0.213,"CBM_PBE":-0.213,"Eg_PBE":0.0,"VBM_PBE0":-0.338,"CBM_PBE0":-0.338,"Eg_PBE0":0.0,"IsGap":0,"e":-94.489,"e_rel":2.345},{"full_name":"Nb4C3N2H2_ABA_HX","name":"Nb4C3N2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.077,"d":13.099,"VBM_PBE":-0.507,"CBM_PBE":-0.507,"Eg_PBE":0.0,"VBM_PBE0":-0.66,"CBM_PBE0":-0.66,"Eg_PBE0":0.0,"IsGap":0,"e":-94.481,"e_rel":2.353},{"full_name":"Sc4C3N2H2_ABC_HM","name":"Sc4C3N2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.31,"d":12.337,"VBM_PBE":-1.592,"CBM_PBE":-1.592,"Eg_PBE":0.0,"VBM_PBE0":-1.943,"CBM_PBE0":-1.943,"Eg_PBE0":0.0,"IsGap":0,"e":-80.353,"e_rel":0.0},{"full_name":"Sc4C3N2H2_ABC_HMX","name":"Sc4C3N2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.306,"d":12.429,"VBM_PBE":-1.594,"CBM_PBE":-1.594,"Eg_PBE":0.0,"VBM_PBE0":-1.829,"CBM_PBE0":-1.829,"Eg_PBE0":0.0,"IsGap":0,"e":-79.997,"e_rel":0.356},{"full_name":"Sc4C3N2H2_ABC_HX","name":"Sc4C3N2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.316,"d":12.417,"VBM_PBE":-1.607,"CBM_PBE":-1.607,"Eg_PBE":0.0,"VBM_PBE0":-1.794,"CBM_PBE0":-1.794,"Eg_PBE0":0.0,"IsGap":0,"e":-79.631,"e_rel":0.721},{"full_name":"Sc4C3N2H2_ABA_H","name":"Sc4C3N2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.327,"d":12.625,"VBM_PBE":-1.399,"CBM_PBE":-1.399,"Eg_PBE":0.0,"VBM_PBE0":-1.469,"CBM_PBE0":-1.469,"Eg_PBE0":0.0,"IsGap":0,"e":-78.629,"e_rel":1.723},{"full_name":"Sc4C3N2H2_ABA_HMX","name":"Sc4C3N2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.473,"d":12.58,"VBM_PBE":-0.932,"CBM_PBE":-0.932,"Eg_PBE":0.0,"VBM_PBE0":-1.173,"CBM_PBE0":-1.173,"Eg_PBE0":0.0,"IsGap":0,"e":-79.214,"e_rel":1.139},{"full_name":"Sc4C3N2H2_ABA_HX","name":"Sc4C3N2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.331,"d":12.676,"VBM_PBE":-1.34,"CBM_PBE":-1.34,"Eg_PBE":0.0,"VBM_PBE0":-1.316,"CBM_PBE0":-1.316,"Eg_PBE0":0.0,"IsGap":0,"e":-78.12,"e_rel":2.233},{"full_name":"Ta4C3N2H2_ABC_HM","name":"Ta4C3N2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.151,"d":12.111,"VBM_PBE":0.483,"CBM_PBE":0.483,"Eg_PBE":0.0,"VBM_PBE0":0.58,"CBM_PBE0":0.58,"Eg_PBE0":0.0,"IsGap":0,"e":-105.09,"e_rel":0.0},{"full_name":"Ta4C3N2H2_ABC_HMX","name":"Ta4C3N2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.137,"d":12.215,"VBM_PBE":0.225,"CBM_PBE":0.225,"Eg_PBE":0.0,"VBM_PBE0":0.269,"CBM_PBE0":0.269,"Eg_PBE0":0.0,"IsGap":0,"e":-105.1,"e_rel":-0.01},{"full_name":"Ta4C3N2H2_ABC_HX","name":"Ta4C3N2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.124,"d":12.275,"VBM_PBE":-0.156,"CBM_PBE":-0.156,"Eg_PBE":0.0,"VBM_PBE0":-0.456,"CBM_PBE0":0.018,"Eg_PBE0":0.474,"IsGap":1,"e":-105.104,"e_rel":-0.015},{"full_name":"Ta4C3N2H2_ABA_H","name":"Ta4C3N2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.082,"d":12.94,"VBM_PBE":0.56,"CBM_PBE":0.56,"Eg_PBE":0.0,"VBM_PBE0":0.822,"CBM_PBE0":0.822,"Eg_PBE0":0.0,"IsGap":0,"e":-102.764,"e_rel":2.326},{"full_name":"Ta4C3N2H2_ABA_HMX","name":"Ta4C3N2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.072,"d":13.003,"VBM_PBE":0.17,"CBM_PBE":0.17,"Eg_PBE":0.0,"VBM_PBE0":0.092,"CBM_PBE0":0.092,"Eg_PBE0":0.0,"IsGap":0,"e":-102.678,"e_rel":2.412},{"full_name":"Ta4C3N2H2_ABA_HX","name":"Ta4C3N2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.064,"d":13.063,"VBM_PBE":-0.105,"CBM_PBE":-0.105,"Eg_PBE":0.0,"VBM_PBE0":-0.481,"CBM_PBE0":-0.481,"Eg_PBE0":0.0,"IsGap":0,"e":-102.607,"e_rel":2.482},{"full_name":"Ti4C3N2H2_ABC_HM","name":"Ti4C3N2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.059,"d":11.744,"VBM_PBE":-0.349,"CBM_PBE":-0.349,"Eg_PBE":0.0,"VBM_PBE0":-0.288,"CBM_PBE0":-0.288,"Eg_PBE0":0.0,"IsGap":0,"e":-90.86,"e_rel":0.0},{"full_name":"Ti4C3N2H2_ABC_HMX","name":"Ti4C3N2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.057,"d":11.789,"VBM_PBE":-0.427,"CBM_PBE":-0.427,"Eg_PBE":0.0,"VBM_PBE0":-0.318,"CBM_PBE0":-0.318,"Eg_PBE0":0.0,"IsGap":0,"e":-90.43,"e_rel":0.43},{"full_name":"Ti4C3N2H2_ABC_HX","name":"Ti4C3N2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.049,"d":11.874,"VBM_PBE":-0.456,"CBM_PBE":-0.456,"Eg_PBE":0.0,"VBM_PBE0":-0.28,"CBM_PBE0":-0.28,"Eg_PBE0":0.0,"IsGap":0,"e":-89.992,"e_rel":0.868},{"full_name":"Ti4C3N2H2_ABA_H","name":"Ti4C3N2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.049,"d":12.301,"VBM_PBE":-0.165,"CBM_PBE":-0.165,"Eg_PBE":0.0,"VBM_PBE0":-0.428,"CBM_PBE0":0.18,"Eg_PBE0":0.608,"IsGap":1,"e":-87.244,"e_rel":3.616},{"full_name":"Ti4C3N2H2_ABA_HMX","name":"Ti4C3N2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.027,"d":12.453,"VBM_PBE":-0.201,"CBM_PBE":-0.201,"Eg_PBE":0.0,"VBM_PBE0":-0.414,"CBM_PBE0":0.208,"Eg_PBE0":0.622,"IsGap":1,"e":-86.846,"e_rel":4.014},{"full_name":"Ti4C3N2H2_ABA_HX","name":"Ti4C3N2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.023,"d":12.504,"VBM_PBE":-0.079,"CBM_PBE":-0.079,"Eg_PBE":0.0,"VBM_PBE0":-0.172,"CBM_PBE0":0.294,"Eg_PBE0":0.466,"IsGap":1,"e":-86.464,"e_rel":4.396},{"full_name":"V4C3N2H2_ABC_HM","name":"V4C3N2H2","n":3,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.914,"d":11.481,"VBM_PBE":0.175,"CBM_PBE":0.175,"Eg_PBE":0.0,"VBM_PBE0":0.23,"CBM_PBE0":0.23,"Eg_PBE0":0.0,"IsGap":0,"e":-92.271,"e_rel":0.0},{"full_name":"V4C3N2H2_ABC_HMX","name":"V4C3N2H2","n":3,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.899,"d":11.593,"VBM_PBE":-0.02,"CBM_PBE":-0.02,"Eg_PBE":0.0,"VBM_PBE0":-0.021,"CBM_PBE0":-0.021,"Eg_PBE0":0.0,"IsGap":0,"e":-92.127,"e_rel":0.144},{"full_name":"V4C3N2H2_ABC_HX","name":"V4C3N2H2","n":3,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.884,"d":11.689,"VBM_PBE":-0.298,"CBM_PBE":-0.298,"Eg_PBE":0.0,"VBM_PBE0":-0.17,"CBM_PBE0":-0.17,"Eg_PBE0":0.0,"IsGap":0,"e":-91.995,"e_rel":0.276},{"full_name":"V4C3N2H2_ABA_H","name":"V4C3N2H2","n":3,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.843,"d":12.241,"VBM_PBE":0.199,"CBM_PBE":0.199,"Eg_PBE":0.0,"VBM_PBE0":-0.169,"CBM_PBE0":-0.169,"Eg_PBE0":0.0,"IsGap":0,"e":-90.415,"e_rel":1.856},{"full_name":"V4C3N2H2_ABA_HMX","name":"V4C3N2H2","n":3,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.838,"d":12.291,"VBM_PBE":-0.045,"CBM_PBE":-0.045,"Eg_PBE":0.0,"VBM_PBE0":-0.116,"CBM_PBE0":-0.116,"Eg_PBE0":0.0,"IsGap":0,"e":-90.336,"e_rel":1.935},{"full_name":"V4C3N2H2_ABA_HX","name":"V4C3N2H2","n":3,"M_label":"V","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.829,"d":12.367,"VBM_PBE":-0.259,"CBM_PBE":-0.259,"Eg_PBE":0.0,"VBM_PBE0":-0.476,"CBM_PBE0":-0.476,"Eg_PBE0":0.0,"IsGap":0,"e":-90.24,"e_rel":2.031},{"full_name":"W4C3N2H2_ABC_HM","name":"W4C3N2H2","n":3,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.056,"d":12.127,"VBM_PBE":0.944,"CBM_PBE":0.944,"Eg_PBE":0.0,"VBM_PBE0":1.039,"CBM_PBE0":1.039,"Eg_PBE0":0.0,"IsGap":0,"e":-102.058,"e_rel":0.0},{"full_name":"W4C3N2H2_ABC_HMX","name":"W4C3N2H2","n":3,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.042,"d":12.185,"VBM_PBE":0.976,"CBM_PBE":0.976,"Eg_PBE":0.0,"VBM_PBE0":1.086,"CBM_PBE0":1.086,"Eg_PBE0":0.0,"IsGap":0,"e":-102.811,"e_rel":-0.753},{"full_name":"W4C3N2H2_ABC_HX","name":"W4C3N2H2","n":3,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.027,"d":12.282,"VBM_PBE":1.054,"CBM_PBE":1.054,"Eg_PBE":0.0,"VBM_PBE0":1.089,"CBM_PBE0":1.089,"Eg_PBE0":0.0,"IsGap":0,"e":-103.543,"e_rel":-1.485},{"full_name":"W4C3N2H2_ABA_H","name":"W4C3N2H2","n":3,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.921,"d":13.16,"VBM_PBE":0.762,"CBM_PBE":0.762,"Eg_PBE":0.0,"VBM_PBE0":0.818,"CBM_PBE0":0.818,"Eg_PBE0":0.0,"IsGap":0,"e":-104.462,"e_rel":-2.404},{"full_name":"W4C3N2H2_ABA_HMX","name":"W4C3N2H2","n":3,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.927,"d":13.079,"VBM_PBE":0.724,"CBM_PBE":0.724,"Eg_PBE":0.0,"VBM_PBE0":0.801,"CBM_PBE0":0.801,"Eg_PBE0":0.0,"IsGap":0,"e":-105.23,"e_rel":-3.173},{"full_name":"W4C3N2H2_ABA_HX","name":"W4C3N2H2","n":3,"M_label":"W","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.928,"d":13.031,"VBM_PBE":0.712,"CBM_PBE":0.712,"Eg_PBE":0.0,"VBM_PBE0":0.412,"CBM_PBE0":0.988,"Eg_PBE0":0.576,"IsGap":1,"e":-105.99,"e_rel":-3.932},{"full_name":"Y4C3N2H2_ABC_HM","name":"Y4C3N2H2","n":3,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.606,"d":13.066,"VBM_PBE":-1.741,"CBM_PBE":-1.741,"Eg_PBE":0.0,"VBM_PBE0":-2.158,"CBM_PBE0":-2.158,"Eg_PBE0":0.0,"IsGap":0,"e":-79.803,"e_rel":0.0},{"full_name":"Y4C3N2H2_ABC_HMX","name":"Y4C3N2H2","n":3,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.592,"d":13.209,"VBM_PBE":-1.724,"CBM_PBE":-1.724,"Eg_PBE":0.0,"VBM_PBE0":-2.004,"CBM_PBE0":-2.004,"Eg_PBE0":0.0,"IsGap":0,"e":-79.506,"e_rel":0.297},{"full_name":"Y4C3N2H2_ABC_HX","name":"Y4C3N2H2","n":3,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.583,"d":13.299,"VBM_PBE":-1.745,"CBM_PBE":-1.745,"Eg_PBE":0.0,"VBM_PBE0":-1.932,"CBM_PBE0":-1.932,"Eg_PBE0":0.0,"IsGap":0,"e":-79.218,"e_rel":0.585},{"full_name":"Y4C3N2H2_ABA_H","name":"Y4C3N2H2","n":3,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.607,"d":13.401,"VBM_PBE":-1.422,"CBM_PBE":-1.422,"Eg_PBE":0.0,"VBM_PBE0":-1.467,"CBM_PBE0":-1.467,"Eg_PBE0":0.0,"IsGap":0,"e":-78.021,"e_rel":1.782},{"full_name":"Y4C3N2H2_ABA_HMX","name":"Y4C3N2H2","n":3,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.759,"d":13.533,"VBM_PBE":-0.745,"CBM_PBE":-0.745,"Eg_PBE":0.0,"VBM_PBE0":-1.205,"CBM_PBE0":-1.205,"Eg_PBE0":0.0,"IsGap":0,"e":-78.66,"e_rel":1.144},{"full_name":"Y4C3N2H2_ABA_HX","name":"Y4C3N2H2","n":3,"M_label":"Y","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.595,"d":13.521,"VBM_PBE":-1.351,"CBM_PBE":-1.351,"Eg_PBE":0.0,"VBM_PBE0":-1.32,"CBM_PBE0":-1.32,"Eg_PBE0":0.0,"IsGap":0,"e":-77.621,"e_rel":2.183},{"full_name":"Zr4C3N2H2_ABC_HM","name":"Zr4C3N2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.341,"d":12.496,"VBM_PBE":-0.754,"CBM_PBE":-0.754,"Eg_PBE":0.0,"VBM_PBE0":-0.855,"CBM_PBE0":-0.855,"Eg_PBE0":0.0,"IsGap":0,"e":-93.758,"e_rel":0.0},{"full_name":"Zr4C3N2H2_ABC_HMX","name":"Zr4C3N2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.332,"d":12.576,"VBM_PBE":-0.804,"CBM_PBE":-0.804,"Eg_PBE":0.0,"VBM_PBE0":-0.855,"CBM_PBE0":-0.855,"Eg_PBE0":0.0,"IsGap":0,"e":-93.342,"e_rel":0.416},{"full_name":"Zr4C3N2H2_ABC_HX","name":"Zr4C3N2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.322,"d":12.657,"VBM_PBE":-0.89,"CBM_PBE":-0.89,"Eg_PBE":0.0,"VBM_PBE0":-1.042,"CBM_PBE0":-0.762,"Eg_PBE0":0.28,"IsGap":1,"e":-92.93,"e_rel":0.828},{"full_name":"Zr4C3N2H2_ABA_H","name":"Zr4C3N2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.304,"d":13.17,"VBM_PBE":-0.636,"CBM_PBE":-0.636,"Eg_PBE":0.0,"VBM_PBE0":-1.036,"CBM_PBE0":-0.312,"Eg_PBE0":0.724,"IsGap":1,"e":-89.672,"e_rel":4.086},{"full_name":"Zr4C3N2H2_ABA_HMX","name":"Zr4C3N2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.293,"d":13.264,"VBM_PBE":-0.597,"CBM_PBE":-0.597,"Eg_PBE":0.0,"VBM_PBE0":-0.82,"CBM_PBE0":-0.268,"Eg_PBE0":0.552,"IsGap":1,"e":-89.353,"e_rel":4.406},{"full_name":"Zr4C3N2H2_ABA_HX","name":"Zr4C3N2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.278,"d":13.343,"VBM_PBE":-0.485,"CBM_PBE":-0.485,"Eg_PBE":0.0,"VBM_PBE0":-0.7,"CBM_PBE0":-0.158,"Eg_PBE0":0.542,"IsGap":1,"e":-89.021,"e_rel":4.737},{"full_name":"Cr4N3N2H2_ABC_HM","name":"Cr4N3N2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.906,"d":11.393,"VBM_PBE":0.41,"CBM_PBE":0.41,"Eg_PBE":0.0,"VBM_PBE0":-1.007,"CBM_PBE0":-1.007,"Eg_PBE0":0.0,"IsGap":0,"e":-90.369,"e_rel":0.0},{"full_name":"Cr4N3N2H2_ABC_HMX","name":"Cr4N3N2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.796,"d":11.849,"VBM_PBE":0.985,"CBM_PBE":0.985,"Eg_PBE":0.0,"VBM_PBE0":0.18,"CBM_PBE0":0.69,"Eg_PBE0":0.51,"IsGap":1,"e":-90.309,"e_rel":0.06},{"full_name":"Cr4N3N2H2_ABC_HX","name":"Cr4N3N2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.758,"d":11.931,"VBM_PBE":1.402,"CBM_PBE":1.402,"Eg_PBE":0.0,"VBM_PBE0":1.526,"CBM_PBE0":1.526,"Eg_PBE0":0.0,"IsGap":0,"e":-90.636,"e_rel":-0.267},{"full_name":"Cr4N3N2H2_ABA_H","name":"Cr4N3N2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.687,"d":12.139,"VBM_PBE":0.907,"CBM_PBE":0.907,"Eg_PBE":0.0,"VBM_PBE0":0.577,"CBM_PBE0":0.577,"Eg_PBE0":0.0,"IsGap":0,"e":-91.524,"e_rel":-1.155},{"full_name":"Cr4N3N2H2_ABA_HMX","name":"Cr4N3N2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.687,"d":12.113,"VBM_PBE":1.309,"CBM_PBE":1.309,"Eg_PBE":0.0,"VBM_PBE0":1.076,"CBM_PBE0":1.076,"Eg_PBE0":0.0,"IsGap":0,"e":-91.757,"e_rel":-1.388},{"full_name":"Cr4N3N2H2_ABA_HX","name":"Cr4N3N2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.68,"d":12.122,"VBM_PBE":1.457,"CBM_PBE":1.457,"Eg_PBE":0.0,"VBM_PBE0":1.7,"CBM_PBE0":1.7,"Eg_PBE0":0.0,"IsGap":0,"e":-91.891,"e_rel":-1.522},{"full_name":"Hf4N3N2H2_ABC_HM","name":"Hf4N3N2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.213,"d":12.196,"VBM_PBE":0.391,"CBM_PBE":0.391,"Eg_PBE":0.0,"VBM_PBE0":0.476,"CBM_PBE0":0.476,"Eg_PBE0":0.0,"IsGap":0,"e":-103.178,"e_rel":0.0},{"full_name":"Hf4N3N2H2_ABC_HMX","name":"Hf4N3N2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.203,"d":12.271,"VBM_PBE":0.15,"CBM_PBE":0.15,"Eg_PBE":0.0,"VBM_PBE0":0.274,"CBM_PBE0":0.274,"Eg_PBE0":0.0,"IsGap":0,"e":-102.984,"e_rel":0.194},{"full_name":"Hf4N3N2H2_ABC_HX","name":"Hf4N3N2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.192,"d":12.368,"VBM_PBE":-0.046,"CBM_PBE":-0.046,"Eg_PBE":0.0,"VBM_PBE0":0.058,"CBM_PBE0":0.058,"Eg_PBE0":0.0,"IsGap":0,"e":-102.803,"e_rel":0.375},{"full_name":"Hf4N3N2H2_ABA_H","name":"Hf4N3N2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.167,"d":12.886,"VBM_PBE":0.679,"CBM_PBE":0.679,"Eg_PBE":0.0,"VBM_PBE0":1.03,"CBM_PBE0":1.03,"Eg_PBE0":0.0,"IsGap":0,"e":-100.864,"e_rel":2.314},{"full_name":"Hf4N3N2H2_ABA_HMX","name":"Hf4N3N2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.15,"d":12.978,"VBM_PBE":0.455,"CBM_PBE":0.455,"Eg_PBE":0.0,"VBM_PBE0":0.641,"CBM_PBE0":0.641,"Eg_PBE0":0.0,"IsGap":0,"e":-100.553,"e_rel":2.625},{"full_name":"Hf4N3N2H2_ABA_HX","name":"Hf4N3N2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.134,"d":13.067,"VBM_PBE":0.244,"CBM_PBE":0.244,"Eg_PBE":0.0,"VBM_PBE0":0.303,"CBM_PBE0":0.303,"Eg_PBE0":0.0,"IsGap":0,"e":-100.271,"e_rel":2.907},{"full_name":"Mo4N3N2H2_ABC_HM","name":"Mo4N3N2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.847,"d":13.383,"VBM_PBE":1.151,"CBM_PBE":1.151,"Eg_PBE":0.0,"VBM_PBE0":1.05,"CBM_PBE0":1.05,"Eg_PBE0":0.0,"IsGap":0,"e":-93.556,"e_rel":0.0},{"full_name":"Mo4N3N2H2_ABC_HMX","name":"Mo4N3N2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.856,"d":13.318,"VBM_PBE":1.601,"CBM_PBE":1.601,"Eg_PBE":0.0,"VBM_PBE0":1.645,"CBM_PBE0":1.645,"Eg_PBE0":0.0,"IsGap":0,"e":-94.068,"e_rel":-0.512},{"full_name":"Mo4N3N2H2_ABC_HX","name":"Mo4N3N2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.861,"d":13.249,"VBM_PBE":2.035,"CBM_PBE":2.035,"Eg_PBE":0.0,"VBM_PBE0":2.187,"CBM_PBE0":2.187,"Eg_PBE0":0.0,"IsGap":0,"e":-94.558,"e_rel":-1.002},{"full_name":"Mo4N3N2H2_ABA_H","name":"Mo4N3N2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.866,"d":13.269,"VBM_PBE":1.211,"CBM_PBE":1.211,"Eg_PBE":0.0,"VBM_PBE0":1.191,"CBM_PBE0":1.191,"Eg_PBE0":0.0,"IsGap":0,"e":-95.405,"e_rel":-1.849},{"full_name":"Mo4N3N2H2_ABA_HMX","name":"Mo4N3N2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.889,"d":13.09,"VBM_PBE":1.672,"CBM_PBE":1.672,"Eg_PBE":0.0,"VBM_PBE0":1.763,"CBM_PBE0":1.763,"Eg_PBE0":0.0,"IsGap":0,"e":-95.487,"e_rel":-1.93},{"full_name":"Mo4N3N2H2_ABA_HX","name":"Mo4N3N2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.896,"d":13.014,"VBM_PBE":1.961,"CBM_PBE":1.961,"Eg_PBE":0.0,"VBM_PBE0":2.292,"CBM_PBE0":2.292,"Eg_PBE0":0.0,"IsGap":0,"e":-95.44,"e_rel":-1.884},{"full_name":"Nb4N3N2H2_ABC_HM","name":"Nb4N3N2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.173,"d":11.864,"VBM_PBE":0.339,"CBM_PBE":0.339,"Eg_PBE":0.0,"VBM_PBE0":0.394,"CBM_PBE0":0.394,"Eg_PBE0":0.0,"IsGap":0,"e":-96.738,"e_rel":0.0},{"full_name":"Nb4N3N2H2_ABC_HMX","name":"Nb4N3N2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.096,"d":12.34,"VBM_PBE":0.326,"CBM_PBE":0.326,"Eg_PBE":0.0,"VBM_PBE0":0.343,"CBM_PBE0":0.343,"Eg_PBE0":0.0,"IsGap":0,"e":-96.852,"e_rel":-0.114},{"full_name":"Nb4N3N2H2_ABC_HX","name":"Nb4N3N2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.078,"d":12.444,"VBM_PBE":0.105,"CBM_PBE":0.105,"Eg_PBE":0.0,"VBM_PBE0":0.169,"CBM_PBE0":0.169,"Eg_PBE0":0.0,"IsGap":0,"e":-97.173,"e_rel":-0.436},{"full_name":"Nb4N3N2H2_ABA_H","name":"Nb4N3N2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.99,"d":13.272,"VBM_PBE":-0.157,"CBM_PBE":-0.157,"Eg_PBE":0.0,"VBM_PBE0":-0.221,"CBM_PBE0":-0.221,"Eg_PBE0":0.0,"IsGap":0,"e":-96.936,"e_rel":-0.198},{"full_name":"Nb4N3N2H2_ABA_HMX","name":"Nb4N3N2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.991,"d":13.228,"VBM_PBE":-0.184,"CBM_PBE":-0.184,"Eg_PBE":0.0,"VBM_PBE0":-0.3,"CBM_PBE0":-0.3,"Eg_PBE0":0.0,"IsGap":0,"e":-97.319,"e_rel":-0.582},{"full_name":"Nb4N3N2H2_ABA_HX","name":"Nb4N3N2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.992,"d":13.194,"VBM_PBE":-0.305,"CBM_PBE":-0.305,"Eg_PBE":0.0,"VBM_PBE0":-0.406,"CBM_PBE0":-0.406,"Eg_PBE0":0.0,"IsGap":0,"e":-97.689,"e_rel":-0.951},{"full_name":"Sc4N3N2H2_ABC_HM","name":"Sc4N3N2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.214,"d":12.099,"VBM_PBE":-2.101,"CBM_PBE":-2.101,"Eg_PBE":0.0,"VBM_PBE0":-2.715,"CBM_PBE0":-2.715,"Eg_PBE0":0.0,"IsGap":0,"e":-87.721,"e_rel":0.0},{"full_name":"Sc4N3N2H2_ABC_HMX","name":"Sc4N3N2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.205,"d":12.211,"VBM_PBE":-2.164,"CBM_PBE":-2.164,"Eg_PBE":0.0,"VBM_PBE0":-2.857,"CBM_PBE0":-2.857,"Eg_PBE0":0.0,"IsGap":0,"e":-87.298,"e_rel":0.423},{"full_name":"Sc4N3N2H2_ABC_HX","name":"Sc4N3N2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.199,"d":12.304,"VBM_PBE":-2.254,"CBM_PBE":-2.254,"Eg_PBE":0.0,"VBM_PBE0":-2.919,"CBM_PBE0":-2.919,"Eg_PBE0":0.0,"IsGap":0,"e":-86.84,"e_rel":0.881},{"full_name":"Sc4N3N2H2_ABA_H","name":"Sc4N3N2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.21,"d":12.5,"VBM_PBE":-1.756,"CBM_PBE":-1.756,"Eg_PBE":0.0,"VBM_PBE0":-3.127,"CBM_PBE0":-1.438,"Eg_PBE0":1.689,"IsGap":1,"e":-85.214,"e_rel":2.507},{"full_name":"Sc4N3N2H2_ABA_HMX","name":"Sc4N3N2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.202,"d":12.579,"VBM_PBE":-1.721,"CBM_PBE":-1.721,"Eg_PBE":0.0,"VBM_PBE0":-2.959,"CBM_PBE0":-1.2,"Eg_PBE0":1.759,"IsGap":1,"e":-84.933,"e_rel":2.788},{"full_name":"Sc4N3N2H2_ABA_HX","name":"Sc4N3N2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.207,"d":12.651,"VBM_PBE":-1.356,"CBM_PBE":-1.24,"Eg_PBE":0.116,"VBM_PBE0":-2.859,"CBM_PBE0":-0.628,"Eg_PBE0":2.231,"IsGap":1,"e":-84.683,"e_rel":3.038},{"full_name":"Ta4N3N2H2_ABC_HM","name":"Ta4N3N2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.084,"d":12.226,"VBM_PBE":0.851,"CBM_PBE":0.851,"Eg_PBE":0.0,"VBM_PBE0":0.998,"CBM_PBE0":0.998,"Eg_PBE0":0.0,"IsGap":0,"e":-103.889,"e_rel":0.0},{"full_name":"Ta4N3N2H2_ABC_HMX","name":"Ta4N3N2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.071,"d":12.295,"VBM_PBE":0.706,"CBM_PBE":0.706,"Eg_PBE":0.0,"VBM_PBE0":0.765,"CBM_PBE0":0.765,"Eg_PBE0":0.0,"IsGap":0,"e":-104.305,"e_rel":-0.416},{"full_name":"Ta4N3N2H2_ABC_HX","name":"Ta4N3N2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.055,"d":12.402,"VBM_PBE":0.651,"CBM_PBE":0.651,"Eg_PBE":0.0,"VBM_PBE0":0.641,"CBM_PBE0":0.641,"Eg_PBE0":0.0,"IsGap":0,"e":-104.666,"e_rel":-0.777},{"full_name":"Ta4N3N2H2_ABA_H","name":"Ta4N3N2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.969,"d":13.248,"VBM_PBE":0.226,"CBM_PBE":0.226,"Eg_PBE":0.0,"VBM_PBE0":0.145,"CBM_PBE0":0.145,"Eg_PBE0":0.0,"IsGap":0,"e":-104.69,"e_rel":-0.801},{"full_name":"Ta4N3N2H2_ABA_HMX","name":"Ta4N3N2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.971,"d":13.218,"VBM_PBE":0.128,"CBM_PBE":0.128,"Eg_PBE":0.0,"VBM_PBE0":0.064,"CBM_PBE0":0.064,"Eg_PBE0":0.0,"IsGap":0,"e":-105.119,"e_rel":-1.23},{"full_name":"Ta4N3N2H2_ABA_HX","name":"Ta4N3N2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.971,"d":13.196,"VBM_PBE":0.01,"CBM_PBE":0.01,"Eg_PBE":0.0,"VBM_PBE0":-0.125,"CBM_PBE0":-0.125,"Eg_PBE0":0.0,"IsGap":0,"e":-105.545,"e_rel":-1.656},{"full_name":"Ti4N3N2H2_ABC_HM","name":"Ti4N3N2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.001,"d":11.621,"VBM_PBE":0.274,"CBM_PBE":0.274,"Eg_PBE":0.0,"VBM_PBE0":0.436,"CBM_PBE0":0.436,"Eg_PBE0":0.0,"IsGap":0,"e":-93.906,"e_rel":0.0},{"full_name":"Ti4N3N2H2_ABC_HMX","name":"Ti4N3N2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.986,"d":11.738,"VBM_PBE":0.13,"CBM_PBE":0.13,"Eg_PBE":0.0,"VBM_PBE0":0.354,"CBM_PBE0":0.354,"Eg_PBE0":0.0,"IsGap":0,"e":-93.615,"e_rel":0.292},{"full_name":"Ti4N3N2H2_ABC_HX","name":"Ti4N3N2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.976,"d":11.82,"VBM_PBE":-0.026,"CBM_PBE":-0.026,"Eg_PBE":0.0,"VBM_PBE0":0.108,"CBM_PBE0":0.108,"Eg_PBE0":0.0,"IsGap":0,"e":-93.374,"e_rel":0.532},{"full_name":"Ti4N3N2H2_ABA_H","name":"Ti4N3N2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.958,"d":12.192,"VBM_PBE":0.411,"CBM_PBE":0.411,"Eg_PBE":0.0,"VBM_PBE0":0.708,"CBM_PBE0":0.708,"Eg_PBE0":0.0,"IsGap":0,"e":-92.079,"e_rel":1.827},{"full_name":"Ti4N3N2H2_ABA_HMX","name":"Ti4N3N2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.949,"d":12.28,"VBM_PBE":0.465,"CBM_PBE":0.465,"Eg_PBE":0.0,"VBM_PBE0":0.771,"CBM_PBE0":0.771,"Eg_PBE0":0.0,"IsGap":0,"e":-91.792,"e_rel":2.114},{"full_name":"Ti4N3N2H2_ABA_HX","name":"Ti4N3N2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.937,"d":12.366,"VBM_PBE":0.258,"CBM_PBE":0.258,"Eg_PBE":0.0,"VBM_PBE0":0.626,"CBM_PBE0":0.626,"Eg_PBE0":0.0,"IsGap":0,"e":-91.51,"e_rel":2.397},{"full_name":"V4N3N2H2_ABC_HM","name":"V4N3N2H2","n":3,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.915,"d":11.251,"VBM_PBE":0.352,"CBM_PBE":0.352,"Eg_PBE":0.0,"VBM_PBE0":0.1,"CBM_PBE0":0.1,"Eg_PBE0":0.0,"IsGap":0,"e":-93.054,"e_rel":0.0},{"full_name":"V4N3N2H2_ABC_HMX","name":"V4N3N2H2","n":3,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.858,"d":11.617,"VBM_PBE":0.356,"CBM_PBE":0.356,"Eg_PBE":0.0,"VBM_PBE0":0.236,"CBM_PBE0":0.582,"Eg_PBE0":0.346,"IsGap":1,"e":-93.117,"e_rel":-0.063},{"full_name":"V4N3N2H2_ABC_HX","name":"V4N3N2H2","n":3,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.834,"d":11.761,"VBM_PBE":0.302,"CBM_PBE":0.302,"Eg_PBE":0.0,"VBM_PBE0":0.169,"CBM_PBE0":0.169,"Eg_PBE0":0.0,"IsGap":0,"e":-93.256,"e_rel":-0.201},{"full_name":"V4N3N2H2_ABA_H","name":"V4N3N2H2","n":3,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.762,"d":12.31,"VBM_PBE":0.364,"CBM_PBE":0.364,"Eg_PBE":0.0,"VBM_PBE0":0.499,"CBM_PBE0":0.499,"Eg_PBE0":0.0,"IsGap":0,"e":-93.568,"e_rel":-0.514},{"full_name":"V4N3N2H2_ABA_HMX","name":"V4N3N2H2","n":3,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.755,"d":12.324,"VBM_PBE":0.116,"CBM_PBE":0.116,"Eg_PBE":0.0,"VBM_PBE0":0.131,"CBM_PBE0":0.131,"Eg_PBE0":0.0,"IsGap":0,"e":-93.781,"e_rel":-0.726},{"full_name":"V4N3N2H2_ABA_HX","name":"V4N3N2H2","n":3,"M_label":"V","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.749,"d":12.343,"VBM_PBE":0.022,"CBM_PBE":0.022,"Eg_PBE":0.0,"VBM_PBE0":-0.009,"CBM_PBE0":-0.009,"Eg_PBE0":0.0,"IsGap":0,"e":-93.995,"e_rel":-0.941},{"full_name":"W4N3N2H2_ABC_HM","name":"W4N3N2H2","n":3,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":2.835,"d":13.626,"VBM_PBE":1.121,"CBM_PBE":1.121,"Eg_PBE":0.0,"VBM_PBE0":1.138,"CBM_PBE0":1.138,"Eg_PBE0":0.0,"IsGap":0,"e":-100.874,"e_rel":0.0},{"full_name":"W4N3N2H2_ABC_HMX","name":"W4N3N2H2","n":3,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":2.844,"d":13.569,"VBM_PBE":1.625,"CBM_PBE":1.625,"Eg_PBE":0.0,"VBM_PBE0":1.753,"CBM_PBE0":1.753,"Eg_PBE0":0.0,"IsGap":0,"e":-101.404,"e_rel":-0.53},{"full_name":"W4N3N2H2_ABC_HX","name":"W4N3N2H2","n":3,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":2.852,"d":13.476,"VBM_PBE":2.045,"CBM_PBE":2.045,"Eg_PBE":0.0,"VBM_PBE0":2.301,"CBM_PBE0":2.301,"Eg_PBE0":0.0,"IsGap":0,"e":-101.943,"e_rel":-1.069},{"full_name":"W4N3N2H2_ABA_H","name":"W4N3N2H2","n":3,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":2.858,"d":13.501,"VBM_PBE":1.211,"CBM_PBE":1.211,"Eg_PBE":0.0,"VBM_PBE0":1.143,"CBM_PBE0":1.143,"Eg_PBE0":0.0,"IsGap":0,"e":-102.877,"e_rel":-2.003},{"full_name":"W4N3N2H2_ABA_HMX","name":"W4N3N2H2","n":3,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":2.882,"d":13.265,"VBM_PBE":1.485,"CBM_PBE":1.485,"Eg_PBE":0.0,"VBM_PBE0":1.655,"CBM_PBE0":1.655,"Eg_PBE0":0.0,"IsGap":0,"e":-102.749,"e_rel":-1.876},{"full_name":"W4N3N2H2_ABA_HX","name":"W4N3N2H2","n":3,"M_label":"W","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":2.882,"d":13.263,"VBM_PBE":1.907,"CBM_PBE":1.907,"Eg_PBE":0.0,"VBM_PBE0":2.159,"CBM_PBE0":2.159,"Eg_PBE0":0.0,"IsGap":0,"e":-102.751,"e_rel":-1.877},{"full_name":"Y4N3N2H2_ABC_HM","name":"Y4N3N2H2","n":3,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.506,"d":12.871,"VBM_PBE":-2.225,"CBM_PBE":-2.225,"Eg_PBE":0.0,"VBM_PBE0":-2.846,"CBM_PBE0":-2.846,"Eg_PBE0":0.0,"IsGap":0,"e":-86.838,"e_rel":0.0},{"full_name":"Y4N3N2H2_ABC_HMX","name":"Y4N3N2H2","n":3,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.49,"d":12.987,"VBM_PBE":-2.255,"CBM_PBE":-2.255,"Eg_PBE":0.0,"VBM_PBE0":-2.92,"CBM_PBE0":-2.92,"Eg_PBE0":0.0,"IsGap":0,"e":-86.522,"e_rel":0.316},{"full_name":"Y4N3N2H2_ABC_HX","name":"Y4N3N2H2","n":3,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.482,"d":13.064,"VBM_PBE":-2.28,"CBM_PBE":-2.28,"Eg_PBE":0.0,"VBM_PBE0":-3.067,"CBM_PBE0":-3.067,"Eg_PBE0":0.0,"IsGap":0,"e":-86.196,"e_rel":0.642},{"full_name":"Y4N3N2H2_ABA_H","name":"Y4N3N2H2","n":3,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.476,"d":13.371,"VBM_PBE":-1.952,"CBM_PBE":-1.938,"Eg_PBE":0.014,"VBM_PBE0":-3.287,"CBM_PBE0":-1.682,"Eg_PBE0":1.605,"IsGap":1,"e":-84.431,"e_rel":2.407},{"full_name":"Y4N3N2H2_ABA_HMX","name":"Y4N3N2H2","n":3,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.476,"d":13.414,"VBM_PBE":-1.894,"CBM_PBE":-1.726,"Eg_PBE":0.168,"VBM_PBE0":-3.271,"CBM_PBE0":-1.266,"Eg_PBE0":2.005,"IsGap":1,"e":-84.258,"e_rel":2.58},{"full_name":"Y4N3N2H2_ABA_HX","name":"Y4N3N2H2","n":3,"M_label":"Y","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.467,"d":13.47,"VBM_PBE":-1.936,"CBM_PBE":-1.658,"Eg_PBE":0.278,"VBM_PBE0":-3.333,"CBM_PBE0":-1.104,"Eg_PBE0":2.229,"IsGap":1,"e":-84.089,"e_rel":2.749},{"full_name":"Zr4N3N2H2_ABC_HM","name":"Zr4N3N2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HM","a":3.266,"d":12.374,"VBM_PBE":-0.042,"CBM_PBE":-0.042,"Eg_PBE":0.0,"VBM_PBE0":0.03,"CBM_PBE0":0.03,"Eg_PBE0":0.0,"IsGap":0,"e":-96.536,"e_rel":0.0},{"full_name":"Zr4N3N2H2_ABC_HMX","name":"Zr4N3N2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HMX","a":3.254,"d":12.465,"VBM_PBE":-0.247,"CBM_PBE":-0.247,"Eg_PBE":0.0,"VBM_PBE0":-0.128,"CBM_PBE0":-0.128,"Eg_PBE0":0.0,"IsGap":0,"e":-96.357,"e_rel":0.179},{"full_name":"Zr4N3N2H2_ABC_HX","name":"Zr4N3N2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABC","hollow_label":"HX","a":3.243,"d":12.556,"VBM_PBE":-0.429,"CBM_PBE":-0.429,"Eg_PBE":0.0,"VBM_PBE0":-0.314,"CBM_PBE0":-0.314,"Eg_PBE0":0.0,"IsGap":0,"e":-96.194,"e_rel":0.342},{"full_name":"Zr4N3N2H2_ABA_H","name":"Zr4N3N2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"H","a":3.219,"d":13.038,"VBM_PBE":0.131,"CBM_PBE":0.131,"Eg_PBE":0.0,"VBM_PBE0":0.471,"CBM_PBE0":0.471,"Eg_PBE0":0.0,"IsGap":0,"e":-94.321,"e_rel":2.215},{"full_name":"Zr4N3N2H2_ABA_HMX","name":"Zr4N3N2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HMX","a":3.202,"d":13.115,"VBM_PBE":-0.033,"CBM_PBE":-0.033,"Eg_PBE":0.0,"VBM_PBE0":0.225,"CBM_PBE0":0.225,"Eg_PBE0":0.0,"IsGap":0,"e":-94.113,"e_rel":2.422},{"full_name":"Zr4N3N2H2_ABA_HX","name":"Zr4N3N2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"NH","stack_label":"ABA","hollow_label":"HX","a":3.185,"d":13.192,"VBM_PBE":-0.168,"CBM_PBE":-0.168,"Eg_PBE":0.0,"VBM_PBE0":0.211,"CBM_PBE0":0.211,"Eg_PBE0":0.0,"IsGap":0,"e":-93.922,"e_rel":2.614},{"full_name":"Cr4C3O2_ABC_HM","name":"Cr4C3O2","n":3,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.859,"d":9.289,"VBM_PBE":-2.436,"CBM_PBE":-2.436,"Eg_PBE":0.0,"VBM_PBE0":-3.526,"CBM_PBE0":-3.526,"Eg_PBE0":0.0,"IsGap":0,"e":-79.987,"e_rel":0.0},{"full_name":"Cr4C3O2_ABC_HMX","name":"Cr4C3O2","n":3,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.808,"d":9.484,"VBM_PBE":-2.921,"CBM_PBE":-2.921,"Eg_PBE":0.0,"VBM_PBE0":-2.212,"CBM_PBE0":-2.212,"Eg_PBE0":0.0,"IsGap":0,"e":-79.902,"e_rel":0.085},{"full_name":"Cr4C3O2_ABC_HX","name":"Cr4C3O2","n":3,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.752,"d":9.72,"VBM_PBE":-3.459,"CBM_PBE":-3.459,"Eg_PBE":0.0,"VBM_PBE0":-4.013,"CBM_PBE0":-4.013,"Eg_PBE0":0.0,"IsGap":0,"e":-79.889,"e_rel":0.098},{"full_name":"Cr4C3O2_ABA_H","name":"Cr4C3O2","n":3,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.696,"d":10.107,"VBM_PBE":-2.714,"CBM_PBE":-2.714,"Eg_PBE":0.0,"VBM_PBE0":-2.597,"CBM_PBE0":-2.15,"Eg_PBE0":0.447,"IsGap":1,"e":-80.774,"e_rel":-0.787},{"full_name":"Cr4C3O2_ABA_HMX","name":"Cr4C3O2","n":3,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.682,"d":10.151,"VBM_PBE":-3.203,"CBM_PBE":-3.203,"Eg_PBE":0.0,"VBM_PBE0":-3.867,"CBM_PBE0":-3.303,"Eg_PBE0":0.564,"IsGap":1,"e":-80.986,"e_rel":-0.998},{"full_name":"Cr4C3O2_ABA_HX","name":"Cr4C3O2","n":3,"M_label":"Cr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.669,"d":10.202,"VBM_PBE":-3.237,"CBM_PBE":-3.237,"Eg_PBE":0.0,"VBM_PBE0":-4.003,"CBM_PBE0":-4.003,"Eg_PBE0":0.0,"IsGap":0,"e":-81.235,"e_rel":-1.248},{"full_name":"Hf4C3O2_ABC_HM","name":"Hf4C3O2","n":3,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.264,"d":10.033,"VBM_PBE":-1.929,"CBM_PBE":-1.929,"Eg_PBE":0.0,"VBM_PBE0":-2.026,"CBM_PBE0":-2.026,"Eg_PBE0":0.0,"IsGap":0,"e":-92.715,"e_rel":0.0},{"full_name":"Hf4C3O2_ABC_HMX","name":"Hf4C3O2","n":3,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.248,"d":10.186,"VBM_PBE":-2.103,"CBM_PBE":-2.103,"Eg_PBE":0.0,"VBM_PBE0":-2.216,"CBM_PBE0":-2.176,"Eg_PBE0":0.04,"IsGap":1,"e":-91.78,"e_rel":0.935},{"full_name":"Hf4C3O2_ABC_HX","name":"Hf4C3O2","n":3,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.229,"d":10.364,"VBM_PBE":-2.198,"CBM_PBE":-2.198,"Eg_PBE":0.0,"VBM_PBE0":-2.769,"CBM_PBE0":-2.158,"Eg_PBE0":0.611,"IsGap":1,"e":-90.838,"e_rel":1.877},{"full_name":"Hf4C3O2_ABA_H","name":"Hf4C3O2","n":3,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.238,"d":10.632,"VBM_PBE":-1.747,"CBM_PBE":-1.747,"Eg_PBE":0.0,"VBM_PBE0":-2.368,"CBM_PBE0":-1.404,"Eg_PBE0":0.964,"IsGap":1,"e":-88.806,"e_rel":3.909},{"full_name":"Hf4C3O2_ABA_HMX","name":"Hf4C3O2","n":3,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.223,"d":10.759,"VBM_PBE":-1.706,"CBM_PBE":-1.706,"Eg_PBE":0.0,"VBM_PBE0":-2.318,"CBM_PBE0":-1.506,"Eg_PBE0":0.812,"IsGap":1,"e":-87.86,"e_rel":4.855},{"full_name":"Hf4C3O2_ABA_HX","name":"Hf4C3O2","n":3,"M_label":"Hf","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.196,"d":10.957,"VBM_PBE":-1.718,"CBM_PBE":-1.718,"Eg_PBE":0.0,"VBM_PBE0":-2.352,"CBM_PBE0":-1.578,"Eg_PBE0":0.774,"IsGap":1,"e":-86.919,"e_rel":5.796},{"full_name":"Mo4C3O2_ABC_HM","name":"Mo4C3O2","n":3,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.051,"d":9.86,"VBM_PBE":-1.716,"CBM_PBE":-1.716,"Eg_PBE":0.0,"VBM_PBE0":-1.964,"CBM_PBE0":-1.964,"Eg_PBE0":0.0,"IsGap":0,"e":-84.112,"e_rel":0.0},{"full_name":"Mo4C3O2_ABC_HMX","name":"Mo4C3O2","n":3,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.016,"d":10.085,"VBM_PBE":-2.025,"CBM_PBE":-2.025,"Eg_PBE":0.0,"VBM_PBE0":-2.336,"CBM_PBE0":-2.336,"Eg_PBE0":0.0,"IsGap":0,"e":-84.557,"e_rel":-0.446},{"full_name":"Mo4C3O2_ABC_HX","name":"Mo4C3O2","n":3,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.99,"d":10.239,"VBM_PBE":-2.487,"CBM_PBE":-2.487,"Eg_PBE":0.0,"VBM_PBE0":-2.927,"CBM_PBE0":-2.927,"Eg_PBE0":0.0,"IsGap":0,"e":-85.063,"e_rel":-0.951},{"full_name":"Mo4C3O2_ABA_H","name":"Mo4C3O2","n":3,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.911,"d":10.924,"VBM_PBE":-2.044,"CBM_PBE":-2.044,"Eg_PBE":0.0,"VBM_PBE0":-2.445,"CBM_PBE0":-2.445,"Eg_PBE0":0.0,"IsGap":0,"e":-85.811,"e_rel":-1.699},{"full_name":"Mo4C3O2_ABA_HMX","name":"Mo4C3O2","n":3,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.903,"d":10.924,"VBM_PBE":-2.281,"CBM_PBE":-2.281,"Eg_PBE":0.0,"VBM_PBE0":-2.639,"CBM_PBE0":-2.639,"Eg_PBE0":0.0,"IsGap":0,"e":-86.403,"e_rel":-2.291},{"full_name":"Mo4C3O2_ABA_HX","name":"Mo4C3O2","n":3,"M_label":"Mo","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.896,"d":10.922,"VBM_PBE":-2.659,"CBM_PBE":-2.659,"Eg_PBE":0.0,"VBM_PBE0":-3.016,"CBM_PBE0":-3.016,"Eg_PBE0":0.0,"IsGap":0,"e":-86.983,"e_rel":-2.871},{"full_name":"Nb4C3O2_ABC_HM","name":"Nb4C3O2","n":3,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.154,"d":9.945,"VBM_PBE":-2.039,"CBM_PBE":-2.039,"Eg_PBE":0.0,"VBM_PBE0":-2.18,"CBM_PBE0":-2.18,"Eg_PBE0":0.0,"IsGap":0,"e":-87.593,"e_rel":0.0},{"full_name":"Nb4C3O2_ABC_HMX","name":"Nb4C3O2","n":3,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.139,"d":10.05,"VBM_PBE":-2.367,"CBM_PBE":-2.367,"Eg_PBE":0.0,"VBM_PBE0":-2.485,"CBM_PBE0":-2.485,"Eg_PBE0":0.0,"IsGap":0,"e":-87.344,"e_rel":0.249},{"full_name":"Nb4C3O2_ABC_HX","name":"Nb4C3O2","n":3,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.124,"d":10.158,"VBM_PBE":-2.723,"CBM_PBE":-2.603,"Eg_PBE":0.12,"VBM_PBE0":-3.259,"CBM_PBE0":-2.599,"Eg_PBE0":0.66,"IsGap":1,"e":-87.133,"e_rel":0.46},{"full_name":"Nb4C3O2_ABA_H","name":"Nb4C3O2","n":3,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.094,"d":10.692,"VBM_PBE":-1.687,"CBM_PBE":-1.687,"Eg_PBE":0.0,"VBM_PBE0":-1.582,"CBM_PBE0":-1.582,"Eg_PBE0":0.0,"IsGap":0,"e":-85.561,"e_rel":2.032},{"full_name":"Nb4C3O2_ABA_HMX","name":"Nb4C3O2","n":3,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.07,"d":10.867,"VBM_PBE":-2.328,"CBM_PBE":-2.328,"Eg_PBE":0.0,"VBM_PBE0":-2.452,"CBM_PBE0":-2.452,"Eg_PBE0":0.0,"IsGap":0,"e":-85.183,"e_rel":2.41},{"full_name":"Nb4C3O2_ABA_HX","name":"Nb4C3O2","n":3,"M_label":"Nb","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.044,"d":11.043,"VBM_PBE":-2.867,"CBM_PBE":-2.867,"Eg_PBE":0.0,"VBM_PBE0":-3.422,"CBM_PBE0":-3.422,"Eg_PBE0":0.0,"IsGap":0,"e":-84.836,"e_rel":2.757},{"full_name":"Sc4C3O2_ABC_HM","name":"Sc4C3O2","n":3,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.266,"d":10.119,"VBM_PBE":-3.258,"CBM_PBE":-3.258,"Eg_PBE":0.0,"VBM_PBE0":-3.517,"CBM_PBE0":-3.517,"Eg_PBE0":0.0,"IsGap":0,"e":-72.471,"e_rel":0.0},{"full_name":"Sc4C3O2_ABC_HMX","name":"Sc4C3O2","n":3,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.361,"d":9.368,"VBM_PBE":-1.973,"CBM_PBE":-1.973,"Eg_PBE":0.0,"VBM_PBE0":-2.125,"CBM_PBE0":-2.125,"Eg_PBE0":0.0,"IsGap":0,"e":-72.463,"e_rel":0.008},{"full_name":"Sc4C3O2_ABC_HX","name":"Sc4C3O2","n":3,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.444,"d":8.807,"VBM_PBE":-0.514,"CBM_PBE":-0.426,"Eg_PBE":0.088,"VBM_PBE0":-1.072,"CBM_PBE0":0.334,"Eg_PBE0":1.406,"IsGap":1,"e":-72.757,"e_rel":-0.286},{"full_name":"Sc4C3O2_ABA_H","name":"Sc4C3O2","n":3,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.299,"d":10.235,"VBM_PBE":-2.564,"CBM_PBE":-2.564,"Eg_PBE":0.0,"VBM_PBE0":-2.526,"CBM_PBE0":-2.526,"Eg_PBE0":0.0,"IsGap":0,"e":-71.011,"e_rel":1.46},{"full_name":"Sc4C3O2_ABA_HMX","name":"Sc4C3O2","n":3,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.319,"d":10.202,"VBM_PBE":-2.597,"CBM_PBE":-2.597,"Eg_PBE":0.0,"VBM_PBE0":-2.913,"CBM_PBE0":-2.913,"Eg_PBE0":0.0,"IsGap":0,"e":-70.852,"e_rel":1.619},{"full_name":"Sc4C3O2_ABA_HX","name":"Sc4C3O2","n":3,"M_label":"Sc","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.374,"d":9.563,"VBM_PBE":-1.68,"CBM_PBE":-1.68,"Eg_PBE":0.0,"VBM_PBE0":-2.076,"CBM_PBE0":-1.524,"Eg_PBE0":0.552,"IsGap":1,"e":-70.426,"e_rel":2.045},{"full_name":"Ta4C3O2_ABC_HM","name":"Ta4C3O2","n":3,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.138,"d":9.877,"VBM_PBE":-1.513,"CBM_PBE":-1.513,"Eg_PBE":0.0,"VBM_PBE0":-1.605,"CBM_PBE0":-1.605,"Eg_PBE0":0.0,"IsGap":0,"e":-95.87,"e_rel":0.0},{"full_name":"Ta4C3O2_ABC_HMX","name":"Ta4C3O2","n":3,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.121,"d":10.005,"VBM_PBE":-1.928,"CBM_PBE":-1.928,"Eg_PBE":0.0,"VBM_PBE0":-2.038,"CBM_PBE0":-2.038,"Eg_PBE0":0.0,"IsGap":0,"e":-95.589,"e_rel":0.281},{"full_name":"Ta4C3O2_ABC_HX","name":"Ta4C3O2","n":3,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.102,"d":10.148,"VBM_PBE":-2.322,"CBM_PBE":-2.2,"Eg_PBE":0.122,"VBM_PBE0":-2.861,"CBM_PBE0":-2.09,"Eg_PBE0":0.771,"IsGap":1,"e":-95.364,"e_rel":0.506},{"full_name":"Ta4C3O2_ABA_H","name":"Ta4C3O2","n":3,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.077,"d":10.651,"VBM_PBE":-1.119,"CBM_PBE":-1.119,"Eg_PBE":0.0,"VBM_PBE0":-0.882,"CBM_PBE0":-0.882,"Eg_PBE0":0.0,"IsGap":0,"e":-93.882,"e_rel":1.987},{"full_name":"Ta4C3O2_ABA_HMX","name":"Ta4C3O2","n":3,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.051,"d":10.843,"VBM_PBE":-1.913,"CBM_PBE":-1.913,"Eg_PBE":0.0,"VBM_PBE0":-1.978,"CBM_PBE0":-1.978,"Eg_PBE0":0.0,"IsGap":0,"e":-93.431,"e_rel":2.439},{"full_name":"Ta4C3O2_ABA_HX","name":"Ta4C3O2","n":3,"M_label":"Ta","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.028,"d":11.006,"VBM_PBE":-2.569,"CBM_PBE":-2.569,"Eg_PBE":0.0,"VBM_PBE0":-3.116,"CBM_PBE0":-3.116,"Eg_PBE0":0.0,"IsGap":0,"e":-92.98,"e_rel":2.889},{"full_name":"Ti4C3O2_ABC_HM","name":"Ti4C3O2","n":3,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.036,"d":9.474,"VBM_PBE":-2.386,"CBM_PBE":-2.386,"Eg_PBE":0.0,"VBM_PBE0":-2.367,"CBM_PBE0":-2.367,"Eg_PBE0":0.0,"IsGap":0,"e":-82.467,"e_rel":0.0},{"full_name":"Ti4C3O2_ABC_HMX","name":"Ti4C3O2","n":3,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.024,"d":9.604,"VBM_PBE":-2.457,"CBM_PBE":-2.457,"Eg_PBE":0.0,"VBM_PBE0":-2.409,"CBM_PBE0":-2.409,"Eg_PBE0":0.0,"IsGap":0,"e":-81.714,"e_rel":0.753},{"full_name":"Ti4C3O2_ABC_HX","name":"Ti4C3O2","n":3,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.013,"d":9.743,"VBM_PBE":-2.428,"CBM_PBE":-2.428,"Eg_PBE":0.0,"VBM_PBE0":-2.382,"CBM_PBE0":-2.382,"Eg_PBE0":0.0,"IsGap":0,"e":-80.938,"e_rel":1.529},{"full_name":"Ti4C3O2_ABA_H","name":"Ti4C3O2","n":3,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.032,"d":9.944,"VBM_PBE":-2.031,"CBM_PBE":-2.031,"Eg_PBE":0.0,"VBM_PBE0":-2.046,"CBM_PBE0":-1.858,"Eg_PBE0":0.188,"IsGap":1,"e":-79.285,"e_rel":3.182},{"full_name":"Ti4C3O2_ABA_HMX","name":"Ti4C3O2","n":3,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.014,"d":10.104,"VBM_PBE":-2.05,"CBM_PBE":-2.05,"Eg_PBE":0.0,"VBM_PBE0":-2.064,"CBM_PBE0":-1.92,"Eg_PBE0":0.144,"IsGap":1,"e":-78.487,"e_rel":3.98},{"full_name":"Ti4C3O2_ABA_HX","name":"Ti4C3O2","n":3,"M_label":"Ti","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.992,"d":10.285,"VBM_PBE":-2.073,"CBM_PBE":-2.073,"Eg_PBE":0.0,"VBM_PBE0":-2.036,"CBM_PBE0":-2.036,"Eg_PBE0":0.0,"IsGap":0,"e":-77.693,"e_rel":4.774},{"full_name":"V4C3O2_ABC_HM","name":"V4C3O2","n":3,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.898,"d":9.295,"VBM_PBE":-2.649,"CBM_PBE":-2.649,"Eg_PBE":0.0,"VBM_PBE0":-3.218,"CBM_PBE0":-3.218,"Eg_PBE0":0.0,"IsGap":0,"e":-82.727,"e_rel":0.0},{"full_name":"V4C3O2_ABC_HMX","name":"V4C3O2","n":3,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.89,"d":9.367,"VBM_PBE":-2.761,"CBM_PBE":-2.761,"Eg_PBE":0.0,"VBM_PBE0":-3.31,"CBM_PBE0":-3.31,"Eg_PBE0":0.0,"IsGap":0,"e":-82.461,"e_rel":0.266},{"full_name":"V4C3O2_ABC_HX","name":"V4C3O2","n":3,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.879,"d":9.447,"VBM_PBE":-2.923,"CBM_PBE":-2.923,"Eg_PBE":0.0,"VBM_PBE0":-3.653,"CBM_PBE0":-3.171,"Eg_PBE0":0.482,"IsGap":1,"e":-82.17,"e_rel":0.557},{"full_name":"V4C3O2_ABA_H","name":"V4C3O2","n":3,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.843,"d":9.967,"VBM_PBE":-2.331,"CBM_PBE":-2.331,"Eg_PBE":0.0,"VBM_PBE0":-2.554,"CBM_PBE0":-2.554,"Eg_PBE0":0.0,"IsGap":0,"e":-81.316,"e_rel":1.411},{"full_name":"V4C3O2_ABA_HMX","name":"V4C3O2","n":3,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.818,"d":10.145,"VBM_PBE":-2.709,"CBM_PBE":-2.709,"Eg_PBE":0.0,"VBM_PBE0":-3.209,"CBM_PBE0":-3.209,"Eg_PBE0":0.0,"IsGap":0,"e":-80.941,"e_rel":1.786},{"full_name":"V4C3O2_ABA_HX","name":"V4C3O2","n":3,"M_label":"V","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.801,"d":10.277,"VBM_PBE":-2.977,"CBM_PBE":-2.977,"Eg_PBE":0.0,"VBM_PBE0":-3.399,"CBM_PBE0":-3.399,"Eg_PBE0":0.0,"IsGap":0,"e":-80.585,"e_rel":2.142},{"full_name":"W4C3O2_ABC_HM","name":"W4C3O2","n":3,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.107,"d":9.61,"VBM_PBE":-1.481,"CBM_PBE":-1.481,"Eg_PBE":0.0,"VBM_PBE0":-1.654,"CBM_PBE0":-1.654,"Eg_PBE0":0.0,"IsGap":0,"e":-92.065,"e_rel":0.0},{"full_name":"W4C3O2_ABC_HMX","name":"W4C3O2","n":3,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.022,"d":10.114,"VBM_PBE":-1.78,"CBM_PBE":-1.78,"Eg_PBE":0.0,"VBM_PBE0":-2.024,"CBM_PBE0":-2.024,"Eg_PBE0":0.0,"IsGap":0,"e":-92.476,"e_rel":-0.41},{"full_name":"W4C3O2_ABC_HX","name":"W4C3O2","n":3,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.996,"d":10.289,"VBM_PBE":-2.078,"CBM_PBE":-2.078,"Eg_PBE":0.0,"VBM_PBE0":-2.361,"CBM_PBE0":-2.361,"Eg_PBE0":0.0,"IsGap":0,"e":-93.077,"e_rel":-1.012},{"full_name":"W4C3O2_ABA_H","name":"W4C3O2","n":3,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.91,"d":11.022,"VBM_PBE":-2.045,"CBM_PBE":-2.045,"Eg_PBE":0.0,"VBM_PBE0":-2.244,"CBM_PBE0":-2.244,"Eg_PBE0":0.0,"IsGap":0,"e":-94.355,"e_rel":-2.29},{"full_name":"W4C3O2_ABA_HMX","name":"W4C3O2","n":3,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.909,"d":10.996,"VBM_PBE":-2.261,"CBM_PBE":-2.261,"Eg_PBE":0.0,"VBM_PBE0":-2.555,"CBM_PBE0":-2.555,"Eg_PBE0":0.0,"IsGap":0,"e":-95.133,"e_rel":-3.067},{"full_name":"W4C3O2_ABA_HX","name":"W4C3O2","n":3,"M_label":"W","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.902,"d":10.997,"VBM_PBE":-2.498,"CBM_PBE":-2.498,"Eg_PBE":0.0,"VBM_PBE0":-2.973,"CBM_PBE0":-2.541,"Eg_PBE0":0.432,"IsGap":1,"e":-95.89,"e_rel":-3.825},{"full_name":"Y4C3O2_ABC_HM","name":"Y4C3O2","n":3,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.566,"d":10.749,"VBM_PBE":-2.631,"CBM_PBE":-2.631,"Eg_PBE":0.0,"VBM_PBE0":-2.973,"CBM_PBE0":-2.973,"Eg_PBE0":0.0,"IsGap":0,"e":-72.14,"e_rel":0.0},{"full_name":"Y4C3O2_ABC_HMX","name":"Y4C3O2","n":3,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.642,"d":10.133,"VBM_PBE":-1.666,"CBM_PBE":-1.666,"Eg_PBE":0.0,"VBM_PBE0":-1.475,"CBM_PBE0":-1.475,"Eg_PBE0":0.0,"IsGap":0,"e":-71.901,"e_rel":0.239},{"full_name":"Y4C3O2_ABC_HX","name":"Y4C3O2","n":3,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.734,"d":9.461,"VBM_PBE":-0.184,"CBM_PBE":-0.046,"Eg_PBE":0.138,"VBM_PBE0":-0.774,"CBM_PBE0":0.636,"Eg_PBE0":1.41,"IsGap":1,"e":-71.877,"e_rel":0.263},{"full_name":"Y4C3O2_ABA_H","name":"Y4C3O2","n":3,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.58,"d":10.949,"VBM_PBE":-2.062,"CBM_PBE":-2.062,"Eg_PBE":0.0,"VBM_PBE0":-2.153,"CBM_PBE0":-2.153,"Eg_PBE0":0.0,"IsGap":0,"e":-70.495,"e_rel":1.645},{"full_name":"Y4C3O2_ABA_HMX","name":"Y4C3O2","n":3,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.577,"d":10.973,"VBM_PBE":-2.055,"CBM_PBE":-2.055,"Eg_PBE":0.0,"VBM_PBE0":-2.226,"CBM_PBE0":-2.226,"Eg_PBE0":0.0,"IsGap":0,"e":-70.254,"e_rel":1.887},{"full_name":"Y4C3O2_ABA_HX","name":"Y4C3O2","n":3,"M_label":"Y","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.595,"d":10.731,"VBM_PBE":-1.834,"CBM_PBE":-1.834,"Eg_PBE":0.0,"VBM_PBE0":-2.308,"CBM_PBE0":-1.786,"Eg_PBE0":0.522,"IsGap":1,"e":-69.886,"e_rel":2.255},{"full_name":"Zr4C3O2_ABC_HM","name":"Zr4C3O2","n":3,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.316,"d":10.188,"VBM_PBE":-2.169,"CBM_PBE":-2.169,"Eg_PBE":0.0,"VBM_PBE0":-2.249,"CBM_PBE0":-2.249,"Eg_PBE0":0.0,"IsGap":0,"e":-85.628,"e_rel":0.0},{"full_name":"Zr4C3O2_ABC_HMX","name":"Zr4C3O2","n":3,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.302,"d":10.335,"VBM_PBE":-2.308,"CBM_PBE":-2.308,"Eg_PBE":0.0,"VBM_PBE0":-2.539,"CBM_PBE0":-2.274,"Eg_PBE0":0.265,"IsGap":1,"e":-84.824,"e_rel":0.804},{"full_name":"Zr4C3O2_ABC_HX","name":"Zr4C3O2","n":3,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.284,"d":10.498,"VBM_PBE":-2.335,"CBM_PBE":-2.335,"Eg_PBE":0.0,"VBM_PBE0":-2.671,"CBM_PBE0":-2.312,"Eg_PBE0":0.359,"IsGap":1,"e":-83.999,"e_rel":1.629},{"full_name":"Zr4C3O2_ABA_H","name":"Zr4C3O2","n":3,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.296,"d":10.748,"VBM_PBE":-1.843,"CBM_PBE":-1.843,"Eg_PBE":0.0,"VBM_PBE0":-2.266,"CBM_PBE0":-1.642,"Eg_PBE0":0.624,"IsGap":1,"e":-81.883,"e_rel":3.745},{"full_name":"Zr4C3O2_ABA_HMX","name":"Zr4C3O2","n":3,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.276,"d":10.897,"VBM_PBE":-1.869,"CBM_PBE":-1.869,"Eg_PBE":0.0,"VBM_PBE0":-2.212,"CBM_PBE0":-1.726,"Eg_PBE0":0.486,"IsGap":1,"e":-81.112,"e_rel":4.516},{"full_name":"Zr4C3O2_ABA_HX","name":"Zr4C3O2","n":3,"M_label":"Zr","X_label":"C","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.249,"d":11.086,"VBM_PBE":-1.878,"CBM_PBE":-1.878,"Eg_PBE":0.0,"VBM_PBE0":-2.136,"CBM_PBE0":-1.752,"Eg_PBE0":0.384,"IsGap":1,"e":-80.343,"e_rel":5.285},{"full_name":"Cr4N3O2_ABC_HM","name":"Cr4N3O2","n":3,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.888,"d":9.24,"VBM_PBE":-2.317,"CBM_PBE":-2.317,"Eg_PBE":0.0,"VBM_PBE0":-3.717,"CBM_PBE0":-3.717,"Eg_PBE0":0.0,"IsGap":0,"e":-80.933,"e_rel":0.0},{"full_name":"Cr4N3O2_ABC_HMX","name":"Cr4N3O2","n":3,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.793,"d":9.738,"VBM_PBE":-2.633,"CBM_PBE":-2.633,"Eg_PBE":0.0,"VBM_PBE0":-3.694,"CBM_PBE0":-3.694,"Eg_PBE0":0.0,"IsGap":0,"e":-80.36,"e_rel":0.573},{"full_name":"Cr4N3O2_ABC_HX","name":"Cr4N3O2","n":3,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.714,"d":9.994,"VBM_PBE":-2.857,"CBM_PBE":-2.857,"Eg_PBE":0.0,"VBM_PBE0":-3.315,"CBM_PBE0":-3.315,"Eg_PBE0":0.0,"IsGap":0,"e":-80.223,"e_rel":0.709},{"full_name":"Cr4N3O2_ABA_H","name":"Cr4N3O2","n":3,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.678,"d":9.996,"VBM_PBE":-2.365,"CBM_PBE":-2.365,"Eg_PBE":0.0,"VBM_PBE0":-2.314,"CBM_PBE0":-2.314,"Eg_PBE0":0.0,"IsGap":0,"e":-81.471,"e_rel":-0.538},{"full_name":"Cr4N3O2_ABA_HMX","name":"Cr4N3O2","n":3,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.664,"d":10.048,"VBM_PBE":-2.204,"CBM_PBE":-2.204,"Eg_PBE":0.0,"VBM_PBE0":-2.881,"CBM_PBE0":-2.881,"Eg_PBE0":0.0,"IsGap":0,"e":-81.611,"e_rel":-0.678},{"full_name":"Cr4N3O2_ABA_HX","name":"Cr4N3O2","n":3,"M_label":"Cr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.654,"d":10.083,"VBM_PBE":-2.297,"CBM_PBE":-2.297,"Eg_PBE":0.0,"VBM_PBE0":-2.422,"CBM_PBE0":-2.422,"Eg_PBE0":0.0,"IsGap":0,"e":-81.689,"e_rel":-0.756},{"full_name":"Hf4N3O2_ABC_HM","name":"Hf4N3O2","n":3,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.187,"d":9.956,"VBM_PBE":-0.917,"CBM_PBE":-0.917,"Eg_PBE":0.0,"VBM_PBE0":-0.858,"CBM_PBE0":-0.858,"Eg_PBE0":0.0,"IsGap":0,"e":-94.856,"e_rel":0.0},{"full_name":"Hf4N3O2_ABC_HMX","name":"Hf4N3O2","n":3,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.175,"d":10.094,"VBM_PBE":-1.414,"CBM_PBE":-1.414,"Eg_PBE":0.0,"VBM_PBE0":-1.293,"CBM_PBE0":-1.293,"Eg_PBE0":0.0,"IsGap":0,"e":-94.371,"e_rel":0.485},{"full_name":"Hf4N3O2_ABC_HX","name":"Hf4N3O2","n":3,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.159,"d":10.245,"VBM_PBE":-1.978,"CBM_PBE":-1.978,"Eg_PBE":0.0,"VBM_PBE0":-2.029,"CBM_PBE0":-2.029,"Eg_PBE0":0.0,"IsGap":0,"e":-93.852,"e_rel":1.003},{"full_name":"Hf4N3O2_ABA_H","name":"Hf4N3O2","n":3,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.149,"d":10.594,"VBM_PBE":-0.508,"CBM_PBE":-0.508,"Eg_PBE":0.0,"VBM_PBE0":-0.049,"CBM_PBE0":-0.049,"Eg_PBE0":0.0,"IsGap":0,"e":-93.015,"e_rel":1.841},{"full_name":"Hf4N3O2_ABA_HMX","name":"Hf4N3O2","n":3,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.124,"d":10.783,"VBM_PBE":-1.037,"CBM_PBE":-1.037,"Eg_PBE":0.0,"VBM_PBE0":-1.008,"CBM_PBE0":-1.008,"Eg_PBE0":0.0,"IsGap":0,"e":-92.175,"e_rel":2.681},{"full_name":"Hf4N3O2_ABA_HX","name":"Hf4N3O2","n":3,"M_label":"Hf","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.098,"d":10.949,"VBM_PBE":-1.628,"CBM_PBE":-1.628,"Eg_PBE":0.0,"VBM_PBE0":-1.632,"CBM_PBE0":-1.632,"Eg_PBE0":0.0,"IsGap":0,"e":-91.357,"e_rel":3.498},{"full_name":"Mo4N3O2_ABC_HM","name":"Mo4N3O2","n":3,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.827,"d":11.322,"VBM_PBE":-1.703,"CBM_PBE":-1.703,"Eg_PBE":0.0,"VBM_PBE0":-1.961,"CBM_PBE0":-1.961,"Eg_PBE0":0.0,"IsGap":0,"e":-83.221,"e_rel":0.0},{"full_name":"Mo4N3O2_ABC_HMX","name":"Mo4N3O2","n":3,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.828,"d":11.308,"VBM_PBE":-1.411,"CBM_PBE":-1.411,"Eg_PBE":0.0,"VBM_PBE0":-1.757,"CBM_PBE0":-1.757,"Eg_PBE0":0.0,"IsGap":0,"e":-83.827,"e_rel":-0.606},{"full_name":"Mo4N3O2_ABC_HX","name":"Mo4N3O2","n":3,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.827,"d":11.288,"VBM_PBE":-1.154,"CBM_PBE":-1.154,"Eg_PBE":0.0,"VBM_PBE0":-1.403,"CBM_PBE0":-1.403,"Eg_PBE0":0.0,"IsGap":0,"e":-84.462,"e_rel":-1.241},{"full_name":"Mo4N3O2_ABA_H","name":"Mo4N3O2","n":3,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.865,"d":11.034,"VBM_PBE":-1.486,"CBM_PBE":-1.486,"Eg_PBE":0.0,"VBM_PBE0":-1.892,"CBM_PBE0":-1.892,"Eg_PBE0":0.0,"IsGap":0,"e":-85.147,"e_rel":-1.926},{"full_name":"Mo4N3O2_ABA_HMX","name":"Mo4N3O2","n":3,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.87,"d":10.982,"VBM_PBE":-1.193,"CBM_PBE":-1.193,"Eg_PBE":0.0,"VBM_PBE0":-1.433,"CBM_PBE0":-1.433,"Eg_PBE0":0.0,"IsGap":0,"e":-85.283,"e_rel":-2.061},{"full_name":"Mo4N3O2_ABA_HX","name":"Mo4N3O2","n":3,"M_label":"Mo","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.873,"d":10.95,"VBM_PBE":-0.995,"CBM_PBE":-0.995,"Eg_PBE":0.0,"VBM_PBE0":-0.983,"CBM_PBE0":-0.983,"Eg_PBE0":0.0,"IsGap":0,"e":-85.265,"e_rel":-2.044},{"full_name":"Nb4N3O2_ABC_HM","name":"Nb4N3O2","n":3,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.157,"d":9.647,"VBM_PBE":-1.763,"CBM_PBE":-1.763,"Eg_PBE":0.0,"VBM_PBE0":-1.883,"CBM_PBE0":-1.883,"Eg_PBE0":0.0,"IsGap":0,"e":-87.41,"e_rel":0.0},{"full_name":"Nb4N3O2_ABC_HMX","name":"Nb4N3O2","n":3,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.07,"d":10.23,"VBM_PBE":-2.176,"CBM_PBE":-2.176,"Eg_PBE":0.0,"VBM_PBE0":-2.363,"CBM_PBE0":-2.363,"Eg_PBE0":0.0,"IsGap":0,"e":-87.231,"e_rel":0.179},{"full_name":"Nb4N3O2_ABC_HX","name":"Nb4N3O2","n":3,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.041,"d":10.429,"VBM_PBE":-2.658,"CBM_PBE":-2.658,"Eg_PBE":0.0,"VBM_PBE0":-3.018,"CBM_PBE0":-3.018,"Eg_PBE0":0.0,"IsGap":0,"e":-87.375,"e_rel":0.034},{"full_name":"Nb4N3O2_ABA_H","name":"Nb4N3O2","n":3,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.979,"d":11.086,"VBM_PBE":-2.254,"CBM_PBE":-2.254,"Eg_PBE":0.0,"VBM_PBE0":-2.503,"CBM_PBE0":-2.503,"Eg_PBE0":0.0,"IsGap":0,"e":-87.462,"e_rel":-0.052},{"full_name":"Nb4N3O2_ABA_HMX","name":"Nb4N3O2","n":3,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.974,"d":11.082,"VBM_PBE":-2.468,"CBM_PBE":-2.468,"Eg_PBE":0.0,"VBM_PBE0":-2.711,"CBM_PBE0":-2.711,"Eg_PBE0":0.0,"IsGap":0,"e":-87.839,"e_rel":-0.429},{"full_name":"Nb4N3O2_ABA_HX","name":"Nb4N3O2","n":3,"M_label":"Nb","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.97,"d":11.07,"VBM_PBE":-2.691,"CBM_PBE":-2.691,"Eg_PBE":0.0,"VBM_PBE0":-3.032,"CBM_PBE0":-3.032,"Eg_PBE0":0.0,"IsGap":0,"e":-88.198,"e_rel":-0.788},{"full_name":"Sc4N3O2_ABC_HM","name":"Sc4N3O2","n":3,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.208,"d":9.673,"VBM_PBE":-4.001,"CBM_PBE":-4.001,"Eg_PBE":0.0,"VBM_PBE0":-4.949,"CBM_PBE0":-4.949,"Eg_PBE0":0.0,"IsGap":0,"e":-80.057,"e_rel":0.0},{"full_name":"Sc4N3O2_ABC_HMX","name":"Sc4N3O2","n":3,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.19,"d":9.85,"VBM_PBE":-3.925,"CBM_PBE":-3.925,"Eg_PBE":0.0,"VBM_PBE0":-4.318,"CBM_PBE0":-4.318,"Eg_PBE0":0.0,"IsGap":0,"e":-79.398,"e_rel":0.659},{"full_name":"Sc4N3O2_ABC_HX","name":"Sc4N3O2","n":3,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.178,"d":9.982,"VBM_PBE":-3.714,"CBM_PBE":-3.714,"Eg_PBE":0.0,"VBM_PBE0":-4.007,"CBM_PBE0":-3.677,"Eg_PBE0":0.33,"IsGap":1,"e":-78.746,"e_rel":1.311},{"full_name":"Sc4N3O2_ABA_H","name":"Sc4N3O2","n":3,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.189,"d":10.089,"VBM_PBE":-3.302,"CBM_PBE":-3.302,"Eg_PBE":0.0,"VBM_PBE0":-4.701,"CBM_PBE0":-2.803,"Eg_PBE0":1.898,"IsGap":1,"e":-77.82,"e_rel":2.237},{"full_name":"Sc4N3O2_ABA_HMX","name":"Sc4N3O2","n":3,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.18,"d":10.238,"VBM_PBE":-3.013,"CBM_PBE":-2.877,"Eg_PBE":0.136,"VBM_PBE0":-4.545,"CBM_PBE0":-2.418,"Eg_PBE0":2.127,"IsGap":1,"e":-77.281,"e_rel":2.775},{"full_name":"Sc4N3O2_ABA_HX","name":"Sc4N3O2","n":3,"M_label":"Sc","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.164,"d":10.366,"VBM_PBE":-2.953,"CBM_PBE":-2.753,"Eg_PBE":0.2,"VBM_PBE0":-4.461,"CBM_PBE0":-2.37,"Eg_PBE0":2.091,"IsGap":1,"e":-76.77,"e_rel":3.287},{"full_name":"Ta4N3O2_ABC_HM","name":"Ta4N3O2","n":3,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.135,"d":9.614,"VBM_PBE":-0.907,"CBM_PBE":-0.907,"Eg_PBE":0.0,"VBM_PBE0":-0.987,"CBM_PBE0":-0.987,"Eg_PBE0":0.0,"IsGap":0,"e":-94.789,"e_rel":0.0},{"full_name":"Ta4N3O2_ABC_HMX","name":"Ta4N3O2","n":3,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.048,"d":10.189,"VBM_PBE":-1.413,"CBM_PBE":-1.413,"Eg_PBE":0.0,"VBM_PBE0":-1.575,"CBM_PBE0":-1.575,"Eg_PBE0":0.0,"IsGap":0,"e":-94.717,"e_rel":0.072},{"full_name":"Ta4N3O2_ABC_HX","name":"Ta4N3O2","n":3,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.021,"d":10.382,"VBM_PBE":-1.932,"CBM_PBE":-1.932,"Eg_PBE":0.0,"VBM_PBE0":-2.263,"CBM_PBE0":-2.263,"Eg_PBE0":0.0,"IsGap":0,"e":-94.94,"e_rel":-0.151},{"full_name":"Ta4N3O2_ABA_H","name":"Ta4N3O2","n":3,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.956,"d":11.083,"VBM_PBE":-1.672,"CBM_PBE":-1.672,"Eg_PBE":0.0,"VBM_PBE0":-1.968,"CBM_PBE0":-1.968,"Eg_PBE0":0.0,"IsGap":0,"e":-95.188,"e_rel":-0.399},{"full_name":"Ta4N3O2_ABA_HMX","name":"Ta4N3O2","n":3,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.952,"d":11.083,"VBM_PBE":-2.04,"CBM_PBE":-2.04,"Eg_PBE":0.0,"VBM_PBE0":-2.472,"CBM_PBE0":-2.472,"Eg_PBE0":0.0,"IsGap":0,"e":-95.665,"e_rel":-0.876},{"full_name":"Ta4N3O2_ABA_HX","name":"Ta4N3O2","n":3,"M_label":"Ta","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.95,"d":11.074,"VBM_PBE":-2.329,"CBM_PBE":-2.329,"Eg_PBE":0.0,"VBM_PBE0":-2.771,"CBM_PBE0":-2.771,"Eg_PBE0":0.0,"IsGap":0,"e":-96.109,"e_rel":-1.32},{"full_name":"Ti4N3O2_ABC_HM","name":"Ti4N3O2","n":3,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.982,"d":9.375,"VBM_PBE":-1.707,"CBM_PBE":-1.707,"Eg_PBE":0.0,"VBM_PBE0":-1.597,"CBM_PBE0":-1.597,"Eg_PBE0":0.0,"IsGap":0,"e":-85.367,"e_rel":0.0},{"full_name":"Ti4N3O2_ABC_HMX","name":"Ti4N3O2","n":3,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.964,"d":9.552,"VBM_PBE":-2.08,"CBM_PBE":-2.08,"Eg_PBE":0.0,"VBM_PBE0":-1.984,"CBM_PBE0":-1.984,"Eg_PBE0":0.0,"IsGap":0,"e":-84.779,"e_rel":0.587},{"full_name":"Ti4N3O2_ABC_HX","name":"Ti4N3O2","n":3,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.944,"d":9.718,"VBM_PBE":-2.496,"CBM_PBE":-2.496,"Eg_PBE":0.0,"VBM_PBE0":-2.541,"CBM_PBE0":-2.541,"Eg_PBE0":0.0,"IsGap":0,"e":-84.205,"e_rel":1.161},{"full_name":"Ti4N3O2_ABA_H","name":"Ti4N3O2","n":3,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.939,"d":9.924,"VBM_PBE":-1.464,"CBM_PBE":-1.464,"Eg_PBE":0.0,"VBM_PBE0":-1.174,"CBM_PBE0":-1.174,"Eg_PBE0":0.0,"IsGap":0,"e":-83.91,"e_rel":1.457},{"full_name":"Ti4N3O2_ABA_HMX","name":"Ti4N3O2","n":3,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.917,"d":10.126,"VBM_PBE":-1.803,"CBM_PBE":-1.803,"Eg_PBE":0.0,"VBM_PBE0":-1.993,"CBM_PBE0":-1.993,"Eg_PBE0":0.0,"IsGap":0,"e":-83.156,"e_rel":2.21},{"full_name":"Ti4N3O2_ABA_HX","name":"Ti4N3O2","n":3,"M_label":"Ti","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.893,"d":10.313,"VBM_PBE":-2.219,"CBM_PBE":-2.219,"Eg_PBE":0.0,"VBM_PBE0":-2.284,"CBM_PBE0":-2.284,"Eg_PBE0":0.0,"IsGap":0,"e":-82.437,"e_rel":2.929},{"full_name":"V4N3O2_ABC_HM","name":"V4N3O2","n":3,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.884,"d":9.228,"VBM_PBE":-2.2,"CBM_PBE":-2.2,"Eg_PBE":0.0,"VBM_PBE0":-3.332,"CBM_PBE0":-3.332,"Eg_PBE0":0.0,"IsGap":0,"e":-83.628,"e_rel":0.0},{"full_name":"V4N3O2_ABC_HMX","name":"V4N3O2","n":3,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.832,"d":9.541,"VBM_PBE":-2.851,"CBM_PBE":-2.851,"Eg_PBE":0.0,"VBM_PBE0":-3.305,"CBM_PBE0":-3.305,"Eg_PBE0":0.0,"IsGap":0,"e":-83.382,"e_rel":0.246},{"full_name":"V4N3O2_ABC_HX","name":"V4N3O2","n":3,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.801,"d":9.743,"VBM_PBE":-3.076,"CBM_PBE":-3.076,"Eg_PBE":0.0,"VBM_PBE0":-3.657,"CBM_PBE0":-3.329,"Eg_PBE0":0.328,"IsGap":1,"e":-83.307,"e_rel":0.321},{"full_name":"V4N3O2_ABA_H","name":"V4N3O2","n":3,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.797,"d":9.949,"VBM_PBE":-1.728,"CBM_PBE":-1.728,"Eg_PBE":0.0,"VBM_PBE0":-2.82,"CBM_PBE0":-2.82,"Eg_PBE0":0.0,"IsGap":0,"e":-84.254,"e_rel":-0.626},{"full_name":"V4N3O2_ABA_HMX","name":"V4N3O2","n":3,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.74,"d":10.181,"VBM_PBE":-2.597,"CBM_PBE":-2.597,"Eg_PBE":0.0,"VBM_PBE0":-3.171,"CBM_PBE0":-3.171,"Eg_PBE0":0.0,"IsGap":0,"e":-84.284,"e_rel":-0.656},{"full_name":"V4N3O2_ABA_HX","name":"V4N3O2","n":3,"M_label":"V","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.723,"d":10.26,"VBM_PBE":-2.971,"CBM_PBE":-2.971,"Eg_PBE":0.0,"VBM_PBE0":-3.448,"CBM_PBE0":-3.448,"Eg_PBE0":0.0,"IsGap":0,"e":-84.411,"e_rel":-0.783},{"full_name":"W4N3O2_ABC_HM","name":"W4N3O2","n":3,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":2.813,"d":11.581,"VBM_PBE":-1.721,"CBM_PBE":-1.721,"Eg_PBE":0.0,"VBM_PBE0":-2.119,"CBM_PBE0":-2.119,"Eg_PBE0":0.0,"IsGap":0,"e":-90.441,"e_rel":0.0},{"full_name":"W4N3O2_ABC_HMX","name":"W4N3O2","n":3,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":2.819,"d":11.532,"VBM_PBE":-1.319,"CBM_PBE":-1.319,"Eg_PBE":0.0,"VBM_PBE0":-1.583,"CBM_PBE0":-1.583,"Eg_PBE0":0.0,"IsGap":0,"e":-91.171,"e_rel":-0.73},{"full_name":"W4N3O2_ABC_HX","name":"W4N3O2","n":3,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":2.825,"d":11.479,"VBM_PBE":-0.894,"CBM_PBE":-0.894,"Eg_PBE":0.0,"VBM_PBE0":-1.105,"CBM_PBE0":-1.105,"Eg_PBE0":0.0,"IsGap":0,"e":-91.899,"e_rel":-1.457},{"full_name":"W4N3O2_ABA_H","name":"W4N3O2","n":3,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":2.852,"d":11.263,"VBM_PBE":-1.562,"CBM_PBE":-1.562,"Eg_PBE":0.0,"VBM_PBE0":-1.918,"CBM_PBE0":-1.918,"Eg_PBE0":0.0,"IsGap":0,"e":-92.439,"e_rel":-1.998},{"full_name":"W4N3O2_ABA_HMX","name":"W4N3O2","n":3,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":2.87,"d":11.125,"VBM_PBE":-0.938,"CBM_PBE":-0.938,"Eg_PBE":0.0,"VBM_PBE0":-1.149,"CBM_PBE0":-1.149,"Eg_PBE0":0.0,"IsGap":0,"e":-92.492,"e_rel":-2.05},{"full_name":"W4N3O2_ABA_HX","name":"W4N3O2","n":3,"M_label":"W","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":2.852,"d":11.292,"VBM_PBE":-0.684,"CBM_PBE":-0.684,"Eg_PBE":0.0,"VBM_PBE0":-0.699,"CBM_PBE0":-0.699,"Eg_PBE0":0.0,"IsGap":0,"e":-92.585,"e_rel":-2.144},{"full_name":"Y4N3O2_ABC_HM","name":"Y4N3O2","n":3,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.5,"d":10.362,"VBM_PBE":-3.457,"CBM_PBE":-3.457,"Eg_PBE":0.0,"VBM_PBE0":-4.09,"CBM_PBE0":-4.09,"Eg_PBE0":0.0,"IsGap":0,"e":-79.373,"e_rel":0.0},{"full_name":"Y4N3O2_ABC_HMX","name":"Y4N3O2","n":3,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.484,"d":10.505,"VBM_PBE":-3.302,"CBM_PBE":-3.302,"Eg_PBE":0.0,"VBM_PBE0":-3.756,"CBM_PBE0":-3.756,"Eg_PBE0":0.0,"IsGap":0,"e":-78.775,"e_rel":0.598},{"full_name":"Y4N3O2_ABC_HX","name":"Y4N3O2","n":3,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.461,"d":10.709,"VBM_PBE":-3.286,"CBM_PBE":-3.286,"Eg_PBE":0.0,"VBM_PBE0":-3.959,"CBM_PBE0":-3.371,"Eg_PBE0":0.588,"IsGap":1,"e":-78.21,"e_rel":1.164},{"full_name":"Y4N3O2_ABA_H","name":"Y4N3O2","n":3,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.468,"d":10.875,"VBM_PBE":-2.905,"CBM_PBE":-2.737,"Eg_PBE":0.168,"VBM_PBE0":-4.393,"CBM_PBE0":-2.206,"Eg_PBE0":2.187,"IsGap":1,"e":-77.116,"e_rel":2.258},{"full_name":"Y4N3O2_ABA_HMX","name":"Y4N3O2","n":3,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.451,"d":11.016,"VBM_PBE":-2.847,"CBM_PBE":-2.549,"Eg_PBE":0.298,"VBM_PBE0":-4.281,"CBM_PBE0":-2.078,"Eg_PBE0":2.203,"IsGap":1,"e":-76.716,"e_rel":2.657},{"full_name":"Y4N3O2_ABA_HX","name":"Y4N3O2","n":3,"M_label":"Y","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.434,"d":11.125,"VBM_PBE":-2.829,"CBM_PBE":-2.472,"Eg_PBE":0.357,"VBM_PBE0":-4.073,"CBM_PBE0":-2.068,"Eg_PBE0":2.005,"IsGap":1,"e":-76.309,"e_rel":3.064},{"full_name":"Zr4N3O2_ABC_HM","name":"Zr4N3O2","n":3,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HM","a":3.245,"d":10.112,"VBM_PBE":-1.336,"CBM_PBE":-1.336,"Eg_PBE":0.0,"VBM_PBE0":-1.247,"CBM_PBE0":-1.247,"Eg_PBE0":0.0,"IsGap":0,"e":-88.229,"e_rel":0.0},{"full_name":"Zr4N3O2_ABC_HMX","name":"Zr4N3O2","n":3,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HMX","a":3.231,"d":10.239,"VBM_PBE":-1.782,"CBM_PBE":-1.782,"Eg_PBE":0.0,"VBM_PBE0":-1.65,"CBM_PBE0":-1.65,"Eg_PBE0":0.0,"IsGap":0,"e":-87.748,"e_rel":0.481},{"full_name":"Zr4N3O2_ABC_HX","name":"Zr4N3O2","n":3,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABC","hollow_label":"HX","a":3.212,"d":10.415,"VBM_PBE":-2.294,"CBM_PBE":-2.294,"Eg_PBE":0.0,"VBM_PBE0":-2.316,"CBM_PBE0":-2.316,"Eg_PBE0":0.0,"IsGap":0,"e":-87.237,"e_rel":0.992},{"full_name":"Zr4N3O2_ABA_H","name":"Zr4N3O2","n":3,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"H","a":3.205,"d":10.721,"VBM_PBE":-0.978,"CBM_PBE":-0.978,"Eg_PBE":0.0,"VBM_PBE0":-0.55,"CBM_PBE0":-0.55,"Eg_PBE0":0.0,"IsGap":0,"e":-86.362,"e_rel":1.867},{"full_name":"Zr4N3O2_ABA_HMX","name":"Zr4N3O2","n":3,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HMX","a":3.179,"d":10.915,"VBM_PBE":-1.384,"CBM_PBE":-1.384,"Eg_PBE":0.0,"VBM_PBE0":-1.492,"CBM_PBE0":-1.492,"Eg_PBE0":0.0,"IsGap":0,"e":-85.632,"e_rel":2.597},{"full_name":"Zr4N3O2_ABA_HX","name":"Zr4N3O2","n":3,"M_label":"Zr","X_label":"N","T_label":"O","stack_label":"ABA","hollow_label":"HX","a":3.152,"d":11.068,"VBM_PBE":-2.058,"CBM_PBE":-2.058,"Eg_PBE":0.0,"VBM_PBE0":-2.074,"CBM_PBE0":-2.074,"Eg_PBE0":0.0,"IsGap":0,"e":-84.988,"e_rel":3.241},{"full_name":"Cr4C3O2H2_ABC_HM","name":"Cr4C3O2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.983,"d":11.106,"VBM_PBE":0.987,"CBM_PBE":0.987,"Eg_PBE":0.0,"VBM_PBE0":0.928,"CBM_PBE0":0.928,"Eg_PBE0":0.0,"IsGap":0,"e":-87.236,"e_rel":0.0},{"full_name":"Cr4C3O2H2_ABC_HMX","name":"Cr4C3O2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.895,"d":11.448,"VBM_PBE":0.878,"CBM_PBE":0.878,"Eg_PBE":0.0,"VBM_PBE0":1.594,"CBM_PBE0":1.594,"Eg_PBE0":0.0,"IsGap":0,"e":-86.818,"e_rel":0.418},{"full_name":"Cr4C3O2H2_ABC_HX","name":"Cr4C3O2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.837,"d":11.65,"VBM_PBE":0.591,"CBM_PBE":0.591,"Eg_PBE":0.0,"VBM_PBE0":0.716,"CBM_PBE0":0.716,"Eg_PBE0":0.0,"IsGap":0,"e":-86.623,"e_rel":0.613},{"full_name":"Cr4C3O2H2_ABA_H","name":"Cr4C3O2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.723,"d":12.282,"VBM_PBE":0.824,"CBM_PBE":0.824,"Eg_PBE":0.0,"VBM_PBE0":0.983,"CBM_PBE0":0.983,"Eg_PBE0":0.0,"IsGap":0,"e":-87.227,"e_rel":0.009},{"full_name":"Cr4C3O2H2_ABA_HMX","name":"Cr4C3O2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.716,"d":12.299,"VBM_PBE":0.815,"CBM_PBE":0.815,"Eg_PBE":0.0,"VBM_PBE0":0.79,"CBM_PBE0":0.79,"Eg_PBE0":0.0,"IsGap":0,"e":-87.318,"e_rel":-0.082},{"full_name":"Cr4C3O2H2_ABA_HX","name":"Cr4C3O2H2","n":3,"M_label":"Cr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.713,"d":12.313,"VBM_PBE":0.642,"CBM_PBE":0.642,"Eg_PBE":0.0,"VBM_PBE0":0.72,"CBM_PBE0":0.72,"Eg_PBE0":0.0,"IsGap":0,"e":-87.376,"e_rel":-0.14},{"full_name":"Hf4C3O2H2_ABC_HM","name":"Hf4C3O2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.287,"d":12.375,"VBM_PBE":0.528,"CBM_PBE":0.528,"Eg_PBE":0.0,"VBM_PBE0":0.476,"CBM_PBE0":0.476,"Eg_PBE0":0.0,"IsGap":0,"e":-98.125,"e_rel":0.0},{"full_name":"Hf4C3O2H2_ABC_HMX","name":"Hf4C3O2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.267,"d":12.518,"VBM_PBE":0.605,"CBM_PBE":0.605,"Eg_PBE":0.0,"VBM_PBE0":0.714,"CBM_PBE0":0.714,"Eg_PBE0":0.0,"IsGap":0,"e":-97.865,"e_rel":0.26},{"full_name":"Hf4C3O2H2_ABC_HX","name":"Hf4C3O2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.245,"d":12.679,"VBM_PBE":0.655,"CBM_PBE":0.655,"Eg_PBE":0.0,"VBM_PBE0":0.737,"CBM_PBE0":0.737,"Eg_PBE0":0.0,"IsGap":0,"e":-97.601,"e_rel":0.524},{"full_name":"Hf4C3O2H2_ABA_H","name":"Hf4C3O2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.26,"d":13.022,"VBM_PBE":0.362,"CBM_PBE":0.362,"Eg_PBE":0.0,"VBM_PBE0":0.49,"CBM_PBE0":0.49,"Eg_PBE0":0.0,"IsGap":0,"e":-94.037,"e_rel":4.088},{"full_name":"Hf4C3O2H2_ABA_HMX","name":"Hf4C3O2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.234,"d":13.192,"VBM_PBE":0.511,"CBM_PBE":0.511,"Eg_PBE":0.0,"VBM_PBE0":0.676,"CBM_PBE0":0.676,"Eg_PBE0":0.0,"IsGap":0,"e":-93.771,"e_rel":4.354},{"full_name":"Hf4C3O2H2_ABA_HX","name":"Hf4C3O2H2","n":3,"M_label":"Hf","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.211,"d":13.334,"VBM_PBE":0.708,"CBM_PBE":0.708,"Eg_PBE":0.0,"VBM_PBE0":0.87,"CBM_PBE0":0.87,"Eg_PBE0":0.0,"IsGap":0,"e":-93.533,"e_rel":4.591},{"full_name":"Mo4C3O2H2_ABC_HM","name":"Mo4C3O2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.145,"d":11.935,"VBM_PBE":1.382,"CBM_PBE":1.382,"Eg_PBE":0.0,"VBM_PBE0":1.511,"CBM_PBE0":1.511,"Eg_PBE0":0.0,"IsGap":0,"e":-91.141,"e_rel":0.0},{"full_name":"Mo4C3O2H2_ABC_HMX","name":"Mo4C3O2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.096,"d":12.184,"VBM_PBE":1.533,"CBM_PBE":1.533,"Eg_PBE":0.0,"VBM_PBE0":1.756,"CBM_PBE0":1.756,"Eg_PBE0":0.0,"IsGap":0,"e":-91.099,"e_rel":0.042},{"full_name":"Mo4C3O2H2_ABC_HX","name":"Mo4C3O2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.06,"d":12.32,"VBM_PBE":1.411,"CBM_PBE":1.411,"Eg_PBE":0.0,"VBM_PBE0":1.993,"CBM_PBE0":1.993,"Eg_PBE0":0.0,"IsGap":0,"e":-91.182,"e_rel":-0.041},{"full_name":"Mo4C3O2H2_ABA_H","name":"Mo4C3O2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.908,"d":13.295,"VBM_PBE":1.257,"CBM_PBE":1.257,"Eg_PBE":0.0,"VBM_PBE0":1.387,"CBM_PBE0":1.387,"Eg_PBE0":0.0,"IsGap":0,"e":-92.045,"e_rel":-0.905},{"full_name":"Mo4C3O2H2_ABA_HMX","name":"Mo4C3O2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.91,"d":13.263,"VBM_PBE":1.176,"CBM_PBE":1.176,"Eg_PBE":0.0,"VBM_PBE0":1.513,"CBM_PBE0":1.513,"Eg_PBE0":0.0,"IsGap":0,"e":-92.172,"e_rel":-1.032},{"full_name":"Mo4C3O2H2_ABA_HX","name":"Mo4C3O2H2","n":3,"M_label":"Mo","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.917,"d":13.224,"VBM_PBE":1.045,"CBM_PBE":1.045,"Eg_PBE":0.0,"VBM_PBE0":1.243,"CBM_PBE0":1.243,"Eg_PBE0":0.0,"IsGap":0,"e":-92.203,"e_rel":-1.062},{"full_name":"Nb4C3O2H2_ABC_HM","name":"Nb4C3O2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.176,"d":12.332,"VBM_PBE":0.742,"CBM_PBE":0.742,"Eg_PBE":0.0,"VBM_PBE0":1.111,"CBM_PBE0":1.111,"Eg_PBE0":0.0,"IsGap":0,"e":-93.54,"e_rel":0.0},{"full_name":"Nb4C3O2H2_ABC_HMX","name":"Nb4C3O2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.146,"d":12.5,"VBM_PBE":0.824,"CBM_PBE":0.824,"Eg_PBE":0.0,"VBM_PBE0":0.972,"CBM_PBE0":0.972,"Eg_PBE0":0.0,"IsGap":0,"e":-93.715,"e_rel":-0.175},{"full_name":"Nb4C3O2H2_ABC_HX","name":"Nb4C3O2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.12,"d":12.586,"VBM_PBE":0.95,"CBM_PBE":0.95,"Eg_PBE":0.0,"VBM_PBE0":0.973,"CBM_PBE0":0.973,"Eg_PBE0":0.0,"IsGap":0,"e":-93.99,"e_rel":-0.45},{"full_name":"Nb4C3O2H2_ABA_H","name":"Nb4C3O2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.049,"d":13.417,"VBM_PBE":0.581,"CBM_PBE":0.581,"Eg_PBE":0.0,"VBM_PBE0":0.851,"CBM_PBE0":0.851,"Eg_PBE0":0.0,"IsGap":0,"e":-91.355,"e_rel":2.185},{"full_name":"Nb4C3O2H2_ABA_HMX","name":"Nb4C3O2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.055,"d":13.343,"VBM_PBE":0.628,"CBM_PBE":0.628,"Eg_PBE":0.0,"VBM_PBE0":0.729,"CBM_PBE0":0.729,"Eg_PBE0":0.0,"IsGap":0,"e":-91.748,"e_rel":1.792},{"full_name":"Nb4C3O2H2_ABA_HX","name":"Nb4C3O2H2","n":3,"M_label":"Nb","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.057,"d":13.287,"VBM_PBE":0.646,"CBM_PBE":0.646,"Eg_PBE":0.0,"VBM_PBE0":1.352,"CBM_PBE0":1.352,"Eg_PBE0":0.0,"IsGap":0,"e":-92.17,"e_rel":1.37},{"full_name":"Sc4C3O2H2_ABC_HM","name":"Sc4C3O2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.261,"d":12.587,"VBM_PBE":0.055,"CBM_PBE":0.055,"Eg_PBE":0.0,"VBM_PBE0":0.254,"CBM_PBE0":0.254,"Eg_PBE0":0.0,"IsGap":0,"e":-80.696,"e_rel":0.0},{"full_name":"Sc4C3O2H2_ABC_HMX","name":"Sc4C3O2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.251,"d":12.697,"VBM_PBE":0.099,"CBM_PBE":0.099,"Eg_PBE":0.0,"VBM_PBE0":0.003,"CBM_PBE0":0.003,"Eg_PBE0":0.0,"IsGap":0,"e":-80.284,"e_rel":0.412},{"full_name":"Sc4C3O2H2_ABC_HX","name":"Sc4C3O2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.247,"d":12.757,"VBM_PBE":-0.053,"CBM_PBE":-0.053,"Eg_PBE":0.0,"VBM_PBE0":-0.064,"CBM_PBE0":-0.064,"Eg_PBE0":0.0,"IsGap":0,"e":-79.89,"e_rel":0.806},{"full_name":"Sc4C3O2H2_ABA_H","name":"Sc4C3O2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.267,"d":12.935,"VBM_PBE":0.37,"CBM_PBE":0.37,"Eg_PBE":0.0,"VBM_PBE0":0.491,"CBM_PBE0":0.491,"Eg_PBE0":0.0,"IsGap":0,"e":-77.912,"e_rel":2.784},{"full_name":"Sc4C3O2H2_ABA_HMX","name":"Sc4C3O2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.254,"d":13.058,"VBM_PBE":0.249,"CBM_PBE":0.249,"Eg_PBE":0.0,"VBM_PBE0":0.56,"CBM_PBE0":0.56,"Eg_PBE0":0.0,"IsGap":0,"e":-77.557,"e_rel":3.139},{"full_name":"Sc4C3O2H2_ABA_HX","name":"Sc4C3O2H2","n":3,"M_label":"Sc","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.314,"d":12.66,"VBM_PBE":0.425,"CBM_PBE":0.425,"Eg_PBE":0.0,"VBM_PBE0":0.134,"CBM_PBE0":0.972,"Eg_PBE0":0.838,"IsGap":1,"e":-77.349,"e_rel":3.347},{"full_name":"Ta4C3O2H2_ABC_HM","name":"Ta4C3O2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.153,"d":12.296,"VBM_PBE":1.048,"CBM_PBE":1.048,"Eg_PBE":0.0,"VBM_PBE0":1.083,"CBM_PBE0":1.083,"Eg_PBE0":0.0,"IsGap":0,"e":-100.904,"e_rel":0.0},{"full_name":"Ta4C3O2H2_ABC_HMX","name":"Ta4C3O2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.125,"d":12.45,"VBM_PBE":1.087,"CBM_PBE":1.087,"Eg_PBE":0.0,"VBM_PBE0":1.147,"CBM_PBE0":1.147,"Eg_PBE0":0.0,"IsGap":0,"e":-101.085,"e_rel":-0.18},{"full_name":"Ta4C3O2H2_ABC_HX","name":"Ta4C3O2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.101,"d":12.541,"VBM_PBE":0.967,"CBM_PBE":0.967,"Eg_PBE":0.0,"VBM_PBE0":0.991,"CBM_PBE0":0.991,"Eg_PBE0":0.0,"IsGap":0,"e":-101.411,"e_rel":-0.506},{"full_name":"Ta4C3O2H2_ABA_H","name":"Ta4C3O2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.028,"d":13.405,"VBM_PBE":0.526,"CBM_PBE":0.526,"Eg_PBE":0.0,"VBM_PBE0":0.71,"CBM_PBE0":0.71,"Eg_PBE0":0.0,"IsGap":0,"e":-98.837,"e_rel":2.068},{"full_name":"Ta4C3O2H2_ABA_HMX","name":"Ta4C3O2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.034,"d":13.332,"VBM_PBE":0.572,"CBM_PBE":0.572,"Eg_PBE":0.0,"VBM_PBE0":0.748,"CBM_PBE0":0.748,"Eg_PBE0":0.0,"IsGap":0,"e":-99.275,"e_rel":1.629},{"full_name":"Ta4C3O2H2_ABA_HX","name":"Ta4C3O2H2","n":3,"M_label":"Ta","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.041,"d":13.248,"VBM_PBE":0.599,"CBM_PBE":0.599,"Eg_PBE":0.0,"VBM_PBE0":0.854,"CBM_PBE0":0.854,"Eg_PBE0":0.0,"IsGap":0,"e":-99.728,"e_rel":1.177},{"full_name":"Ti4C3O2H2_ABC_HM","name":"Ti4C3O2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.073,"d":11.731,"VBM_PBE":0.818,"CBM_PBE":0.818,"Eg_PBE":0.0,"VBM_PBE0":0.857,"CBM_PBE0":0.857,"Eg_PBE0":0.0,"IsGap":0,"e":-89.022,"e_rel":0.0},{"full_name":"Ti4C3O2H2_ABC_HMX","name":"Ti4C3O2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.054,"d":11.866,"VBM_PBE":0.919,"CBM_PBE":0.919,"Eg_PBE":0.0,"VBM_PBE0":1.062,"CBM_PBE0":1.062,"Eg_PBE0":0.0,"IsGap":0,"e":-88.751,"e_rel":0.271},{"full_name":"Ti4C3O2H2_ABC_HX","name":"Ti4C3O2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.037,"d":11.986,"VBM_PBE":0.987,"CBM_PBE":0.987,"Eg_PBE":0.0,"VBM_PBE0":1.238,"CBM_PBE0":1.238,"Eg_PBE0":0.0,"IsGap":0,"e":-88.501,"e_rel":0.521},{"full_name":"Ti4C3O2H2_ABA_H","name":"Ti4C3O2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.054,"d":12.319,"VBM_PBE":0.77,"CBM_PBE":0.77,"Eg_PBE":0.0,"VBM_PBE0":0.845,"CBM_PBE0":0.845,"Eg_PBE0":0.0,"IsGap":0,"e":-85.501,"e_rel":3.521},{"full_name":"Ti4C3O2H2_ABA_HMX","name":"Ti4C3O2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.034,"d":12.461,"VBM_PBE":0.911,"CBM_PBE":0.911,"Eg_PBE":0.0,"VBM_PBE0":0.622,"CBM_PBE0":0.622,"Eg_PBE0":0.0,"IsGap":0,"e":-85.213,"e_rel":3.809},{"full_name":"Ti4C3O2H2_ABA_HX","name":"Ti4C3O2H2","n":3,"M_label":"Ti","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.015,"d":12.586,"VBM_PBE":1.121,"CBM_PBE":1.121,"Eg_PBE":0.0,"VBM_PBE0":1.372,"CBM_PBE0":1.372,"Eg_PBE0":0.0,"IsGap":0,"e":-84.961,"e_rel":4.061},{"full_name":"V4C3O2H2_ABC_HM","name":"V4C3O2H2","n":3,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.935,"d":11.56,"VBM_PBE":1.033,"CBM_PBE":1.033,"Eg_PBE":0.0,"VBM_PBE0":1.09,"CBM_PBE0":1.09,"Eg_PBE0":0.0,"IsGap":0,"e":-89.35,"e_rel":0.0},{"full_name":"V4C3O2H2_ABC_HMX","name":"V4C3O2H2","n":3,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.908,"d":11.69,"VBM_PBE":0.862,"CBM_PBE":0.862,"Eg_PBE":0.0,"VBM_PBE0":1.318,"CBM_PBE0":1.318,"Eg_PBE0":0.0,"IsGap":0,"e":-89.424,"e_rel":-0.074},{"full_name":"V4C3O2H2_ABC_HX","name":"V4C3O2H2","n":3,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.883,"d":11.791,"VBM_PBE":0.945,"CBM_PBE":0.945,"Eg_PBE":0.0,"VBM_PBE0":1.19,"CBM_PBE0":1.19,"Eg_PBE0":0.0,"IsGap":0,"e":-89.559,"e_rel":-0.21},{"full_name":"V4C3O2H2_ABA_H","name":"V4C3O2H2","n":3,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.828,"d":12.442,"VBM_PBE":0.706,"CBM_PBE":0.706,"Eg_PBE":0.0,"VBM_PBE0":0.701,"CBM_PBE0":0.701,"Eg_PBE0":0.0,"IsGap":0,"e":-87.582,"e_rel":1.768},{"full_name":"V4C3O2H2_ABA_HMX","name":"V4C3O2H2","n":3,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.824,"d":12.436,"VBM_PBE":0.717,"CBM_PBE":0.717,"Eg_PBE":0.0,"VBM_PBE0":0.768,"CBM_PBE0":0.768,"Eg_PBE0":0.0,"IsGap":0,"e":-87.82,"e_rel":1.53},{"full_name":"V4C3O2H2_ABA_HX","name":"V4C3O2H2","n":3,"M_label":"V","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.824,"d":12.407,"VBM_PBE":0.928,"CBM_PBE":0.928,"Eg_PBE":0.0,"VBM_PBE0":1.101,"CBM_PBE0":1.101,"Eg_PBE0":0.0,"IsGap":0,"e":-88.087,"e_rel":1.263},{"full_name":"W4C3O2H2_ABC_HM","name":"W4C3O2H2","n":3,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.047,"d":12.492,"VBM_PBE":1.301,"CBM_PBE":1.301,"Eg_PBE":0.0,"VBM_PBE0":1.657,"CBM_PBE0":1.657,"Eg_PBE0":0.0,"IsGap":0,"e":-97.774,"e_rel":0.0},{"full_name":"W4C3O2H2_ABC_HMX","name":"W4C3O2H2","n":3,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.06,"d":12.417,"VBM_PBE":1.188,"CBM_PBE":1.188,"Eg_PBE":0.0,"VBM_PBE0":1.481,"CBM_PBE0":1.481,"Eg_PBE0":0.0,"IsGap":0,"e":-97.984,"e_rel":-0.21},{"full_name":"W4C3O2H2_ABC_HX","name":"W4C3O2H2","n":3,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.046,"d":12.467,"VBM_PBE":1.066,"CBM_PBE":1.066,"Eg_PBE":0.0,"VBM_PBE0":1.313,"CBM_PBE0":1.313,"Eg_PBE0":0.0,"IsGap":0,"e":-98.198,"e_rel":-0.424},{"full_name":"W4C3O2H2_ABA_H","name":"W4C3O2H2","n":3,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.907,"d":13.411,"VBM_PBE":1.107,"CBM_PBE":1.107,"Eg_PBE":0.0,"VBM_PBE0":1.192,"CBM_PBE0":1.192,"Eg_PBE0":0.0,"IsGap":0,"e":-99.854,"e_rel":-2.08},{"full_name":"W4C3O2H2_ABA_HMX","name":"W4C3O2H2","n":3,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.911,"d":13.367,"VBM_PBE":0.726,"CBM_PBE":0.726,"Eg_PBE":0.0,"VBM_PBE0":1.118,"CBM_PBE0":1.118,"Eg_PBE0":0.0,"IsGap":0,"e":-100.062,"e_rel":-2.287},{"full_name":"W4C3O2H2_ABA_HX","name":"W4C3O2H2","n":3,"M_label":"W","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.918,"d":13.325,"VBM_PBE":0.696,"CBM_PBE":0.696,"Eg_PBE":0.0,"VBM_PBE0":1.051,"CBM_PBE0":1.051,"Eg_PBE0":0.0,"IsGap":0,"e":-100.147,"e_rel":-2.372},{"full_name":"Y4C3O2H2_ABC_HM","name":"Y4C3O2H2","n":3,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.556,"d":13.41,"VBM_PBE":-0.132,"CBM_PBE":-0.132,"Eg_PBE":0.0,"VBM_PBE0":-0.014,"CBM_PBE0":-0.014,"Eg_PBE0":0.0,"IsGap":0,"e":-79.979,"e_rel":0.0},{"full_name":"Y4C3O2H2_ABC_HMX","name":"Y4C3O2H2","n":3,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.546,"d":13.482,"VBM_PBE":-0.173,"CBM_PBE":-0.173,"Eg_PBE":0.0,"VBM_PBE0":-0.048,"CBM_PBE0":-0.048,"Eg_PBE0":0.0,"IsGap":0,"e":-79.641,"e_rel":0.338},{"full_name":"Y4C3O2H2_ABC_HX","name":"Y4C3O2H2","n":3,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.536,"d":13.532,"VBM_PBE":-0.226,"CBM_PBE":-0.226,"Eg_PBE":0.0,"VBM_PBE0":-0.007,"CBM_PBE0":-0.007,"Eg_PBE0":0.0,"IsGap":0,"e":-79.332,"e_rel":0.647},{"full_name":"Y4C3O2H2_ABA_H","name":"Y4C3O2H2","n":3,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.49,"d":14.1,"VBM_PBE":0.228,"CBM_PBE":0.228,"Eg_PBE":0.0,"VBM_PBE0":0.395,"CBM_PBE0":0.395,"Eg_PBE0":0.0,"IsGap":0,"e":-77.323,"e_rel":2.656},{"full_name":"Y4C3O2H2_ABA_HMX","name":"Y4C3O2H2","n":3,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.52,"d":13.883,"VBM_PBE":0.207,"CBM_PBE":0.207,"Eg_PBE":0.0,"VBM_PBE0":0.326,"CBM_PBE0":0.538,"Eg_PBE0":0.212,"IsGap":1,"e":-77.046,"e_rel":2.933},{"full_name":"Y4C3O2H2_ABA_HX","name":"Y4C3O2H2","n":3,"M_label":"Y","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.5,"d":13.992,"VBM_PBE":0.108,"CBM_PBE":0.148,"Eg_PBE":0.04,"VBM_PBE0":0.298,"CBM_PBE0":0.434,"Eg_PBE0":0.136,"IsGap":1,"e":-76.777,"e_rel":3.202},{"full_name":"Zr4C3O2H2_ABC_HM","name":"Zr4C3O2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.339,"d":12.576,"VBM_PBE":0.549,"CBM_PBE":0.549,"Eg_PBE":0.0,"VBM_PBE0":0.472,"CBM_PBE0":0.472,"Eg_PBE0":0.0,"IsGap":0,"e":-91.743,"e_rel":0.0},{"full_name":"Zr4C3O2H2_ABC_HMX","name":"Zr4C3O2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.317,"d":12.712,"VBM_PBE":0.58,"CBM_PBE":0.58,"Eg_PBE":0.0,"VBM_PBE0":0.543,"CBM_PBE0":0.543,"Eg_PBE0":0.0,"IsGap":0,"e":-91.531,"e_rel":0.212},{"full_name":"Zr4C3O2H2_ABC_HX","name":"Zr4C3O2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.301,"d":12.833,"VBM_PBE":0.784,"CBM_PBE":0.784,"Eg_PBE":0.0,"VBM_PBE0":0.94,"CBM_PBE0":0.94,"Eg_PBE0":0.0,"IsGap":0,"e":-91.353,"e_rel":0.39},{"full_name":"Zr4C3O2H2_ABA_H","name":"Zr4C3O2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.304,"d":13.247,"VBM_PBE":0.514,"CBM_PBE":0.514,"Eg_PBE":0.0,"VBM_PBE0":0.451,"CBM_PBE0":0.451,"Eg_PBE0":0.0,"IsGap":0,"e":-87.858,"e_rel":3.885},{"full_name":"Zr4C3O2H2_ABA_HMX","name":"Zr4C3O2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.282,"d":13.368,"VBM_PBE":0.654,"CBM_PBE":0.654,"Eg_PBE":0.0,"VBM_PBE0":0.733,"CBM_PBE0":0.733,"Eg_PBE0":0.0,"IsGap":0,"e":-87.67,"e_rel":4.073},{"full_name":"Zr4C3O2H2_ABA_HX","name":"Zr4C3O2H2","n":3,"M_label":"Zr","X_label":"C","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.265,"d":13.463,"VBM_PBE":0.813,"CBM_PBE":0.813,"Eg_PBE":0.0,"VBM_PBE0":0.938,"CBM_PBE0":0.938,"Eg_PBE0":0.0,"IsGap":0,"e":-87.52,"e_rel":4.223},{"full_name":"Cr4N3O2H2_ABC_HM","name":"Cr4N3O2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.95,"d":11.41,"VBM_PBE":0.95,"CBM_PBE":0.95,"Eg_PBE":0.0,"VBM_PBE0":0.791,"CBM_PBE0":0.791,"Eg_PBE0":0.0,"IsGap":0,"e":-87.646,"e_rel":0.0},{"full_name":"Cr4N3O2H2_ABC_HMX","name":"Cr4N3O2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.895,"d":11.642,"VBM_PBE":1.087,"CBM_PBE":1.087,"Eg_PBE":0.0,"VBM_PBE0":0.891,"CBM_PBE0":0.891,"Eg_PBE0":0.0,"IsGap":0,"e":-87.008,"e_rel":0.638},{"full_name":"Cr4N3O2H2_ABC_HX","name":"Cr4N3O2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.857,"d":11.872,"VBM_PBE":0.986,"CBM_PBE":0.986,"Eg_PBE":0.0,"VBM_PBE0":1.344,"CBM_PBE0":1.344,"Eg_PBE0":0.0,"IsGap":0,"e":-86.457,"e_rel":1.189},{"full_name":"Cr4N3O2H2_ABA_H","name":"Cr4N3O2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.692,"d":12.224,"VBM_PBE":1.21,"CBM_PBE":1.21,"Eg_PBE":0.0,"VBM_PBE0":1.618,"CBM_PBE0":1.618,"Eg_PBE0":0.0,"IsGap":0,"e":-87.55,"e_rel":0.096},{"full_name":"Cr4N3O2H2_ABA_HMX","name":"Cr4N3O2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.693,"d":12.273,"VBM_PBE":1.085,"CBM_PBE":1.085,"Eg_PBE":0.0,"VBM_PBE0":1.402,"CBM_PBE0":1.402,"Eg_PBE0":0.0,"IsGap":0,"e":-87.361,"e_rel":0.284},{"full_name":"Cr4N3O2H2_ABA_HX","name":"Cr4N3O2H2","n":3,"M_label":"Cr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.688,"d":12.319,"VBM_PBE":1.2,"CBM_PBE":1.2,"Eg_PBE":0.0,"VBM_PBE0":1.488,"CBM_PBE0":1.774,"Eg_PBE0":0.286,"IsGap":1,"e":-87.17,"e_rel":0.476},{"full_name":"Hf4N3O2H2_ABC_HM","name":"Hf4N3O2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.177,"d":12.452,"VBM_PBE":0.682,"CBM_PBE":0.682,"Eg_PBE":0.0,"VBM_PBE0":0.831,"CBM_PBE0":0.831,"Eg_PBE0":0.0,"IsGap":0,"e":-99.217,"e_rel":0.0},{"full_name":"Hf4N3O2H2_ABC_HMX","name":"Hf4N3O2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.172,"d":12.483,"VBM_PBE":0.703,"CBM_PBE":0.703,"Eg_PBE":0.0,"VBM_PBE0":0.884,"CBM_PBE0":0.884,"Eg_PBE0":0.0,"IsGap":0,"e":-99.369,"e_rel":-0.151},{"full_name":"Hf4N3O2H2_ABC_HX","name":"Hf4N3O2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.152,"d":12.617,"VBM_PBE":0.782,"CBM_PBE":0.782,"Eg_PBE":0.0,"VBM_PBE0":0.985,"CBM_PBE0":0.985,"Eg_PBE0":0.0,"IsGap":0,"e":-99.511,"e_rel":-0.294},{"full_name":"Hf4N3O2H2_ABA_H","name":"Hf4N3O2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.065,"d":13.491,"VBM_PBE":0.512,"CBM_PBE":0.512,"Eg_PBE":0.0,"VBM_PBE0":0.354,"CBM_PBE0":0.354,"Eg_PBE0":0.0,"IsGap":0,"e":-96.712,"e_rel":2.505},{"full_name":"Hf4N3O2H2_ABA_HMX","name":"Hf4N3O2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.072,"d":13.46,"VBM_PBE":0.647,"CBM_PBE":0.647,"Eg_PBE":0.0,"VBM_PBE0":0.699,"CBM_PBE0":0.699,"Eg_PBE0":0.0,"IsGap":0,"e":-96.949,"e_rel":2.268},{"full_name":"Hf4N3O2H2_ABA_HX","name":"Hf4N3O2H2","n":3,"M_label":"Hf","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.074,"d":13.441,"VBM_PBE":0.747,"CBM_PBE":0.747,"Eg_PBE":0.0,"VBM_PBE0":0.861,"CBM_PBE0":0.861,"Eg_PBE0":0.0,"IsGap":0,"e":-97.174,"e_rel":2.043},{"full_name":"Mo4N3O2H2_ABC_HM","name":"Mo4N3O2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.821,"d":13.66,"VBM_PBE":1.799,"CBM_PBE":1.799,"Eg_PBE":0.0,"VBM_PBE0":2.332,"CBM_PBE0":2.332,"Eg_PBE0":0.0,"IsGap":0,"e":-89.495,"e_rel":0.0},{"full_name":"Mo4N3O2H2_ABC_HMX","name":"Mo4N3O2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.824,"d":13.734,"VBM_PBE":1.2,"CBM_PBE":1.2,"Eg_PBE":0.0,"VBM_PBE0":1.564,"CBM_PBE0":1.564,"Eg_PBE0":0.0,"IsGap":0,"e":-89.231,"e_rel":0.263},{"full_name":"Mo4N3O2H2_ABC_HX","name":"Mo4N3O2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.83,"d":13.75,"VBM_PBE":1.448,"CBM_PBE":1.448,"Eg_PBE":0.0,"VBM_PBE0":1.769,"CBM_PBE0":1.769,"Eg_PBE0":0.0,"IsGap":0,"e":-88.956,"e_rel":0.539},{"full_name":"Mo4N3O2H2_ABA_H","name":"Mo4N3O2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.864,"d":13.345,"VBM_PBE":1.733,"CBM_PBE":1.733,"Eg_PBE":0.0,"VBM_PBE0":2.05,"CBM_PBE0":2.05,"Eg_PBE0":0.0,"IsGap":0,"e":-91.075,"e_rel":-1.58},{"full_name":"Mo4N3O2H2_ABA_HMX","name":"Mo4N3O2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.868,"d":13.412,"VBM_PBE":1.698,"CBM_PBE":1.698,"Eg_PBE":0.0,"VBM_PBE0":2.015,"CBM_PBE0":2.015,"Eg_PBE0":0.0,"IsGap":0,"e":-90.683,"e_rel":-1.188},{"full_name":"Mo4N3O2H2_ABA_HX","name":"Mo4N3O2H2","n":3,"M_label":"Mo","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.867,"d":13.49,"VBM_PBE":1.586,"CBM_PBE":1.586,"Eg_PBE":0.0,"VBM_PBE0":1.893,"CBM_PBE0":1.893,"Eg_PBE0":0.0,"IsGap":0,"e":-90.28,"e_rel":-0.785},{"full_name":"Nb4N3O2H2_ABC_HM","name":"Nb4N3O2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.208,"d":11.897,"VBM_PBE":0.898,"CBM_PBE":0.898,"Eg_PBE":0.0,"VBM_PBE0":1.132,"CBM_PBE0":1.132,"Eg_PBE0":0.0,"IsGap":0,"e":-92.832,"e_rel":0.0},{"full_name":"Nb4N3O2H2_ABC_HMX","name":"Nb4N3O2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.066,"d":12.672,"VBM_PBE":0.834,"CBM_PBE":0.834,"Eg_PBE":0.0,"VBM_PBE0":1.071,"CBM_PBE0":1.071,"Eg_PBE0":0.0,"IsGap":0,"e":-92.93,"e_rel":-0.098},{"full_name":"Nb4N3O2H2_ABC_HX","name":"Nb4N3O2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.026,"d":12.94,"VBM_PBE":0.705,"CBM_PBE":0.705,"Eg_PBE":0.0,"VBM_PBE0":0.847,"CBM_PBE0":0.847,"Eg_PBE0":0.0,"IsGap":0,"e":-93.046,"e_rel":-0.215},{"full_name":"Nb4N3O2H2_ABA_H","name":"Nb4N3O2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.94,"d":13.631,"VBM_PBE":0.854,"CBM_PBE":0.854,"Eg_PBE":0.0,"VBM_PBE0":1.106,"CBM_PBE0":1.106,"Eg_PBE0":0.0,"IsGap":0,"e":-93.738,"e_rel":-0.906},{"full_name":"Nb4N3O2H2_ABA_HMX","name":"Nb4N3O2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.954,"d":13.524,"VBM_PBE":0.718,"CBM_PBE":0.718,"Eg_PBE":0.0,"VBM_PBE0":1.052,"CBM_PBE0":1.052,"Eg_PBE0":0.0,"IsGap":0,"e":-93.923,"e_rel":-1.091},{"full_name":"Nb4N3O2H2_ABA_HX","name":"Nb4N3O2H2","n":3,"M_label":"Nb","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.968,"d":13.411,"VBM_PBE":0.653,"CBM_PBE":0.653,"Eg_PBE":0.0,"VBM_PBE0":0.887,"CBM_PBE0":0.887,"Eg_PBE0":0.0,"IsGap":0,"e":-94.081,"e_rel":-1.25},{"full_name":"Sc4N3O2H2_ABC_HM","name":"Sc4N3O2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.187,"d":12.1,"VBM_PBE":0.733,"CBM_PBE":0.733,"Eg_PBE":0.0,"VBM_PBE0":0.758,"CBM_PBE0":0.758,"Eg_PBE0":0.0,"IsGap":0,"e":-87.838,"e_rel":0.0},{"full_name":"Sc4N3O2H2_ABC_HMX","name":"Sc4N3O2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.171,"d":12.245,"VBM_PBE":0.822,"CBM_PBE":0.822,"Eg_PBE":0.0,"VBM_PBE0":0.833,"CBM_PBE0":0.833,"Eg_PBE0":0.0,"IsGap":0,"e":-87.47,"e_rel":0.369},{"full_name":"Sc4N3O2H2_ABC_HX","name":"Sc4N3O2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.156,"d":12.37,"VBM_PBE":0.941,"CBM_PBE":0.941,"Eg_PBE":0.0,"VBM_PBE0":0.971,"CBM_PBE0":0.971,"Eg_PBE0":0.0,"IsGap":0,"e":-87.099,"e_rel":0.739},{"full_name":"Sc4N3O2H2_ABA_H","name":"Sc4N3O2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.143,"d":12.723,"VBM_PBE":0.73,"CBM_PBE":0.73,"Eg_PBE":0.0,"VBM_PBE0":0.689,"CBM_PBE0":0.689,"Eg_PBE0":0.0,"IsGap":0,"e":-85.006,"e_rel":2.832},{"full_name":"Sc4N3O2H2_ABA_HMX","name":"Sc4N3O2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.126,"d":12.837,"VBM_PBE":0.826,"CBM_PBE":0.826,"Eg_PBE":0.0,"VBM_PBE0":0.778,"CBM_PBE0":0.778,"Eg_PBE0":0.0,"IsGap":0,"e":-84.66,"e_rel":3.179},{"full_name":"Sc4N3O2H2_ABA_HX","name":"Sc4N3O2H2","n":3,"M_label":"Sc","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.108,"d":12.94,"VBM_PBE":0.959,"CBM_PBE":0.959,"Eg_PBE":0.0,"VBM_PBE0":0.923,"CBM_PBE0":0.923,"Eg_PBE0":0.0,"IsGap":0,"e":-84.32,"e_rel":3.519},{"full_name":"Ta4N3O2H2_ABC_HM","name":"Ta4N3O2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.038,"d":12.673,"VBM_PBE":1.307,"CBM_PBE":1.307,"Eg_PBE":0.0,"VBM_PBE0":1.425,"CBM_PBE0":1.425,"Eg_PBE0":0.0,"IsGap":0,"e":-99.195,"e_rel":0.0},{"full_name":"Ta4N3O2H2_ABC_HMX","name":"Ta4N3O2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.004,"d":12.908,"VBM_PBE":1.034,"CBM_PBE":1.034,"Eg_PBE":0.0,"VBM_PBE0":1.309,"CBM_PBE0":1.309,"Eg_PBE0":0.0,"IsGap":0,"e":-99.456,"e_rel":-0.261},{"full_name":"Ta4N3O2H2_ABC_HX","name":"Ta4N3O2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.963,"d":13.217,"VBM_PBE":1.016,"CBM_PBE":1.016,"Eg_PBE":0.0,"VBM_PBE0":1.194,"CBM_PBE0":1.194,"Eg_PBE0":0.0,"IsGap":0,"e":-99.722,"e_rel":-0.527},{"full_name":"Ta4N3O2H2_ABA_H","name":"Ta4N3O2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.914,"d":13.671,"VBM_PBE":0.859,"CBM_PBE":0.859,"Eg_PBE":0.0,"VBM_PBE0":1.097,"CBM_PBE0":1.097,"Eg_PBE0":0.0,"IsGap":0,"e":-100.775,"e_rel":-1.58},{"full_name":"Ta4N3O2H2_ABA_HMX","name":"Ta4N3O2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.928,"d":13.558,"VBM_PBE":0.79,"CBM_PBE":0.79,"Eg_PBE":0.0,"VBM_PBE0":0.925,"CBM_PBE0":0.925,"Eg_PBE0":0.0,"IsGap":0,"e":-101.054,"e_rel":-1.859},{"full_name":"Ta4N3O2H2_ABA_HX","name":"Ta4N3O2H2","n":3,"M_label":"Ta","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.943,"d":13.438,"VBM_PBE":0.642,"CBM_PBE":0.642,"Eg_PBE":0.0,"VBM_PBE0":1.004,"CBM_PBE0":1.004,"Eg_PBE0":0.0,"IsGap":0,"e":-101.288,"e_rel":-2.093},{"full_name":"Ti4N3O2H2_ABC_HM","name":"Ti4N3O2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.995,"d":11.714,"VBM_PBE":1.118,"CBM_PBE":1.118,"Eg_PBE":0.0,"VBM_PBE0":1.18,"CBM_PBE0":1.18,"Eg_PBE0":0.0,"IsGap":0,"e":-91.243,"e_rel":0.0},{"full_name":"Ti4N3O2H2_ABC_HMX","name":"Ti4N3O2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.98,"d":11.795,"VBM_PBE":1.094,"CBM_PBE":1.094,"Eg_PBE":0.0,"VBM_PBE0":1.333,"CBM_PBE0":1.333,"Eg_PBE0":0.0,"IsGap":0,"e":-91.19,"e_rel":0.053},{"full_name":"Ti4N3O2H2_ABC_HX","name":"Ti4N3O2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.953,"d":11.959,"VBM_PBE":1.133,"CBM_PBE":1.133,"Eg_PBE":0.0,"VBM_PBE0":1.441,"CBM_PBE0":1.441,"Eg_PBE0":0.0,"IsGap":0,"e":-91.218,"e_rel":0.025},{"full_name":"Ti4N3O2H2_ABA_H","name":"Ti4N3O2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.911,"d":12.544,"VBM_PBE":0.769,"CBM_PBE":0.769,"Eg_PBE":0.0,"VBM_PBE0":1.075,"CBM_PBE0":1.075,"Eg_PBE0":0.0,"IsGap":0,"e":-89.147,"e_rel":2.096},{"full_name":"Ti4N3O2H2_ABA_HMX","name":"Ti4N3O2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.903,"d":12.563,"VBM_PBE":1.113,"CBM_PBE":1.113,"Eg_PBE":0.0,"VBM_PBE0":1.219,"CBM_PBE0":1.219,"Eg_PBE0":0.0,"IsGap":0,"e":-89.257,"e_rel":1.986},{"full_name":"Ti4N3O2H2_ABA_HX","name":"Ti4N3O2H2","n":3,"M_label":"Ti","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.9,"d":12.578,"VBM_PBE":1.037,"CBM_PBE":1.037,"Eg_PBE":0.0,"VBM_PBE0":1.455,"CBM_PBE0":1.455,"Eg_PBE0":0.0,"IsGap":0,"e":-89.346,"e_rel":1.897},{"full_name":"V4N3O2H2_ABC_HM","name":"V4N3O2H2","n":3,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.945,"d":11.275,"VBM_PBE":0.955,"CBM_PBE":0.955,"Eg_PBE":0.0,"VBM_PBE0":1.38,"CBM_PBE0":1.38,"Eg_PBE0":0.0,"IsGap":0,"e":-89.983,"e_rel":0.0},{"full_name":"V4N3O2H2_ABC_HMX","name":"V4N3O2H2","n":3,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.867,"d":11.684,"VBM_PBE":0.917,"CBM_PBE":0.917,"Eg_PBE":0.0,"VBM_PBE0":1.02,"CBM_PBE0":1.02,"Eg_PBE0":0.0,"IsGap":0,"e":-89.884,"e_rel":0.099},{"full_name":"V4N3O2H2_ABC_HX","name":"V4N3O2H2","n":3,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.846,"d":11.789,"VBM_PBE":0.808,"CBM_PBE":0.808,"Eg_PBE":0.0,"VBM_PBE0":1.024,"CBM_PBE0":1.024,"Eg_PBE0":0.0,"IsGap":0,"e":-89.987,"e_rel":-0.004},{"full_name":"V4N3O2H2_ABA_H","name":"V4N3O2H2","n":3,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.738,"d":12.483,"VBM_PBE":0.94,"CBM_PBE":0.94,"Eg_PBE":0.0,"VBM_PBE0":0.839,"CBM_PBE0":0.839,"Eg_PBE0":0.0,"IsGap":0,"e":-90.464,"e_rel":-0.481},{"full_name":"V4N3O2H2_ABA_HMX","name":"V4N3O2H2","n":3,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.741,"d":12.448,"VBM_PBE":0.672,"CBM_PBE":0.672,"Eg_PBE":0.0,"VBM_PBE0":0.996,"CBM_PBE0":0.996,"Eg_PBE0":0.0,"IsGap":0,"e":-90.713,"e_rel":-0.73},{"full_name":"V4N3O2H2_ABA_HX","name":"V4N3O2H2","n":3,"M_label":"V","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.744,"d":12.395,"VBM_PBE":0.678,"CBM_PBE":0.678,"Eg_PBE":0.0,"VBM_PBE0":0.921,"CBM_PBE0":0.921,"Eg_PBE0":0.0,"IsGap":0,"e":-90.952,"e_rel":-0.969},{"full_name":"W4N3O2H2_ABC_HM","name":"W4N3O2H2","n":3,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":2.806,"d":13.927,"VBM_PBE":1.603,"CBM_PBE":1.603,"Eg_PBE":0.0,"VBM_PBE0":1.71,"CBM_PBE0":1.71,"Eg_PBE0":0.0,"IsGap":0,"e":-96.145,"e_rel":0.0},{"full_name":"W4N3O2H2_ABC_HMX","name":"W4N3O2H2","n":3,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":2.811,"d":14.003,"VBM_PBE":1.218,"CBM_PBE":1.218,"Eg_PBE":0.0,"VBM_PBE0":1.45,"CBM_PBE0":1.45,"Eg_PBE0":0.0,"IsGap":0,"e":-95.899,"e_rel":0.246},{"full_name":"W4N3O2H2_ABC_HX","name":"W4N3O2H2","n":3,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":2.812,"d":14.068,"VBM_PBE":0.992,"CBM_PBE":0.992,"Eg_PBE":0.0,"VBM_PBE0":1.132,"CBM_PBE0":1.132,"Eg_PBE0":0.0,"IsGap":0,"e":-95.605,"e_rel":0.539},{"full_name":"W4N3O2H2_ABA_H","name":"W4N3O2H2","n":3,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":2.857,"d":13.546,"VBM_PBE":1.385,"CBM_PBE":1.385,"Eg_PBE":0.0,"VBM_PBE0":1.54,"CBM_PBE0":1.54,"Eg_PBE0":0.0,"IsGap":0,"e":-97.699,"e_rel":-1.554},{"full_name":"W4N3O2H2_ABA_HMX","name":"W4N3O2H2","n":3,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":2.85,"d":13.687,"VBM_PBE":1.444,"CBM_PBE":1.444,"Eg_PBE":0.0,"VBM_PBE0":1.72,"CBM_PBE0":1.72,"Eg_PBE0":0.0,"IsGap":0,"e":-97.278,"e_rel":-1.133},{"full_name":"W4N3O2H2_ABA_HX","name":"W4N3O2H2","n":3,"M_label":"W","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":2.851,"d":13.755,"VBM_PBE":1.375,"CBM_PBE":1.375,"Eg_PBE":0.0,"VBM_PBE0":1.754,"CBM_PBE0":1.754,"Eg_PBE0":0.0,"IsGap":0,"e":-96.854,"e_rel":-0.709},{"full_name":"Y4N3O2H2_ABC_HM","name":"Y4N3O2H2","n":3,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.466,"d":12.947,"VBM_PBE":0.562,"CBM_PBE":0.562,"Eg_PBE":0.0,"VBM_PBE0":0.582,"CBM_PBE0":0.582,"Eg_PBE0":0.0,"IsGap":0,"e":-86.974,"e_rel":0.0},{"full_name":"Y4N3O2H2_ABC_HMX","name":"Y4N3O2H2","n":3,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.447,"d":13.084,"VBM_PBE":0.645,"CBM_PBE":0.645,"Eg_PBE":0.0,"VBM_PBE0":0.71,"CBM_PBE0":0.71,"Eg_PBE0":0.0,"IsGap":0,"e":-86.669,"e_rel":0.305},{"full_name":"Y4N3O2H2_ABC_HX","name":"Y4N3O2H2","n":3,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.427,"d":13.223,"VBM_PBE":0.737,"CBM_PBE":0.737,"Eg_PBE":0.0,"VBM_PBE0":0.81,"CBM_PBE0":0.81,"Eg_PBE0":0.0,"IsGap":0,"e":-86.37,"e_rel":0.603},{"full_name":"Y4N3O2H2_ABA_H","name":"Y4N3O2H2","n":3,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.403,"d":13.613,"VBM_PBE":0.655,"CBM_PBE":0.655,"Eg_PBE":0.0,"VBM_PBE0":0.662,"CBM_PBE0":0.662,"Eg_PBE0":0.0,"IsGap":0,"e":-84.154,"e_rel":2.819},{"full_name":"Y4N3O2H2_ABA_HMX","name":"Y4N3O2H2","n":3,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.384,"d":13.716,"VBM_PBE":0.687,"CBM_PBE":0.687,"Eg_PBE":0.0,"VBM_PBE0":0.509,"CBM_PBE0":0.509,"Eg_PBE0":0.0,"IsGap":0,"e":-83.906,"e_rel":3.068},{"full_name":"Y4N3O2H2_ABA_HX","name":"Y4N3O2H2","n":3,"M_label":"Y","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.361,"d":13.813,"VBM_PBE":0.774,"CBM_PBE":0.774,"Eg_PBE":0.0,"VBM_PBE0":0.828,"CBM_PBE0":0.828,"Eg_PBE0":0.0,"IsGap":0,"e":-83.666,"e_rel":3.308},{"full_name":"Zr4N3O2H2_ABC_HM","name":"Zr4N3O2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HM","a":3.233,"d":12.638,"VBM_PBE":0.786,"CBM_PBE":0.786,"Eg_PBE":0.0,"VBM_PBE0":0.882,"CBM_PBE0":0.882,"Eg_PBE0":0.0,"IsGap":0,"e":-93.432,"e_rel":0.0},{"full_name":"Zr4N3O2H2_ABC_HMX","name":"Zr4N3O2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HMX","a":3.223,"d":12.694,"VBM_PBE":0.684,"CBM_PBE":0.684,"Eg_PBE":0.0,"VBM_PBE0":0.838,"CBM_PBE0":0.838,"Eg_PBE0":0.0,"IsGap":0,"e":-93.513,"e_rel":-0.081},{"full_name":"Zr4N3O2H2_ABC_HX","name":"Zr4N3O2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABC","hollow_label":"HX","a":3.207,"d":12.79,"VBM_PBE":0.774,"CBM_PBE":0.774,"Eg_PBE":0.0,"VBM_PBE0":0.871,"CBM_PBE0":0.871,"Eg_PBE0":0.0,"IsGap":0,"e":-93.627,"e_rel":-0.196},{"full_name":"Zr4N3O2H2_ABA_H","name":"Zr4N3O2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"H","a":3.124,"d":13.62,"VBM_PBE":0.567,"CBM_PBE":0.567,"Eg_PBE":0.0,"VBM_PBE0":0.63,"CBM_PBE0":0.63,"Eg_PBE0":0.0,"IsGap":0,"e":-91.019,"e_rel":2.413},{"full_name":"Zr4N3O2H2_ABA_HMX","name":"Zr4N3O2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HMX","a":3.133,"d":13.566,"VBM_PBE":0.735,"CBM_PBE":0.735,"Eg_PBE":0.0,"VBM_PBE0":0.79,"CBM_PBE0":0.79,"Eg_PBE0":0.0,"IsGap":0,"e":-91.214,"e_rel":2.217},{"full_name":"Zr4N3O2H2_ABA_HX","name":"Zr4N3O2H2","n":3,"M_label":"Zr","X_label":"N","T_label":"OH","stack_label":"ABA","hollow_label":"HX","a":3.133,"d":13.547,"VBM_PBE":0.92,"CBM_PBE":0.92,"Eg_PBE":0.0,"VBM_PBE0":0.907,"CBM_PBE0":0.907,"Eg_PBE0":0.0,"IsGap":0,"e":-91.383,"e_rel":2.048},{"full_name":"Cr4C3S2_ABC_HM","name":"Cr4C3S2","n":3,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.953,"d":9.981,"VBM_PBE":-0.841,"CBM_PBE":-0.841,"Eg_PBE":0.0,"VBM_PBE0":-1.37,"CBM_PBE0":-1.37,"Eg_PBE0":0.0,"IsGap":0,"e":-75.06,"e_rel":0.0},{"full_name":"Cr4C3S2_ABC_HMX","name":"Cr4C3S2","n":3,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.93,"d":10.068,"VBM_PBE":-0.765,"CBM_PBE":-0.765,"Eg_PBE":0.0,"VBM_PBE0":-1.137,"CBM_PBE0":-1.137,"Eg_PBE0":0.0,"IsGap":0,"e":-75.341,"e_rel":-0.281},{"full_name":"Cr4C3S2_ABC_HX","name":"Cr4C3S2","n":3,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.922,"d":10.14,"VBM_PBE":-0.692,"CBM_PBE":-0.692,"Eg_PBE":0.0,"VBM_PBE0":-1.38,"CBM_PBE0":-1.38,"Eg_PBE0":0.0,"IsGap":0,"e":-75.592,"e_rel":-0.532},{"full_name":"Cr4C3S2_ABA_H","name":"Cr4C3S2","n":3,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.791,"d":10.914,"VBM_PBE":-0.153,"CBM_PBE":-0.153,"Eg_PBE":0.0,"VBM_PBE0":-0.341,"CBM_PBE0":-0.341,"Eg_PBE0":0.0,"IsGap":0,"e":-75.387,"e_rel":-0.327},{"full_name":"Cr4C3S2_ABA_HMX","name":"Cr4C3S2","n":3,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.794,"d":10.874,"VBM_PBE":-0.265,"CBM_PBE":-0.265,"Eg_PBE":0.0,"VBM_PBE0":-0.391,"CBM_PBE0":-0.391,"Eg_PBE0":0.0,"IsGap":0,"e":-75.665,"e_rel":-0.605},{"full_name":"Cr4C3S2_ABA_HX","name":"Cr4C3S2","n":3,"M_label":"Cr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.794,"d":10.848,"VBM_PBE":-0.396,"CBM_PBE":-0.396,"Eg_PBE":0.0,"VBM_PBE0":-0.453,"CBM_PBE0":-0.453,"Eg_PBE0":0.0,"IsGap":0,"e":-75.918,"e_rel":-0.858},{"full_name":"Hf4C3S2_ABC_HM","name":"Hf4C3S2","n":3,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.349,"d":11.193,"VBM_PBE":-2.146,"CBM_PBE":-2.146,"Eg_PBE":0.0,"VBM_PBE0":-2.606,"CBM_PBE0":-2.606,"Eg_PBE0":0.0,"IsGap":0,"e":-85.563,"e_rel":0.0},{"full_name":"Hf4C3S2_ABC_HMX","name":"Hf4C3S2","n":3,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.351,"d":11.219,"VBM_PBE":-2.132,"CBM_PBE":-2.132,"Eg_PBE":0.0,"VBM_PBE0":-2.445,"CBM_PBE0":-2.445,"Eg_PBE0":0.0,"IsGap":0,"e":-85.07,"e_rel":0.493},{"full_name":"Hf4C3S2_ABC_HX","name":"Hf4C3S2","n":3,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.345,"d":11.261,"VBM_PBE":-2.147,"CBM_PBE":-2.147,"Eg_PBE":0.0,"VBM_PBE0":-2.421,"CBM_PBE0":-2.421,"Eg_PBE0":0.0,"IsGap":0,"e":-84.575,"e_rel":0.988},{"full_name":"Hf4C3S2_ABA_H","name":"Hf4C3S2","n":3,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.34,"d":11.806,"VBM_PBE":-1.823,"CBM_PBE":-1.823,"Eg_PBE":0.0,"VBM_PBE0":-2.158,"CBM_PBE0":-2.158,"Eg_PBE0":0.0,"IsGap":0,"e":-81.045,"e_rel":4.517},{"full_name":"Hf4C3S2_ABA_HMX","name":"Hf4C3S2","n":3,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.31,"d":11.993,"VBM_PBE":-1.859,"CBM_PBE":-1.859,"Eg_PBE":0.0,"VBM_PBE0":-2.138,"CBM_PBE0":-2.138,"Eg_PBE0":0.0,"IsGap":0,"e":-80.587,"e_rel":4.975},{"full_name":"Hf4C3S2_ABA_HX","name":"Hf4C3S2","n":3,"M_label":"Hf","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.318,"d":11.939,"VBM_PBE":-1.751,"CBM_PBE":-1.751,"Eg_PBE":0.0,"VBM_PBE0":-1.937,"CBM_PBE0":-1.937,"Eg_PBE0":0.0,"IsGap":0,"e":-80.075,"e_rel":5.487},{"full_name":"Mo4C3S2_ABC_HM","name":"Mo4C3S2","n":3,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.137,"d":10.677,"VBM_PBE":-0.184,"CBM_PBE":-0.184,"Eg_PBE":0.0,"VBM_PBE0":-0.299,"CBM_PBE0":-0.299,"Eg_PBE0":0.0,"IsGap":0,"e":-79.934,"e_rel":0.0},{"full_name":"Mo4C3S2_ABC_HMX","name":"Mo4C3S2","n":3,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.113,"d":10.803,"VBM_PBE":-0.186,"CBM_PBE":-0.186,"Eg_PBE":0.0,"VBM_PBE0":-0.268,"CBM_PBE0":-0.268,"Eg_PBE0":0.0,"IsGap":0,"e":-80.504,"e_rel":-0.57},{"full_name":"Mo4C3S2_ABC_HX","name":"Mo4C3S2","n":3,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.101,"d":10.859,"VBM_PBE":-0.38,"CBM_PBE":-0.38,"Eg_PBE":0.0,"VBM_PBE0":-0.542,"CBM_PBE0":-0.542,"Eg_PBE0":0.0,"IsGap":0,"e":-81.026,"e_rel":-1.093},{"full_name":"Mo4C3S2_ABA_H","name":"Mo4C3S2","n":3,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.982,"d":11.81,"VBM_PBE":-0.088,"CBM_PBE":-0.088,"Eg_PBE":0.0,"VBM_PBE0":-0.221,"CBM_PBE0":-0.221,"Eg_PBE0":0.0,"IsGap":0,"e":-81.029,"e_rel":-1.096},{"full_name":"Mo4C3S2_ABA_HMX","name":"Mo4C3S2","n":3,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.988,"d":11.739,"VBM_PBE":-0.159,"CBM_PBE":-0.159,"Eg_PBE":0.0,"VBM_PBE0":-0.341,"CBM_PBE0":-0.341,"Eg_PBE0":0.0,"IsGap":0,"e":-81.517,"e_rel":-1.583},{"full_name":"Mo4C3S2_ABA_HX","name":"Mo4C3S2","n":3,"M_label":"Mo","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.991,"d":11.677,"VBM_PBE":-0.269,"CBM_PBE":-0.269,"Eg_PBE":0.0,"VBM_PBE0":-0.357,"CBM_PBE0":-0.357,"Eg_PBE0":0.0,"IsGap":0,"e":-82.025,"e_rel":-2.091},{"full_name":"Nb4C3S2_ABC_HM","name":"Nb4C3S2","n":3,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.23,"d":10.954,"VBM_PBE":-1.123,"CBM_PBE":-1.123,"Eg_PBE":0.0,"VBM_PBE0":-1.24,"CBM_PBE0":-1.24,"Eg_PBE0":0.0,"IsGap":0,"e":-82.341,"e_rel":0.0},{"full_name":"Nb4C3S2_ABC_HMX","name":"Nb4C3S2","n":3,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.219,"d":11.018,"VBM_PBE":-1.399,"CBM_PBE":-1.399,"Eg_PBE":0.0,"VBM_PBE0":-1.453,"CBM_PBE0":-1.453,"Eg_PBE0":0.0,"IsGap":0,"e":-82.325,"e_rel":0.016},{"full_name":"Nb4C3S2_ABC_HX","name":"Nb4C3S2","n":3,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.217,"d":11.013,"VBM_PBE":-1.552,"CBM_PBE":-1.552,"Eg_PBE":0.0,"VBM_PBE0":-2.078,"CBM_PBE0":-1.666,"Eg_PBE0":0.412,"IsGap":1,"e":-82.346,"e_rel":-0.005},{"full_name":"Nb4C3S2_ABA_H","name":"Nb4C3S2","n":3,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.155,"d":11.829,"VBM_PBE":-0.969,"CBM_PBE":-0.969,"Eg_PBE":0.0,"VBM_PBE0":-1.012,"CBM_PBE0":-1.012,"Eg_PBE0":0.0,"IsGap":0,"e":-79.497,"e_rel":2.844},{"full_name":"Nb4C3S2_ABA_HMX","name":"Nb4C3S2","n":3,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.147,"d":11.864,"VBM_PBE":-1.29,"CBM_PBE":-1.29,"Eg_PBE":0.0,"VBM_PBE0":-1.467,"CBM_PBE0":-1.467,"Eg_PBE0":0.0,"IsGap":0,"e":-79.444,"e_rel":2.897},{"full_name":"Nb4C3S2_ABA_HX","name":"Nb4C3S2","n":3,"M_label":"Nb","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.137,"d":11.913,"VBM_PBE":-1.586,"CBM_PBE":-1.586,"Eg_PBE":0.0,"VBM_PBE0":-1.982,"CBM_PBE0":-1.982,"Eg_PBE0":0.0,"IsGap":0,"e":-79.387,"e_rel":2.954},{"full_name":"Sc4C3S2_ABC_HM","name":"Sc4C3S2","n":3,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.429,"d":10.893,"VBM_PBE":-3.051,"CBM_PBE":-3.051,"Eg_PBE":0.0,"VBM_PBE0":-3.575,"CBM_PBE0":-3.575,"Eg_PBE0":0.0,"IsGap":0,"e":-65.431,"e_rel":0.0},{"full_name":"Sc4C3S2_ABC_HMX","name":"Sc4C3S2","n":3,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.577,"d":10.003,"VBM_PBE":-2.432,"CBM_PBE":-2.432,"Eg_PBE":0.0,"VBM_PBE0":-2.895,"CBM_PBE0":-2.895,"Eg_PBE0":0.0,"IsGap":0,"e":-65.728,"e_rel":-0.296},{"full_name":"Sc4C3S2_ABC_HX","name":"Sc4C3S2","n":3,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.655,"d":9.44,"VBM_PBE":-1.418,"CBM_PBE":-1.208,"Eg_PBE":0.21,"VBM_PBE0":-2.162,"CBM_PBE0":-0.548,"Eg_PBE0":1.614,"IsGap":1,"e":-66.556,"e_rel":-1.125},{"full_name":"Sc4C3S2_ABA_H","name":"Sc4C3S2","n":3,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.412,"d":11.48,"VBM_PBE":-2.832,"CBM_PBE":-2.832,"Eg_PBE":0.0,"VBM_PBE0":-3.37,"CBM_PBE0":-3.37,"Eg_PBE0":0.0,"IsGap":0,"e":-63.385,"e_rel":2.047},{"full_name":"Sc4C3S2_ABA_HMX","name":"Sc4C3S2","n":3,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.596,"d":11.712,"VBM_PBE":-2.916,"CBM_PBE":-2.916,"Eg_PBE":0.0,"VBM_PBE0":-3.386,"CBM_PBE0":-3.386,"Eg_PBE0":0.0,"IsGap":0,"e":-64.165,"e_rel":1.266},{"full_name":"Sc4C3S2_ABA_HX","name":"Sc4C3S2","n":3,"M_label":"Sc","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.54,"d":10.68,"VBM_PBE":-2.131,"CBM_PBE":-2.131,"Eg_PBE":0.0,"VBM_PBE0":-3.023,"CBM_PBE0":-1.77,"Eg_PBE0":1.253,"IsGap":1,"e":-63.176,"e_rel":2.255},{"full_name":"Ta4C3S2_ABC_HM","name":"Ta4C3S2","n":3,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.223,"d":10.841,"VBM_PBE":-0.754,"CBM_PBE":-0.754,"Eg_PBE":0.0,"VBM_PBE0":-0.889,"CBM_PBE0":-0.889,"Eg_PBE0":0.0,"IsGap":0,"e":-90.164,"e_rel":0.0},{"full_name":"Ta4C3S2_ABC_HMX","name":"Ta4C3S2","n":3,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.208,"d":10.925,"VBM_PBE":-1.005,"CBM_PBE":-1.005,"Eg_PBE":0.0,"VBM_PBE0":-1.082,"CBM_PBE0":-1.082,"Eg_PBE0":0.0,"IsGap":0,"e":-90.193,"e_rel":-0.029},{"full_name":"Ta4C3S2_ABC_HX","name":"Ta4C3S2","n":3,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.202,"d":10.954,"VBM_PBE":-1.344,"CBM_PBE":-1.344,"Eg_PBE":0.0,"VBM_PBE0":-1.686,"CBM_PBE0":-1.138,"Eg_PBE0":0.548,"IsGap":1,"e":-90.222,"e_rel":-0.058},{"full_name":"Ta4C3S2_ABA_H","name":"Ta4C3S2","n":3,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.142,"d":11.775,"VBM_PBE":-0.612,"CBM_PBE":-0.612,"Eg_PBE":0.0,"VBM_PBE0":-0.703,"CBM_PBE0":-0.703,"Eg_PBE0":0.0,"IsGap":0,"e":-87.335,"e_rel":2.829},{"full_name":"Ta4C3S2_ABA_HMX","name":"Ta4C3S2","n":3,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.133,"d":11.833,"VBM_PBE":-0.983,"CBM_PBE":-0.983,"Eg_PBE":0.0,"VBM_PBE0":-1.196,"CBM_PBE0":-1.196,"Eg_PBE0":0.0,"IsGap":0,"e":-87.215,"e_rel":2.949},{"full_name":"Ta4C3S2_ABA_HX","name":"Ta4C3S2","n":3,"M_label":"Ta","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.123,"d":11.878,"VBM_PBE":-1.374,"CBM_PBE":-1.374,"Eg_PBE":0.0,"VBM_PBE0":-1.778,"CBM_PBE0":-1.778,"Eg_PBE0":0.0,"IsGap":0,"e":-87.115,"e_rel":3.049},{"full_name":"Ti4C3S2_ABC_HM","name":"Ti4C3S2","n":3,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.123,"d":10.591,"VBM_PBE":-1.767,"CBM_PBE":-1.767,"Eg_PBE":0.0,"VBM_PBE0":-2.067,"CBM_PBE0":-2.067,"Eg_PBE0":0.0,"IsGap":0,"e":-75.879,"e_rel":0.0},{"full_name":"Ti4C3S2_ABC_HMX","name":"Ti4C3S2","n":3,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.122,"d":10.615,"VBM_PBE":-1.875,"CBM_PBE":-1.875,"Eg_PBE":0.0,"VBM_PBE0":-2.118,"CBM_PBE0":-2.118,"Eg_PBE0":0.0,"IsGap":0,"e":-75.388,"e_rel":0.491},{"full_name":"Ti4C3S2_ABC_HX","name":"Ti4C3S2","n":3,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.139,"d":10.55,"VBM_PBE":-1.959,"CBM_PBE":-1.959,"Eg_PBE":0.0,"VBM_PBE0":-2.154,"CBM_PBE0":-2.154,"Eg_PBE0":0.0,"IsGap":0,"e":-74.904,"e_rel":0.975},{"full_name":"Ti4C3S2_ABA_H","name":"Ti4C3S2","n":3,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.092,"d":11.31,"VBM_PBE":-1.761,"CBM_PBE":-1.761,"Eg_PBE":0.0,"VBM_PBE0":-2.034,"CBM_PBE0":-2.034,"Eg_PBE0":0.0,"IsGap":0,"e":-71.942,"e_rel":3.937},{"full_name":"Ti4C3S2_ABA_HMX","name":"Ti4C3S2","n":3,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.105,"d":11.279,"VBM_PBE":-1.73,"CBM_PBE":-1.73,"Eg_PBE":0.0,"VBM_PBE0":-1.957,"CBM_PBE0":-1.957,"Eg_PBE0":0.0,"IsGap":0,"e":-71.452,"e_rel":4.426},{"full_name":"Ti4C3S2_ABA_HX","name":"Ti4C3S2","n":3,"M_label":"Ti","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.13,"d":11.166,"VBM_PBE":-1.592,"CBM_PBE":-1.592,"Eg_PBE":0.0,"VBM_PBE0":-1.722,"CBM_PBE0":-1.722,"Eg_PBE0":0.0,"IsGap":0,"e":-70.925,"e_rel":4.953},{"full_name":"V4C3S2_ABC_HM","name":"V4C3S2","n":3,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.988,"d":10.215,"VBM_PBE":-0.827,"CBM_PBE":-0.827,"Eg_PBE":0.0,"VBM_PBE0":-0.869,"CBM_PBE0":-0.869,"Eg_PBE0":0.0,"IsGap":0,"e":-77.495,"e_rel":0.0},{"full_name":"V4C3S2_ABC_HMX","name":"V4C3S2","n":3,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.983,"d":10.247,"VBM_PBE":-1.034,"CBM_PBE":-1.034,"Eg_PBE":0.0,"VBM_PBE0":-1.184,"CBM_PBE0":-1.184,"Eg_PBE0":0.0,"IsGap":0,"e":-77.36,"e_rel":0.135},{"full_name":"V4C3S2_ABC_HX","name":"V4C3S2","n":3,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.976,"d":10.289,"VBM_PBE":-1.222,"CBM_PBE":-1.222,"Eg_PBE":0.0,"VBM_PBE0":-1.433,"CBM_PBE0":-1.433,"Eg_PBE0":0.0,"IsGap":0,"e":-77.24,"e_rel":0.254},{"full_name":"V4C3S2_ABA_H","name":"V4C3S2","n":3,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.931,"d":10.963,"VBM_PBE":-0.69,"CBM_PBE":-0.69,"Eg_PBE":0.0,"VBM_PBE0":-1.146,"CBM_PBE0":-1.146,"Eg_PBE0":0.0,"IsGap":0,"e":-75.024,"e_rel":2.47},{"full_name":"V4C3S2_ABA_HMX","name":"V4C3S2","n":3,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.924,"d":11.021,"VBM_PBE":-0.931,"CBM_PBE":-0.931,"Eg_PBE":0.0,"VBM_PBE0":-0.86,"CBM_PBE0":-0.86,"Eg_PBE0":0.0,"IsGap":0,"e":-74.902,"e_rel":2.592},{"full_name":"V4C3S2_ABA_HX","name":"V4C3S2","n":3,"M_label":"V","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.919,"d":11.057,"VBM_PBE":-1.183,"CBM_PBE":-1.183,"Eg_PBE":0.0,"VBM_PBE0":-1.561,"CBM_PBE0":-1.561,"Eg_PBE0":0.0,"IsGap":0,"e":-74.781,"e_rel":2.714},{"full_name":"W4C3S2_ABC_HM","name":"W4C3S2","n":3,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.123,"d":10.819,"VBM_PBE":0.038,"CBM_PBE":0.038,"Eg_PBE":0.0,"VBM_PBE0":0.013,"CBM_PBE0":0.013,"Eg_PBE0":0.0,"IsGap":0,"e":-87.483,"e_rel":0.0},{"full_name":"W4C3S2_ABC_HMX","name":"W4C3S2","n":3,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.115,"d":10.853,"VBM_PBE":0.041,"CBM_PBE":0.041,"Eg_PBE":0.0,"VBM_PBE0":0.042,"CBM_PBE0":0.042,"Eg_PBE0":0.0,"IsGap":0,"e":-88.105,"e_rel":-0.622},{"full_name":"W4C3S2_ABC_HX","name":"W4C3S2","n":3,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.104,"d":10.914,"VBM_PBE":-0.056,"CBM_PBE":-0.056,"Eg_PBE":0.0,"VBM_PBE0":-0.129,"CBM_PBE0":-0.129,"Eg_PBE0":0.0,"IsGap":0,"e":-88.7,"e_rel":-1.218},{"full_name":"W4C3S2_ABA_H","name":"W4C3S2","n":3,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.986,"d":11.865,"VBM_PBE":-0.067,"CBM_PBE":-0.067,"Eg_PBE":0.0,"VBM_PBE0":-0.068,"CBM_PBE0":-0.068,"Eg_PBE0":0.0,"IsGap":0,"e":-89.336,"e_rel":-1.853},{"full_name":"W4C3S2_ABA_HMX","name":"W4C3S2","n":3,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.991,"d":11.798,"VBM_PBE":-0.169,"CBM_PBE":-0.169,"Eg_PBE":0.0,"VBM_PBE0":-0.282,"CBM_PBE0":-0.282,"Eg_PBE0":0.0,"IsGap":0,"e":-89.923,"e_rel":-2.44},{"full_name":"W4C3S2_ABA_HX","name":"W4C3S2","n":3,"M_label":"W","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.993,"d":11.764,"VBM_PBE":-0.27,"CBM_PBE":-0.27,"Eg_PBE":0.0,"VBM_PBE0":-0.358,"CBM_PBE0":-0.084,"Eg_PBE0":0.274,"IsGap":1,"e":-90.521,"e_rel":-3.038},{"full_name":"Y4C3S2_ABC_HM","name":"Y4C3S2","n":3,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.723,"d":11.695,"VBM_PBE":-3.245,"CBM_PBE":-3.245,"Eg_PBE":0.0,"VBM_PBE0":-3.733,"CBM_PBE0":-3.733,"Eg_PBE0":0.0,"IsGap":0,"e":-65.268,"e_rel":0.0},{"full_name":"Y4C3S2_ABC_HMX","name":"Y4C3S2","n":3,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.873,"d":10.754,"VBM_PBE":-2.508,"CBM_PBE":-2.508,"Eg_PBE":0.0,"VBM_PBE0":-2.429,"CBM_PBE0":-2.429,"Eg_PBE0":0.0,"IsGap":0,"e":-65.41,"e_rel":-0.141},{"full_name":"Y4C3S2_ABC_HX","name":"Y4C3S2","n":3,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.959,"d":10.114,"VBM_PBE":-1.616,"CBM_PBE":-1.27,"Eg_PBE":0.346,"VBM_PBE0":-2.398,"CBM_PBE0":-0.72,"Eg_PBE0":1.678,"IsGap":1,"e":-65.939,"e_rel":-0.671},{"full_name":"Y4C3S2_ABA_H","name":"Y4C3S2","n":3,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.719,"d":12.175,"VBM_PBE":-2.949,"CBM_PBE":-2.949,"Eg_PBE":0.0,"VBM_PBE0":-3.185,"CBM_PBE0":-3.185,"Eg_PBE0":0.0,"IsGap":0,"e":-63.092,"e_rel":2.177},{"full_name":"Y4C3S2_ABA_HMX","name":"Y4C3S2","n":3,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.888,"d":12.636,"VBM_PBE":-2.675,"CBM_PBE":-2.675,"Eg_PBE":0.0,"VBM_PBE0":-3.201,"CBM_PBE0":-3.201,"Eg_PBE0":0.0,"IsGap":0,"e":-64.336,"e_rel":0.933},{"full_name":"Y4C3S2_ABA_HX","name":"Y4C3S2","n":3,"M_label":"Y","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.748,"d":11.958,"VBM_PBE":-2.597,"CBM_PBE":-2.597,"Eg_PBE":0.0,"VBM_PBE0":-2.994,"CBM_PBE0":-2.994,"Eg_PBE0":0.0,"IsGap":0,"e":-62.838,"e_rel":2.43},{"full_name":"Zr4C3S2_ABC_HM","name":"Zr4C3S2","n":3,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.4,"d":11.353,"VBM_PBE":-2.369,"CBM_PBE":-2.369,"Eg_PBE":0.0,"VBM_PBE0":-2.786,"CBM_PBE0":-2.786,"Eg_PBE0":0.0,"IsGap":0,"e":-78.983,"e_rel":0.0},{"full_name":"Zr4C3S2_ABC_HMX","name":"Zr4C3S2","n":3,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.406,"d":11.329,"VBM_PBE":-2.345,"CBM_PBE":-2.345,"Eg_PBE":0.0,"VBM_PBE0":-2.649,"CBM_PBE0":-2.649,"Eg_PBE0":0.0,"IsGap":0,"e":-78.557,"e_rel":0.426},{"full_name":"Zr4C3S2_ABC_HX","name":"Zr4C3S2","n":3,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.4,"d":11.391,"VBM_PBE":-2.349,"CBM_PBE":-2.349,"Eg_PBE":0.0,"VBM_PBE0":-2.598,"CBM_PBE0":-2.598,"Eg_PBE0":0.0,"IsGap":0,"e":-78.122,"e_rel":0.861},{"full_name":"Zr4C3S2_ABA_H","name":"Zr4C3S2","n":3,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.379,"d":12.009,"VBM_PBE":-2.129,"CBM_PBE":-2.129,"Eg_PBE":0.0,"VBM_PBE0":-2.391,"CBM_PBE0":-2.391,"Eg_PBE0":0.0,"IsGap":0,"e":-74.629,"e_rel":4.354},{"full_name":"Zr4C3S2_ABA_HMX","name":"Zr4C3S2","n":3,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.355,"d":12.145,"VBM_PBE":-2.11,"CBM_PBE":-2.11,"Eg_PBE":0.0,"VBM_PBE0":-2.284,"CBM_PBE0":-2.284,"Eg_PBE0":0.0,"IsGap":0,"e":-74.286,"e_rel":4.698},{"full_name":"Zr4C3S2_ABA_HX","name":"Zr4C3S2","n":3,"M_label":"Zr","X_label":"C","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.351,"d":12.165,"VBM_PBE":-2.032,"CBM_PBE":-2.032,"Eg_PBE":0.0,"VBM_PBE0":-2.129,"CBM_PBE0":-2.129,"Eg_PBE0":0.0,"IsGap":0,"e":-73.876,"e_rel":5.108},{"full_name":"Cr4N3S2_ABC_HM","name":"Cr4N3S2","n":3,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.955,"d":10.055,"VBM_PBE":-0.57,"CBM_PBE":-0.57,"Eg_PBE":0.0,"VBM_PBE0":-0.877,"CBM_PBE0":-0.877,"Eg_PBE0":0.0,"IsGap":0,"e":-75.183,"e_rel":0.0},{"full_name":"Cr4N3S2_ABC_HMX","name":"Cr4N3S2","n":3,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.93,"d":10.221,"VBM_PBE":-0.369,"CBM_PBE":-0.369,"Eg_PBE":0.0,"VBM_PBE0":-0.911,"CBM_PBE0":-0.911,"Eg_PBE0":0.0,"IsGap":0,"e":-75.342,"e_rel":-0.159},{"full_name":"Cr4N3S2_ABC_HX","name":"Cr4N3S2","n":3,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.907,"d":10.325,"VBM_PBE":-0.332,"CBM_PBE":-0.332,"Eg_PBE":0.0,"VBM_PBE0":-0.932,"CBM_PBE0":-0.932,"Eg_PBE0":0.0,"IsGap":0,"e":-75.486,"e_rel":-0.303},{"full_name":"Cr4N3S2_ABA_H","name":"Cr4N3S2","n":3,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.762,"d":10.853,"VBM_PBE":0.473,"CBM_PBE":0.473,"Eg_PBE":0.0,"VBM_PBE0":-0.008,"CBM_PBE0":-0.008,"Eg_PBE0":0.0,"IsGap":0,"e":-75.866,"e_rel":-0.683},{"full_name":"Cr4N3S2_ABA_HMX","name":"Cr4N3S2","n":3,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.767,"d":10.82,"VBM_PBE":0.644,"CBM_PBE":0.644,"Eg_PBE":0.0,"VBM_PBE0":0.335,"CBM_PBE0":0.335,"Eg_PBE0":0.0,"IsGap":0,"e":-76.023,"e_rel":-0.84},{"full_name":"Cr4N3S2_ABA_HX","name":"Cr4N3S2","n":3,"M_label":"Cr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.767,"d":10.799,"VBM_PBE":0.706,"CBM_PBE":0.706,"Eg_PBE":0.0,"VBM_PBE0":1.785,"CBM_PBE0":1.785,"Eg_PBE0":0.0,"IsGap":0,"e":-76.116,"e_rel":-0.933},{"full_name":"Hf4N3S2_ABC_HM","name":"Hf4N3S2","n":3,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.297,"d":10.938,"VBM_PBE":-1.008,"CBM_PBE":-1.008,"Eg_PBE":0.0,"VBM_PBE0":-1.047,"CBM_PBE0":-1.047,"Eg_PBE0":0.0,"IsGap":0,"e":-87.69,"e_rel":0.0},{"full_name":"Hf4N3S2_ABC_HMX","name":"Hf4N3S2","n":3,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.285,"d":11.037,"VBM_PBE":-1.247,"CBM_PBE":-1.247,"Eg_PBE":0.0,"VBM_PBE0":-1.405,"CBM_PBE0":-1.405,"Eg_PBE0":0.0,"IsGap":0,"e":-87.537,"e_rel":0.153},{"full_name":"Hf4N3S2_ABC_HX","name":"Hf4N3S2","n":3,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.277,"d":11.097,"VBM_PBE":-1.474,"CBM_PBE":-1.474,"Eg_PBE":0.0,"VBM_PBE0":-1.666,"CBM_PBE0":-1.666,"Eg_PBE0":0.0,"IsGap":0,"e":-87.392,"e_rel":0.298},{"full_name":"Hf4N3S2_ABA_H","name":"Hf4N3S2","n":3,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.233,"d":11.781,"VBM_PBE":-0.601,"CBM_PBE":-0.601,"Eg_PBE":0.0,"VBM_PBE0":-0.501,"CBM_PBE0":-0.501,"Eg_PBE0":0.0,"IsGap":0,"e":-84.876,"e_rel":2.813},{"full_name":"Hf4N3S2_ABA_HMX","name":"Hf4N3S2","n":3,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.22,"d":11.861,"VBM_PBE":-0.771,"CBM_PBE":-0.771,"Eg_PBE":0.0,"VBM_PBE0":-0.955,"CBM_PBE0":-0.955,"Eg_PBE0":0.0,"IsGap":0,"e":-84.578,"e_rel":3.111},{"full_name":"Hf4N3S2_ABA_HX","name":"Hf4N3S2","n":3,"M_label":"Hf","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.204,"d":11.925,"VBM_PBE":-0.945,"CBM_PBE":-0.945,"Eg_PBE":0.0,"VBM_PBE0":-0.967,"CBM_PBE0":-0.967,"Eg_PBE0":0.0,"IsGap":0,"e":-84.248,"e_rel":3.442},{"full_name":"Mo4N3S2_ABC_HM","name":"Mo4N3S2","n":3,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.94,"d":11.899,"VBM_PBE":0.643,"CBM_PBE":0.643,"Eg_PBE":0.0,"VBM_PBE0":0.55,"CBM_PBE0":0.55,"Eg_PBE0":0.0,"IsGap":0,"e":-78.493,"e_rel":0.0},{"full_name":"Mo4N3S2_ABC_HMX","name":"Mo4N3S2","n":3,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.957,"d":11.772,"VBM_PBE":1.001,"CBM_PBE":1.001,"Eg_PBE":0.0,"VBM_PBE0":0.673,"CBM_PBE0":0.673,"Eg_PBE0":0.0,"IsGap":0,"e":-78.888,"e_rel":-0.395},{"full_name":"Mo4N3S2_ABC_HX","name":"Mo4N3S2","n":3,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.976,"d":11.555,"VBM_PBE":1.318,"CBM_PBE":1.318,"Eg_PBE":0.0,"VBM_PBE0":1.362,"CBM_PBE0":1.362,"Eg_PBE0":0.0,"IsGap":0,"e":-79.303,"e_rel":-0.81},{"full_name":"Mo4N3S2_ABA_H","name":"Mo4N3S2","n":3,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.945,"d":11.885,"VBM_PBE":0.527,"CBM_PBE":0.527,"Eg_PBE":0.0,"VBM_PBE0":0.432,"CBM_PBE0":0.432,"Eg_PBE0":0.0,"IsGap":0,"e":-80.304,"e_rel":-1.811},{"full_name":"Mo4N3S2_ABA_HMX","name":"Mo4N3S2","n":3,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.961,"d":11.764,"VBM_PBE":0.913,"CBM_PBE":0.913,"Eg_PBE":0.0,"VBM_PBE0":0.859,"CBM_PBE0":0.859,"Eg_PBE0":0.0,"IsGap":0,"e":-80.339,"e_rel":-1.846},{"full_name":"Mo4N3S2_ABA_HX","name":"Mo4N3S2","n":3,"M_label":"Mo","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.969,"d":11.695,"VBM_PBE":1.161,"CBM_PBE":1.161,"Eg_PBE":0.0,"VBM_PBE0":1.314,"CBM_PBE0":1.314,"Eg_PBE0":0.0,"IsGap":0,"e":-80.301,"e_rel":-1.808},{"full_name":"Nb4N3S2_ABC_HM","name":"Nb4N3S2","n":3,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.246,"d":10.606,"VBM_PBE":-0.872,"CBM_PBE":-0.872,"Eg_PBE":0.0,"VBM_PBE0":-0.939,"CBM_PBE0":-0.939,"Eg_PBE0":0.0,"IsGap":0,"e":-81.986,"e_rel":0.0},{"full_name":"Nb4N3S2_ABC_HMX","name":"Nb4N3S2","n":3,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.174,"d":10.999,"VBM_PBE":-0.982,"CBM_PBE":-0.982,"Eg_PBE":0.0,"VBM_PBE0":-1.036,"CBM_PBE0":-1.036,"Eg_PBE0":0.0,"IsGap":0,"e":-82.073,"e_rel":-0.088},{"full_name":"Nb4N3S2_ABC_HX","name":"Nb4N3S2","n":3,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.157,"d":11.091,"VBM_PBE":-1.112,"CBM_PBE":-1.112,"Eg_PBE":0.0,"VBM_PBE0":-1.326,"CBM_PBE0":-1.326,"Eg_PBE0":0.0,"IsGap":0,"e":-82.34,"e_rel":-0.354},{"full_name":"Nb4N3S2_ABA_H","name":"Nb4N3S2","n":3,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.049,"d":12.054,"VBM_PBE":-0.928,"CBM_PBE":-0.928,"Eg_PBE":0.0,"VBM_PBE0":-1.175,"CBM_PBE0":-1.175,"Eg_PBE0":0.0,"IsGap":0,"e":-81.885,"e_rel":0.101},{"full_name":"Nb4N3S2_ABA_HMX","name":"Nb4N3S2","n":3,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.051,"d":12.008,"VBM_PBE":-1.003,"CBM_PBE":-1.003,"Eg_PBE":0.0,"VBM_PBE0":-1.278,"CBM_PBE0":-1.278,"Eg_PBE0":0.0,"IsGap":0,"e":-82.175,"e_rel":-0.189},{"full_name":"Nb4N3S2_ABA_HX","name":"Nb4N3S2","n":3,"M_label":"Nb","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.054,"d":11.975,"VBM_PBE":-1.146,"CBM_PBE":-1.146,"Eg_PBE":0.0,"VBM_PBE0":-1.426,"CBM_PBE0":-1.426,"Eg_PBE0":0.0,"IsGap":0,"e":-82.468,"e_rel":-0.482},{"full_name":"Sc4N3S2_ABC_HM","name":"Sc4N3S2","n":3,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.245,"d":11.181,"VBM_PBE":-2.384,"CBM_PBE":-2.384,"Eg_PBE":0.0,"VBM_PBE0":-2.792,"CBM_PBE0":-2.792,"Eg_PBE0":0.0,"IsGap":0,"e":-73.067,"e_rel":0.0},{"full_name":"Sc4N3S2_ABC_HMX","name":"Sc4N3S2","n":3,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.229,"d":11.287,"VBM_PBE":-2.4,"CBM_PBE":-2.4,"Eg_PBE":0.0,"VBM_PBE0":-2.791,"CBM_PBE0":-2.791,"Eg_PBE0":0.0,"IsGap":0,"e":-72.67,"e_rel":0.397},{"full_name":"Sc4N3S2_ABC_HX","name":"Sc4N3S2","n":3,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.216,"d":11.396,"VBM_PBE":-2.386,"CBM_PBE":-2.386,"Eg_PBE":0.0,"VBM_PBE0":-2.778,"CBM_PBE0":-2.778,"Eg_PBE0":0.0,"IsGap":0,"e":-72.262,"e_rel":0.805},{"full_name":"Sc4N3S2_ABA_H","name":"Sc4N3S2","n":3,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.191,"d":11.851,"VBM_PBE":-2.154,"CBM_PBE":-2.154,"Eg_PBE":0.0,"VBM_PBE0":-2.551,"CBM_PBE0":-2.551,"Eg_PBE0":0.0,"IsGap":0,"e":-70.12,"e_rel":2.947},{"full_name":"Sc4N3S2_ABA_HMX","name":"Sc4N3S2","n":3,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.18,"d":11.933,"VBM_PBE":-2.19,"CBM_PBE":-2.19,"Eg_PBE":0.0,"VBM_PBE0":-2.588,"CBM_PBE0":-2.588,"Eg_PBE0":0.0,"IsGap":0,"e":-69.782,"e_rel":3.285},{"full_name":"Sc4N3S2_ABA_HX","name":"Sc4N3S2","n":3,"M_label":"Sc","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.162,"d":12.031,"VBM_PBE":-2.157,"CBM_PBE":-2.157,"Eg_PBE":0.0,"VBM_PBE0":-2.513,"CBM_PBE0":-2.513,"Eg_PBE0":0.0,"IsGap":0,"e":-69.416,"e_rel":3.651},{"full_name":"Ta4N3S2_ABC_HM","name":"Ta4N3S2","n":3,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.211,"d":10.614,"VBM_PBE":-0.103,"CBM_PBE":-0.103,"Eg_PBE":0.0,"VBM_PBE0":-0.118,"CBM_PBE0":-0.118,"Eg_PBE0":0.0,"IsGap":0,"e":-88.983,"e_rel":0.0},{"full_name":"Ta4N3S2_ABC_HMX","name":"Ta4N3S2","n":3,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.16,"d":10.907,"VBM_PBE":-0.303,"CBM_PBE":-0.303,"Eg_PBE":0.0,"VBM_PBE0":-0.372,"CBM_PBE0":-0.372,"Eg_PBE0":0.0,"IsGap":0,"e":-89.141,"e_rel":-0.158},{"full_name":"Ta4N3S2_ABC_HX","name":"Ta4N3S2","n":3,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.142,"d":11.027,"VBM_PBE":-0.447,"CBM_PBE":-0.447,"Eg_PBE":0.0,"VBM_PBE0":-0.622,"CBM_PBE0":-0.622,"Eg_PBE0":0.0,"IsGap":0,"e":-89.457,"e_rel":-0.474},{"full_name":"Ta4N3S2_ABA_H","name":"Ta4N3S2","n":3,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.03,"d":12.037,"VBM_PBE":-0.561,"CBM_PBE":-0.561,"Eg_PBE":0.0,"VBM_PBE0":-0.777,"CBM_PBE0":-0.777,"Eg_PBE0":0.0,"IsGap":0,"e":-89.21,"e_rel":-0.227},{"full_name":"Ta4N3S2_ABA_HMX","name":"Ta4N3S2","n":3,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.035,"d":11.998,"VBM_PBE":-0.707,"CBM_PBE":-0.707,"Eg_PBE":0.0,"VBM_PBE0":-1.01,"CBM_PBE0":-1.01,"Eg_PBE0":0.0,"IsGap":0,"e":-89.54,"e_rel":-0.557},{"full_name":"Ta4N3S2_ABA_HX","name":"Ta4N3S2","n":3,"M_label":"Ta","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.038,"d":11.957,"VBM_PBE":-0.882,"CBM_PBE":-0.882,"Eg_PBE":0.0,"VBM_PBE0":-1.253,"CBM_PBE0":-1.253,"Eg_PBE0":0.0,"IsGap":0,"e":-89.881,"e_rel":-0.897},{"full_name":"Ti4N3S2_ABC_HM","name":"Ti4N3S2","n":3,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.08,"d":10.398,"VBM_PBE":-0.887,"CBM_PBE":-0.887,"Eg_PBE":0.0,"VBM_PBE0":-0.934,"CBM_PBE0":-0.934,"Eg_PBE0":0.0,"IsGap":0,"e":-78.509,"e_rel":0.0},{"full_name":"Ti4N3S2_ABC_HMX","name":"Ti4N3S2","n":3,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.073,"d":10.451,"VBM_PBE":-1.078,"CBM_PBE":-1.078,"Eg_PBE":0.0,"VBM_PBE0":-1.109,"CBM_PBE0":-1.109,"Eg_PBE0":0.0,"IsGap":0,"e":-78.27,"e_rel":0.239},{"full_name":"Ti4N3S2_ABC_HX","name":"Ti4N3S2","n":3,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.062,"d":10.529,"VBM_PBE":-1.286,"CBM_PBE":-1.286,"Eg_PBE":0.0,"VBM_PBE0":-1.321,"CBM_PBE0":-1.321,"Eg_PBE0":0.0,"IsGap":0,"e":-78.064,"e_rel":0.445},{"full_name":"Ti4N3S2_ABA_H","name":"Ti4N3S2","n":3,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.03,"d":11.085,"VBM_PBE":-0.618,"CBM_PBE":-0.618,"Eg_PBE":0.0,"VBM_PBE0":-0.553,"CBM_PBE0":-0.553,"Eg_PBE0":0.0,"IsGap":0,"e":-76.165,"e_rel":2.343},{"full_name":"Ti4N3S2_ABA_HMX","name":"Ti4N3S2","n":3,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.02,"d":11.138,"VBM_PBE":-0.826,"CBM_PBE":-0.826,"Eg_PBE":0.0,"VBM_PBE0":-0.92,"CBM_PBE0":-0.92,"Eg_PBE0":0.0,"IsGap":0,"e":-75.855,"e_rel":2.654},{"full_name":"Ti4N3S2_ABA_HX","name":"Ti4N3S2","n":3,"M_label":"Ti","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.01,"d":11.212,"VBM_PBE":-0.994,"CBM_PBE":-0.994,"Eg_PBE":0.0,"VBM_PBE0":-1.1,"CBM_PBE0":-1.1,"Eg_PBE0":0.0,"IsGap":0,"e":-75.558,"e_rel":2.95},{"full_name":"V4N3S2_ABC_HM","name":"V4N3S2","n":3,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.994,"d":9.987,"VBM_PBE":-0.578,"CBM_PBE":-0.578,"Eg_PBE":0.0,"VBM_PBE0":-0.904,"CBM_PBE0":-0.904,"Eg_PBE0":0.0,"IsGap":0,"e":-77.977,"e_rel":0.0},{"full_name":"V4N3S2_ABC_HMX","name":"V4N3S2","n":3,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.953,"d":10.201,"VBM_PBE":-0.654,"CBM_PBE":-0.654,"Eg_PBE":0.0,"VBM_PBE0":-0.819,"CBM_PBE0":-0.819,"Eg_PBE0":0.0,"IsGap":0,"e":-78.016,"e_rel":-0.039},{"full_name":"V4N3S2_ABC_HX","name":"V4N3S2","n":3,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.933,"d":10.306,"VBM_PBE":-0.879,"CBM_PBE":-0.879,"Eg_PBE":0.0,"VBM_PBE0":-1.122,"CBM_PBE0":-1.122,"Eg_PBE0":0.0,"IsGap":0,"e":-78.07,"e_rel":-0.093},{"full_name":"V4N3S2_ABA_H","name":"V4N3S2","n":3,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.828,"d":11.11,"VBM_PBE":-0.358,"CBM_PBE":-0.358,"Eg_PBE":0.0,"VBM_PBE0":0.34,"CBM_PBE0":0.34,"Eg_PBE0":0.0,"IsGap":0,"e":-77.895,"e_rel":0.083},{"full_name":"V4N3S2_ABA_HMX","name":"V4N3S2","n":3,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.831,"d":11.087,"VBM_PBE":-0.515,"CBM_PBE":-0.515,"Eg_PBE":0.0,"VBM_PBE0":-0.501,"CBM_PBE0":-0.501,"Eg_PBE0":0.0,"IsGap":0,"e":-78.044,"e_rel":-0.067},{"full_name":"V4N3S2_ABA_HX","name":"V4N3S2","n":3,"M_label":"V","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.832,"d":11.066,"VBM_PBE":-0.665,"CBM_PBE":-0.665,"Eg_PBE":0.0,"VBM_PBE0":-0.835,"CBM_PBE0":-0.835,"Eg_PBE0":0.0,"IsGap":0,"e":-78.19,"e_rel":-0.213},{"full_name":"W4N3S2_ABC_HM","name":"W4N3S2","n":3,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":2.917,"d":12.19,"VBM_PBE":0.625,"CBM_PBE":0.625,"Eg_PBE":0.0,"VBM_PBE0":0.448,"CBM_PBE0":0.448,"Eg_PBE0":0.0,"IsGap":0,"e":-85.357,"e_rel":0.0},{"full_name":"W4N3S2_ABC_HMX","name":"W4N3S2","n":3,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":2.927,"d":12.116,"VBM_PBE":1.008,"CBM_PBE":1.008,"Eg_PBE":0.0,"VBM_PBE0":1.126,"CBM_PBE0":1.126,"Eg_PBE0":0.0,"IsGap":0,"e":-85.747,"e_rel":-0.39},{"full_name":"W4N3S2_ABC_HX","name":"W4N3S2","n":3,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":2.93,"d":12.059,"VBM_PBE":1.361,"CBM_PBE":1.361,"Eg_PBE":0.0,"VBM_PBE0":1.479,"CBM_PBE0":1.479,"Eg_PBE0":0.0,"IsGap":0,"e":-86.083,"e_rel":-0.725},{"full_name":"W4N3S2_ABA_H","name":"W4N3S2","n":3,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":2.936,"d":12.114,"VBM_PBE":0.564,"CBM_PBE":0.564,"Eg_PBE":0.0,"VBM_PBE0":0.521,"CBM_PBE0":0.521,"Eg_PBE0":0.0,"IsGap":0,"e":-87.396,"e_rel":-2.038},{"full_name":"W4N3S2_ABA_HMX","name":"W4N3S2","n":3,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":2.956,"d":11.945,"VBM_PBE":0.969,"CBM_PBE":0.969,"Eg_PBE":0.0,"VBM_PBE0":1.005,"CBM_PBE0":1.005,"Eg_PBE0":0.0,"IsGap":0,"e":-87.302,"e_rel":-1.944},{"full_name":"W4N3S2_ABA_HX","name":"W4N3S2","n":3,"M_label":"W","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":2.948,"d":11.951,"VBM_PBE":1.299,"CBM_PBE":1.299,"Eg_PBE":0.0,"VBM_PBE0":1.491,"CBM_PBE0":1.491,"Eg_PBE0":0.0,"IsGap":0,"e":-87.199,"e_rel":-1.842},{"full_name":"Y4N3S2_ABC_HM","name":"Y4N3S2","n":3,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.539,"d":11.956,"VBM_PBE":-3.102,"CBM_PBE":-3.102,"Eg_PBE":0.0,"VBM_PBE0":-3.507,"CBM_PBE0":-3.507,"Eg_PBE0":0.0,"IsGap":0,"e":-72.327,"e_rel":0.0},{"full_name":"Y4N3S2_ABC_HMX","name":"Y4N3S2","n":3,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.522,"d":12.071,"VBM_PBE":-3.154,"CBM_PBE":-3.154,"Eg_PBE":0.0,"VBM_PBE0":-3.498,"CBM_PBE0":-3.498,"Eg_PBE0":0.0,"IsGap":0,"e":-71.976,"e_rel":0.351},{"full_name":"Y4N3S2_ABC_HX","name":"Y4N3S2","n":3,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.497,"d":12.216,"VBM_PBE":-3.093,"CBM_PBE":-3.093,"Eg_PBE":0.0,"VBM_PBE0":-3.389,"CBM_PBE0":-3.389,"Eg_PBE0":0.0,"IsGap":0,"e":-71.623,"e_rel":0.704},{"full_name":"Y4N3S2_ABA_H","name":"Y4N3S2","n":3,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.464,"d":12.683,"VBM_PBE":-2.796,"CBM_PBE":-2.796,"Eg_PBE":0.0,"VBM_PBE0":-3.223,"CBM_PBE0":-3.223,"Eg_PBE0":0.0,"IsGap":0,"e":-69.49,"e_rel":2.837},{"full_name":"Y4N3S2_ABA_HMX","name":"Y4N3S2","n":3,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.45,"d":12.785,"VBM_PBE":-2.912,"CBM_PBE":-2.912,"Eg_PBE":0.0,"VBM_PBE0":-3.258,"CBM_PBE0":-3.258,"Eg_PBE0":0.0,"IsGap":0,"e":-69.243,"e_rel":3.084},{"full_name":"Y4N3S2_ABA_HX","name":"Y4N3S2","n":3,"M_label":"Y","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.424,"d":12.873,"VBM_PBE":-2.768,"CBM_PBE":-2.768,"Eg_PBE":0.0,"VBM_PBE0":-3.087,"CBM_PBE0":-3.087,"Eg_PBE0":0.0,"IsGap":0,"e":-68.924,"e_rel":3.403},{"full_name":"Zr4N3S2_ABC_HM","name":"Zr4N3S2","n":3,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HM","a":3.348,"d":11.113,"VBM_PBE":-1.413,"CBM_PBE":-1.413,"Eg_PBE":0.0,"VBM_PBE0":-1.462,"CBM_PBE0":-1.462,"Eg_PBE0":0.0,"IsGap":0,"e":-81.523,"e_rel":0.0},{"full_name":"Zr4N3S2_ABC_HMX","name":"Zr4N3S2","n":3,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HMX","a":3.335,"d":11.208,"VBM_PBE":-1.627,"CBM_PBE":-1.627,"Eg_PBE":0.0,"VBM_PBE0":-1.734,"CBM_PBE0":-1.734,"Eg_PBE0":0.0,"IsGap":0,"e":-81.361,"e_rel":0.163},{"full_name":"Zr4N3S2_ABC_HX","name":"Zr4N3S2","n":3,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABC","hollow_label":"HX","a":3.324,"d":11.281,"VBM_PBE":-1.814,"CBM_PBE":-1.814,"Eg_PBE":0.0,"VBM_PBE0":-1.904,"CBM_PBE0":-1.904,"Eg_PBE0":0.0,"IsGap":0,"e":-81.223,"e_rel":0.301},{"full_name":"Zr4N3S2_ABA_H","name":"Zr4N3S2","n":3,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"H","a":3.28,"d":11.925,"VBM_PBE":-1.045,"CBM_PBE":-1.045,"Eg_PBE":0.0,"VBM_PBE0":-0.986,"CBM_PBE0":-0.986,"Eg_PBE0":0.0,"IsGap":0,"e":-78.792,"e_rel":2.731},{"full_name":"Zr4N3S2_ABA_HMX","name":"Zr4N3S2","n":3,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HMX","a":3.268,"d":12.0,"VBM_PBE":-1.213,"CBM_PBE":-1.213,"Eg_PBE":0.0,"VBM_PBE0":-1.279,"CBM_PBE0":-1.279,"Eg_PBE0":0.0,"IsGap":0,"e":-78.655,"e_rel":2.869},{"full_name":"Zr4N3S2_ABA_HX","name":"Zr4N3S2","n":3,"M_label":"Zr","X_label":"N","T_label":"S","stack_label":"ABA","hollow_label":"HX","a":3.254,"d":12.05,"VBM_PBE":-1.31,"CBM_PBE":-1.31,"Eg_PBE":0.0,"VBM_PBE0":-1.256,"CBM_PBE0":-1.256,"Eg_PBE0":0.0,"IsGap":0,"e":-78.439,"e_rel":3.085},{"full_name":"Cr4C3Se2_ABC_HM","name":"Cr4C3Se2","n":3,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":2.984,"d":10.199,"VBM_PBE":-0.307,"CBM_PBE":-0.307,"Eg_PBE":0.0,"VBM_PBE0":-0.67,"CBM_PBE0":-0.67,"Eg_PBE0":0.0,"IsGap":0,"e":-73.293,"e_rel":0.0},{"full_name":"Cr4C3Se2_ABC_HMX","name":"Cr4C3Se2","n":3,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":2.987,"d":10.223,"VBM_PBE":-0.16,"CBM_PBE":-0.16,"Eg_PBE":0.0,"VBM_PBE0":-0.476,"CBM_PBE0":-0.476,"Eg_PBE0":0.0,"IsGap":0,"e":-73.411,"e_rel":-0.117},{"full_name":"Cr4C3Se2_ABC_HX","name":"Cr4C3Se2","n":3,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":2.971,"d":10.336,"VBM_PBE":-0.147,"CBM_PBE":-0.147,"Eg_PBE":0.0,"VBM_PBE0":-0.589,"CBM_PBE0":-0.589,"Eg_PBE0":0.0,"IsGap":0,"e":-73.532,"e_rel":-0.238},{"full_name":"Cr4C3Se2_ABA_H","name":"Cr4C3Se2","n":3,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.835,"d":11.205,"VBM_PBE":0.428,"CBM_PBE":0.428,"Eg_PBE":0.0,"VBM_PBE0":0.385,"CBM_PBE0":0.385,"Eg_PBE0":0.0,"IsGap":0,"e":-72.927,"e_rel":0.366},{"full_name":"Cr4C3Se2_ABA_HMX","name":"Cr4C3Se2","n":3,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.841,"d":11.155,"VBM_PBE":0.352,"CBM_PBE":0.352,"Eg_PBE":0.0,"VBM_PBE0":0.33,"CBM_PBE0":0.674,"Eg_PBE0":0.344,"IsGap":1,"e":-73.111,"e_rel":0.182},{"full_name":"Cr4C3Se2_ABA_HX","name":"Cr4C3Se2","n":3,"M_label":"Cr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.847,"d":11.094,"VBM_PBE":0.273,"CBM_PBE":0.273,"Eg_PBE":0.0,"VBM_PBE0":0.145,"CBM_PBE0":0.145,"Eg_PBE0":0.0,"IsGap":0,"e":-73.315,"e_rel":-0.022},{"full_name":"Hf4C3Se2_ABC_HM","name":"Hf4C3Se2","n":3,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.356,"d":11.572,"VBM_PBE":-1.381,"CBM_PBE":-1.381,"Eg_PBE":0.0,"VBM_PBE0":-1.697,"CBM_PBE0":-1.697,"Eg_PBE0":0.0,"IsGap":0,"e":-83.631,"e_rel":0.0},{"full_name":"Hf4C3Se2_ABC_HMX","name":"Hf4C3Se2","n":3,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.352,"d":11.623,"VBM_PBE":-1.516,"CBM_PBE":-1.516,"Eg_PBE":0.0,"VBM_PBE0":-1.822,"CBM_PBE0":-1.822,"Eg_PBE0":0.0,"IsGap":0,"e":-83.16,"e_rel":0.471},{"full_name":"Hf4C3Se2_ABC_HX","name":"Hf4C3Se2","n":3,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.339,"d":11.734,"VBM_PBE":-1.605,"CBM_PBE":-1.605,"Eg_PBE":0.0,"VBM_PBE0":-1.895,"CBM_PBE0":-1.895,"Eg_PBE0":0.0,"IsGap":0,"e":-82.665,"e_rel":0.966},{"full_name":"Hf4C3Se2_ABA_H","name":"Hf4C3Se2","n":3,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.308,"d":12.394,"VBM_PBE":-1.311,"CBM_PBE":-1.311,"Eg_PBE":0.0,"VBM_PBE0":-1.556,"CBM_PBE0":-1.556,"Eg_PBE0":0.0,"IsGap":0,"e":-79.145,"e_rel":4.486},{"full_name":"Hf4C3Se2_ABA_HMX","name":"Hf4C3Se2","n":3,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.288,"d":12.527,"VBM_PBE":-1.312,"CBM_PBE":-1.312,"Eg_PBE":0.0,"VBM_PBE0":-1.468,"CBM_PBE0":-1.468,"Eg_PBE0":0.0,"IsGap":0,"e":-78.718,"e_rel":4.913},{"full_name":"Hf4C3Se2_ABA_HX","name":"Hf4C3Se2","n":3,"M_label":"Hf","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.268,"d":12.646,"VBM_PBE":-1.328,"CBM_PBE":-1.328,"Eg_PBE":0.0,"VBM_PBE0":-1.722,"CBM_PBE0":-1.722,"Eg_PBE0":0.0,"IsGap":0,"e":-78.301,"e_rel":5.33},{"full_name":"Mo4C3Se2_ABC_HM","name":"Mo4C3Se2","n":3,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.166,"d":11.003,"VBM_PBE":0.215,"CBM_PBE":0.215,"Eg_PBE":0.0,"VBM_PBE0":0.197,"CBM_PBE0":0.197,"Eg_PBE0":0.0,"IsGap":0,"e":-78.296,"e_rel":0.0},{"full_name":"Mo4C3Se2_ABC_HMX","name":"Mo4C3Se2","n":3,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.14,"d":11.094,"VBM_PBE":0.296,"CBM_PBE":0.296,"Eg_PBE":0.0,"VBM_PBE0":0.2,"CBM_PBE0":0.2,"Eg_PBE0":0.0,"IsGap":0,"e":-78.634,"e_rel":-0.338},{"full_name":"Mo4C3Se2_ABC_HX","name":"Mo4C3Se2","n":3,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.132,"d":11.099,"VBM_PBE":0.222,"CBM_PBE":0.222,"Eg_PBE":0.0,"VBM_PBE0":0.09,"CBM_PBE0":0.09,"Eg_PBE0":0.0,"IsGap":0,"e":-79.003,"e_rel":-0.707},{"full_name":"Mo4C3Se2_ABA_H","name":"Mo4C3Se2","n":3,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.004,"d":12.133,"VBM_PBE":0.499,"CBM_PBE":0.499,"Eg_PBE":0.0,"VBM_PBE0":0.357,"CBM_PBE0":0.357,"Eg_PBE0":0.0,"IsGap":0,"e":-78.863,"e_rel":-0.567},{"full_name":"Mo4C3Se2_ABA_HMX","name":"Mo4C3Se2","n":3,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.012,"d":12.055,"VBM_PBE":0.42,"CBM_PBE":0.42,"Eg_PBE":0.0,"VBM_PBE0":0.218,"CBM_PBE0":0.218,"Eg_PBE0":0.0,"IsGap":0,"e":-79.213,"e_rel":-0.916},{"full_name":"Mo4C3Se2_ABA_HX","name":"Mo4C3Se2","n":3,"M_label":"Mo","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.022,"d":11.963,"VBM_PBE":0.358,"CBM_PBE":0.358,"Eg_PBE":0.0,"VBM_PBE0":0.266,"CBM_PBE0":0.266,"Eg_PBE0":0.0,"IsGap":0,"e":-79.628,"e_rel":-1.332},{"full_name":"Nb4C3Se2_ABC_HM","name":"Nb4C3Se2","n":3,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.25,"d":11.254,"VBM_PBE":-0.656,"CBM_PBE":-0.656,"Eg_PBE":0.0,"VBM_PBE0":-0.765,"CBM_PBE0":-0.765,"Eg_PBE0":0.0,"IsGap":0,"e":-80.468,"e_rel":0.0},{"full_name":"Nb4C3Se2_ABC_HMX","name":"Nb4C3Se2","n":3,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.241,"d":11.306,"VBM_PBE":-0.824,"CBM_PBE":-0.824,"Eg_PBE":0.0,"VBM_PBE0":-0.903,"CBM_PBE0":-0.903,"Eg_PBE0":0.0,"IsGap":0,"e":-80.481,"e_rel":-0.013},{"full_name":"Nb4C3Se2_ABC_HX","name":"Nb4C3Se2","n":3,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.238,"d":11.312,"VBM_PBE":-0.952,"CBM_PBE":-0.952,"Eg_PBE":0.0,"VBM_PBE0":-1.184,"CBM_PBE0":-0.786,"Eg_PBE0":0.398,"IsGap":1,"e":-80.523,"e_rel":-0.054},{"full_name":"Nb4C3Se2_ABA_H","name":"Nb4C3Se2","n":3,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.18,"d":12.137,"VBM_PBE":-0.508,"CBM_PBE":-0.508,"Eg_PBE":0.0,"VBM_PBE0":-0.578,"CBM_PBE0":-0.578,"Eg_PBE0":0.0,"IsGap":0,"e":-77.362,"e_rel":3.107},{"full_name":"Nb4C3Se2_ABA_HMX","name":"Nb4C3Se2","n":3,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.176,"d":12.148,"VBM_PBE":-0.785,"CBM_PBE":-0.785,"Eg_PBE":0.0,"VBM_PBE0":-0.942,"CBM_PBE0":-0.942,"Eg_PBE0":0.0,"IsGap":0,"e":-77.301,"e_rel":3.167},{"full_name":"Nb4C3Se2_ABA_HX","name":"Nb4C3Se2","n":3,"M_label":"Nb","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.164,"d":12.201,"VBM_PBE":-1.015,"CBM_PBE":-1.015,"Eg_PBE":0.0,"VBM_PBE0":-1.378,"CBM_PBE0":-1.378,"Eg_PBE0":0.0,"IsGap":0,"e":-77.283,"e_rel":3.185},{"full_name":"Sc4C3Se2_ABC_HM","name":"Sc4C3Se2","n":3,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.301,"d":12.166,"VBM_PBE":-2.293,"CBM_PBE":-2.293,"Eg_PBE":0.0,"VBM_PBE0":-2.573,"CBM_PBE0":-2.573,"Eg_PBE0":0.0,"IsGap":0,"e":-64.28,"e_rel":0.0},{"full_name":"Sc4C3Se2_ABC_HMX","name":"Sc4C3Se2","n":3,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.553,"d":10.62,"VBM_PBE":-2.081,"CBM_PBE":-2.081,"Eg_PBE":0.0,"VBM_PBE0":-2.462,"CBM_PBE0":-2.462,"Eg_PBE0":0.0,"IsGap":0,"e":-63.876,"e_rel":0.404},{"full_name":"Sc4C3Se2_ABC_HX","name":"Sc4C3Se2","n":3,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.689,"d":9.778,"VBM_PBE":-1.102,"CBM_PBE":-1.094,"Eg_PBE":0.008,"VBM_PBE0":-1.856,"CBM_PBE0":-0.47,"Eg_PBE0":1.386,"IsGap":1,"e":-64.438,"e_rel":-0.158},{"full_name":"Sc4C3Se2_ABA_H","name":"Sc4C3Se2","n":3,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.387,"d":11.967,"VBM_PBE":-2.062,"CBM_PBE":-2.062,"Eg_PBE":0.0,"VBM_PBE0":-2.534,"CBM_PBE0":-2.534,"Eg_PBE0":0.0,"IsGap":0,"e":-61.809,"e_rel":2.471},{"full_name":"Sc4C3Se2_ABA_HMX","name":"Sc4C3Se2","n":3,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.376,"d":12.051,"VBM_PBE":-2.054,"CBM_PBE":-2.054,"Eg_PBE":0.0,"VBM_PBE0":-2.473,"CBM_PBE0":-2.473,"Eg_PBE0":0.0,"IsGap":0,"e":-61.539,"e_rel":2.741},{"full_name":"Sc4C3Se2_ABA_HX","name":"Sc4C3Se2","n":3,"M_label":"Sc","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.36,"d":12.176,"VBM_PBE":-2.016,"CBM_PBE":-2.016,"Eg_PBE":0.0,"VBM_PBE0":-2.448,"CBM_PBE0":-2.448,"Eg_PBE0":0.0,"IsGap":0,"e":-61.225,"e_rel":3.055},{"full_name":"Ta4C3Se2_ABC_HM","name":"Ta4C3Se2","n":3,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.241,"d":11.169,"VBM_PBE":-0.319,"CBM_PBE":-0.319,"Eg_PBE":0.0,"VBM_PBE0":-0.362,"CBM_PBE0":-0.362,"Eg_PBE0":0.0,"IsGap":0,"e":-88.032,"e_rel":0.0},{"full_name":"Ta4C3Se2_ABC_HMX","name":"Ta4C3Se2","n":3,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.23,"d":11.22,"VBM_PBE":-0.401,"CBM_PBE":-0.401,"Eg_PBE":0.0,"VBM_PBE0":-0.47,"CBM_PBE0":-0.47,"Eg_PBE0":0.0,"IsGap":0,"e":-88.085,"e_rel":-0.052},{"full_name":"Ta4C3Se2_ABC_HX","name":"Ta4C3Se2","n":3,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.224,"d":11.244,"VBM_PBE":-0.451,"CBM_PBE":-0.451,"Eg_PBE":0.0,"VBM_PBE0":-0.714,"CBM_PBE0":-0.24,"Eg_PBE0":0.474,"IsGap":1,"e":-88.165,"e_rel":-0.133},{"full_name":"Ta4C3Se2_ABA_H","name":"Ta4C3Se2","n":3,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.167,"d":12.088,"VBM_PBE":-0.188,"CBM_PBE":-0.188,"Eg_PBE":0.0,"VBM_PBE0":-0.201,"CBM_PBE0":-0.201,"Eg_PBE0":0.0,"IsGap":0,"e":-84.908,"e_rel":3.124},{"full_name":"Ta4C3Se2_ABA_HMX","name":"Ta4C3Se2","n":3,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.162,"d":12.114,"VBM_PBE":-0.494,"CBM_PBE":-0.494,"Eg_PBE":0.0,"VBM_PBE0":-0.724,"CBM_PBE0":-0.724,"Eg_PBE0":0.0,"IsGap":0,"e":-84.816,"e_rel":3.217},{"full_name":"Ta4C3Se2_ABA_HX","name":"Ta4C3Se2","n":3,"M_label":"Ta","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.152,"d":12.163,"VBM_PBE":-0.803,"CBM_PBE":-0.803,"Eg_PBE":0.0,"VBM_PBE0":-1.23,"CBM_PBE0":-1.23,"Eg_PBE0":0.0,"IsGap":0,"e":-84.769,"e_rel":3.263},{"full_name":"Ti4C3Se2_ABC_HM","name":"Ti4C3Se2","n":3,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.15,"d":10.899,"VBM_PBE":-0.936,"CBM_PBE":-0.936,"Eg_PBE":0.0,"VBM_PBE0":-1.07,"CBM_PBE0":-1.07,"Eg_PBE0":0.0,"IsGap":0,"e":-74.093,"e_rel":0.0},{"full_name":"Ti4C3Se2_ABC_HMX","name":"Ti4C3Se2","n":3,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.144,"d":10.958,"VBM_PBE":-1.023,"CBM_PBE":-1.023,"Eg_PBE":0.0,"VBM_PBE0":-1.128,"CBM_PBE0":-1.128,"Eg_PBE0":0.0,"IsGap":0,"e":-73.66,"e_rel":0.433},{"full_name":"Ti4C3Se2_ABC_HX","name":"Ti4C3Se2","n":3,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.124,"d":11.126,"VBM_PBE":-0.979,"CBM_PBE":-0.979,"Eg_PBE":0.0,"VBM_PBE0":-1.148,"CBM_PBE0":-1.148,"Eg_PBE0":0.0,"IsGap":0,"e":-73.245,"e_rel":0.848},{"full_name":"Ti4C3Se2_ABA_H","name":"Ti4C3Se2","n":3,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.119,"d":11.647,"VBM_PBE":-0.872,"CBM_PBE":-0.872,"Eg_PBE":0.0,"VBM_PBE0":-1.083,"CBM_PBE0":-1.083,"Eg_PBE0":0.0,"IsGap":0,"e":-70.212,"e_rel":3.881},{"full_name":"Ti4C3Se2_ABA_HMX","name":"Ti4C3Se2","n":3,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.101,"d":11.77,"VBM_PBE":-0.864,"CBM_PBE":-0.864,"Eg_PBE":0.0,"VBM_PBE0":-1.056,"CBM_PBE0":-1.056,"Eg_PBE0":0.0,"IsGap":0,"e":-69.823,"e_rel":4.27},{"full_name":"Ti4C3Se2_ABA_HX","name":"Ti4C3Se2","n":3,"M_label":"Ti","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.084,"d":11.902,"VBM_PBE":-0.838,"CBM_PBE":-0.838,"Eg_PBE":0.0,"VBM_PBE0":-1.088,"CBM_PBE0":-1.088,"Eg_PBE0":0.0,"IsGap":0,"e":-69.449,"e_rel":4.644},{"full_name":"V4C3Se2_ABC_HM","name":"V4C3Se2","n":3,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.022,"d":10.494,"VBM_PBE":-0.249,"CBM_PBE":-0.249,"Eg_PBE":0.0,"VBM_PBE0":-0.341,"CBM_PBE0":-0.341,"Eg_PBE0":0.0,"IsGap":0,"e":-75.52,"e_rel":0.0},{"full_name":"V4C3Se2_ABC_HMX","name":"V4C3Se2","n":3,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.02,"d":10.502,"VBM_PBE":-0.373,"CBM_PBE":-0.373,"Eg_PBE":0.0,"VBM_PBE0":-0.579,"CBM_PBE0":-0.579,"Eg_PBE0":0.0,"IsGap":0,"e":-75.407,"e_rel":0.113},{"full_name":"V4C3Se2_ABC_HX","name":"V4C3Se2","n":3,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.01,"d":10.562,"VBM_PBE":-0.554,"CBM_PBE":-0.554,"Eg_PBE":0.0,"VBM_PBE0":-0.872,"CBM_PBE0":-0.42,"Eg_PBE0":0.452,"IsGap":1,"e":-75.319,"e_rel":0.201},{"full_name":"V4C3Se2_ABA_H","name":"V4C3Se2","n":3,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.981,"d":11.207,"VBM_PBE":-0.128,"CBM_PBE":-0.128,"Eg_PBE":0.0,"VBM_PBE0":-0.451,"CBM_PBE0":-0.451,"Eg_PBE0":0.0,"IsGap":0,"e":-72.74,"e_rel":2.78},{"full_name":"V4C3Se2_ABA_HMX","name":"V4C3Se2","n":3,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.974,"d":11.261,"VBM_PBE":-0.286,"CBM_PBE":-0.286,"Eg_PBE":0.0,"VBM_PBE0":-0.551,"CBM_PBE0":-0.551,"Eg_PBE0":0.0,"IsGap":0,"e":-72.652,"e_rel":2.868},{"full_name":"V4C3Se2_ABA_HX","name":"V4C3Se2","n":3,"M_label":"V","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.948,"d":11.44,"VBM_PBE":-0.267,"CBM_PBE":-0.267,"Eg_PBE":0.0,"VBM_PBE0":-0.326,"CBM_PBE0":-0.326,"Eg_PBE0":0.0,"IsGap":0,"e":-72.554,"e_rel":2.966},{"full_name":"W4C3Se2_ABC_HM","name":"W4C3Se2","n":3,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.188,"d":10.945,"VBM_PBE":0.47,"CBM_PBE":0.47,"Eg_PBE":0.0,"VBM_PBE0":0.449,"CBM_PBE0":0.449,"Eg_PBE0":0.0,"IsGap":0,"e":-85.61,"e_rel":0.0},{"full_name":"W4C3Se2_ABC_HMX","name":"W4C3Se2","n":3,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.138,"d":11.15,"VBM_PBE":0.506,"CBM_PBE":0.506,"Eg_PBE":0.0,"VBM_PBE0":0.503,"CBM_PBE0":0.503,"Eg_PBE0":0.0,"IsGap":0,"e":-85.944,"e_rel":-0.334},{"full_name":"W4C3Se2_ABC_HX","name":"W4C3Se2","n":3,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.136,"d":11.158,"VBM_PBE":0.486,"CBM_PBE":0.486,"Eg_PBE":0.0,"VBM_PBE0":0.437,"CBM_PBE0":0.437,"Eg_PBE0":0.0,"IsGap":0,"e":-86.425,"e_rel":-0.815},{"full_name":"W4C3Se2_ABA_H","name":"W4C3Se2","n":3,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.005,"d":12.191,"VBM_PBE":0.506,"CBM_PBE":0.506,"Eg_PBE":0.0,"VBM_PBE0":0.272,"CBM_PBE0":0.586,"Eg_PBE0":0.314,"IsGap":1,"e":-86.934,"e_rel":-1.324},{"full_name":"W4C3Se2_ABA_HMX","name":"W4C3Se2","n":3,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.014,"d":12.13,"VBM_PBE":0.361,"CBM_PBE":0.361,"Eg_PBE":0.0,"VBM_PBE0":0.332,"CBM_PBE0":0.544,"Eg_PBE0":0.212,"IsGap":1,"e":-87.393,"e_rel":-1.783},{"full_name":"W4C3Se2_ABA_HX","name":"W4C3Se2","n":3,"M_label":"W","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.021,"d":12.048,"VBM_PBE":0.34,"CBM_PBE":0.34,"Eg_PBE":0.0,"VBM_PBE0":0.268,"CBM_PBE0":0.304,"Eg_PBE0":0.036,"IsGap":1,"e":-87.892,"e_rel":-2.282},{"full_name":"Y4C3Se2_ABC_HM","name":"Y4C3Se2","n":3,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.704,"d":12.198,"VBM_PBE":-2.81,"CBM_PBE":-2.81,"Eg_PBE":0.0,"VBM_PBE0":-3.204,"CBM_PBE0":-3.204,"Eg_PBE0":0.0,"IsGap":0,"e":-63.577,"e_rel":0.0},{"full_name":"Y4C3Se2_ABC_HMX","name":"Y4C3Se2","n":3,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.862,"d":11.284,"VBM_PBE":-2.405,"CBM_PBE":-2.405,"Eg_PBE":0.0,"VBM_PBE0":-2.436,"CBM_PBE0":-2.436,"Eg_PBE0":0.0,"IsGap":0,"e":-63.48,"e_rel":0.097},{"full_name":"Y4C3Se2_ABC_HX","name":"Y4C3Se2","n":3,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.979,"d":10.511,"VBM_PBE":-1.56,"CBM_PBE":-1.302,"Eg_PBE":0.258,"VBM_PBE0":-2.362,"CBM_PBE0":-0.78,"Eg_PBE0":1.582,"IsGap":1,"e":-63.884,"e_rel":-0.307},{"full_name":"Y4C3Se2_ABA_H","name":"Y4C3Se2","n":3,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.668,"d":12.74,"VBM_PBE":-2.41,"CBM_PBE":-2.41,"Eg_PBE":0.0,"VBM_PBE0":-2.926,"CBM_PBE0":-2.926,"Eg_PBE0":0.0,"IsGap":0,"e":-61.291,"e_rel":2.286},{"full_name":"Y4C3Se2_ABA_HMX","name":"Y4C3Se2","n":3,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.92,"d":12.958,"VBM_PBE":-2.638,"CBM_PBE":-2.638,"Eg_PBE":0.0,"VBM_PBE0":-3.225,"CBM_PBE0":-3.225,"Eg_PBE0":0.0,"IsGap":0,"e":-62.349,"e_rel":1.228},{"full_name":"Y4C3Se2_ABA_HX","name":"Y4C3Se2","n":3,"M_label":"Y","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.649,"d":12.875,"VBM_PBE":-2.423,"CBM_PBE":-2.423,"Eg_PBE":0.0,"VBM_PBE0":-2.798,"CBM_PBE0":-2.798,"Eg_PBE0":0.0,"IsGap":0,"e":-60.709,"e_rel":2.869},{"full_name":"Zr4C3Se2_ABC_HM","name":"Zr4C3Se2","n":3,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.411,"d":11.714,"VBM_PBE":-1.686,"CBM_PBE":-1.686,"Eg_PBE":0.0,"VBM_PBE0":-2.019,"CBM_PBE0":-2.019,"Eg_PBE0":0.0,"IsGap":0,"e":-77.23,"e_rel":0.0},{"full_name":"Zr4C3Se2_ABC_HMX","name":"Zr4C3Se2","n":3,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.399,"d":11.803,"VBM_PBE":-1.788,"CBM_PBE":-1.788,"Eg_PBE":0.0,"VBM_PBE0":-2.165,"CBM_PBE0":-2.165,"Eg_PBE0":0.0,"IsGap":0,"e":-76.808,"e_rel":0.422},{"full_name":"Zr4C3Se2_ABC_HX","name":"Zr4C3Se2","n":3,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.385,"d":11.904,"VBM_PBE":-1.887,"CBM_PBE":-1.887,"Eg_PBE":0.0,"VBM_PBE0":-2.179,"CBM_PBE0":-2.179,"Eg_PBE0":0.0,"IsGap":0,"e":-76.355,"e_rel":0.875},{"full_name":"Zr4C3Se2_ABA_H","name":"Zr4C3Se2","n":3,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.354,"d":12.562,"VBM_PBE":-1.591,"CBM_PBE":-1.591,"Eg_PBE":0.0,"VBM_PBE0":-1.829,"CBM_PBE0":-1.829,"Eg_PBE0":0.0,"IsGap":0,"e":-72.95,"e_rel":4.28},{"full_name":"Zr4C3Se2_ABA_HMX","name":"Zr4C3Se2","n":3,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.334,"d":12.68,"VBM_PBE":-1.637,"CBM_PBE":-1.637,"Eg_PBE":0.0,"VBM_PBE0":-1.741,"CBM_PBE0":-1.741,"Eg_PBE0":0.0,"IsGap":0,"e":-72.583,"e_rel":4.647},{"full_name":"Zr4C3Se2_ABA_HX","name":"Zr4C3Se2","n":3,"M_label":"Zr","X_label":"C","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.313,"d":12.794,"VBM_PBE":-1.665,"CBM_PBE":-1.665,"Eg_PBE":0.0,"VBM_PBE0":-2.005,"CBM_PBE0":-2.005,"Eg_PBE0":0.0,"IsGap":0,"e":-72.236,"e_rel":4.994},{"full_name":"Cr4N3Se2_ABC_HM","name":"Cr4N3Se2","n":3,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.014,"d":10.169,"VBM_PBE":-0.07,"CBM_PBE":-0.07,"Eg_PBE":0.0,"VBM_PBE0":-0.575,"CBM_PBE0":-0.575,"Eg_PBE0":0.0,"IsGap":0,"e":-73.305,"e_rel":0.0},{"full_name":"Cr4N3Se2_ABC_HMX","name":"Cr4N3Se2","n":3,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":2.991,"d":10.224,"VBM_PBE":0.084,"CBM_PBE":0.084,"Eg_PBE":0.0,"VBM_PBE0":-0.388,"CBM_PBE0":-0.388,"Eg_PBE0":0.0,"IsGap":0,"e":-73.358,"e_rel":-0.053},{"full_name":"Cr4N3Se2_ABC_HX","name":"Cr4N3Se2","n":3,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":2.972,"d":10.471,"VBM_PBE":0.135,"CBM_PBE":0.135,"Eg_PBE":0.0,"VBM_PBE0":-0.367,"CBM_PBE0":-0.367,"Eg_PBE0":0.0,"IsGap":0,"e":-73.423,"e_rel":-0.118},{"full_name":"Cr4N3Se2_ABA_H","name":"Cr4N3Se2","n":3,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.796,"d":11.216,"VBM_PBE":1.09,"CBM_PBE":1.09,"Eg_PBE":0.0,"VBM_PBE0":1.078,"CBM_PBE0":1.078,"Eg_PBE0":0.0,"IsGap":0,"e":-73.288,"e_rel":0.017},{"full_name":"Cr4N3Se2_ABA_HMX","name":"Cr4N3Se2","n":3,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.804,"d":11.161,"VBM_PBE":1.248,"CBM_PBE":1.248,"Eg_PBE":0.0,"VBM_PBE0":0.993,"CBM_PBE0":0.993,"Eg_PBE0":0.0,"IsGap":0,"e":-73.336,"e_rel":-0.031},{"full_name":"Cr4N3Se2_ABA_HX","name":"Cr4N3Se2","n":3,"M_label":"Cr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.811,"d":11.11,"VBM_PBE":1.219,"CBM_PBE":1.219,"Eg_PBE":0.0,"VBM_PBE0":1.271,"CBM_PBE0":1.271,"Eg_PBE0":0.0,"IsGap":0,"e":-73.384,"e_rel":-0.079},{"full_name":"Hf4N3Se2_ABC_HM","name":"Hf4N3Se2","n":3,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.312,"d":11.282,"VBM_PBE":-0.722,"CBM_PBE":-0.722,"Eg_PBE":0.0,"VBM_PBE0":-0.931,"CBM_PBE0":-0.931,"Eg_PBE0":0.0,"IsGap":0,"e":-85.323,"e_rel":0.0},{"full_name":"Hf4N3Se2_ABC_HMX","name":"Hf4N3Se2","n":3,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.309,"d":11.315,"VBM_PBE":-0.933,"CBM_PBE":-0.933,"Eg_PBE":0.0,"VBM_PBE0":-1.111,"CBM_PBE0":-1.111,"Eg_PBE0":0.0,"IsGap":0,"e":-85.224,"e_rel":0.099},{"full_name":"Hf4N3Se2_ABC_HX","name":"Hf4N3Se2","n":3,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.305,"d":11.348,"VBM_PBE":-1.147,"CBM_PBE":-1.147,"Eg_PBE":0.0,"VBM_PBE0":-1.321,"CBM_PBE0":-1.321,"Eg_PBE0":0.0,"IsGap":0,"e":-85.114,"e_rel":0.21},{"full_name":"Hf4N3Se2_ABA_H","name":"Hf4N3Se2","n":3,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.258,"d":12.108,"VBM_PBE":-0.306,"CBM_PBE":-0.306,"Eg_PBE":0.0,"VBM_PBE0":-0.259,"CBM_PBE0":-0.259,"Eg_PBE0":0.0,"IsGap":0,"e":-82.258,"e_rel":3.065},{"full_name":"Hf4N3Se2_ABA_HMX","name":"Hf4N3Se2","n":3,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.242,"d":12.181,"VBM_PBE":-0.508,"CBM_PBE":-0.508,"Eg_PBE":0.0,"VBM_PBE0":-0.639,"CBM_PBE0":-0.639,"Eg_PBE0":0.0,"IsGap":0,"e":-82.008,"e_rel":3.315},{"full_name":"Hf4N3Se2_ABA_HX","name":"Hf4N3Se2","n":3,"M_label":"Hf","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.184,"d":12.506,"VBM_PBE":-0.565,"CBM_PBE":-0.565,"Eg_PBE":0.0,"VBM_PBE0":-0.756,"CBM_PBE0":-0.756,"Eg_PBE0":0.0,"IsGap":0,"e":-81.725,"e_rel":3.598},{"full_name":"Mo4N3Se2_ABC_HM","name":"Mo4N3Se2","n":3,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.002,"d":11.896,"VBM_PBE":1.27,"CBM_PBE":1.27,"Eg_PBE":0.0,"VBM_PBE0":1.209,"CBM_PBE0":1.209,"Eg_PBE0":0.0,"IsGap":0,"e":-76.216,"e_rel":0.0},{"full_name":"Mo4N3Se2_ABC_HMX","name":"Mo4N3Se2","n":3,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.017,"d":11.78,"VBM_PBE":1.535,"CBM_PBE":1.535,"Eg_PBE":0.0,"VBM_PBE0":1.444,"CBM_PBE0":1.444,"Eg_PBE0":0.0,"IsGap":0,"e":-76.577,"e_rel":-0.361},{"full_name":"Mo4N3Se2_ABC_HX","name":"Mo4N3Se2","n":3,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.028,"d":11.669,"VBM_PBE":1.674,"CBM_PBE":1.674,"Eg_PBE":0.0,"VBM_PBE0":1.796,"CBM_PBE0":1.796,"Eg_PBE0":0.0,"IsGap":0,"e":-76.934,"e_rel":-0.718},{"full_name":"Mo4N3Se2_ABA_H","name":"Mo4N3Se2","n":3,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.968,"d":12.17,"VBM_PBE":1.236,"CBM_PBE":1.236,"Eg_PBE":0.0,"VBM_PBE0":1.131,"CBM_PBE0":1.131,"Eg_PBE0":0.0,"IsGap":0,"e":-77.967,"e_rel":-1.751},{"full_name":"Mo4N3Se2_ABA_HMX","name":"Mo4N3Se2","n":3,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.983,"d":12.077,"VBM_PBE":1.359,"CBM_PBE":1.359,"Eg_PBE":0.0,"VBM_PBE0":1.396,"CBM_PBE0":1.396,"Eg_PBE0":0.0,"IsGap":0,"e":-77.906,"e_rel":-1.69},{"full_name":"Mo4N3Se2_ABA_HX","name":"Mo4N3Se2","n":3,"M_label":"Mo","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.987,"d":12.037,"VBM_PBE":1.498,"CBM_PBE":1.498,"Eg_PBE":0.0,"VBM_PBE0":1.671,"CBM_PBE0":1.671,"Eg_PBE0":0.0,"IsGap":0,"e":-77.888,"e_rel":-1.672},{"full_name":"Nb4N3Se2_ABC_HM","name":"Nb4N3Se2","n":3,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.245,"d":10.996,"VBM_PBE":-0.302,"CBM_PBE":-0.302,"Eg_PBE":0.0,"VBM_PBE0":-0.346,"CBM_PBE0":-0.346,"Eg_PBE0":0.0,"IsGap":0,"e":-79.908,"e_rel":0.0},{"full_name":"Nb4N3Se2_ABC_HMX","name":"Nb4N3Se2","n":3,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.22,"d":11.137,"VBM_PBE":-0.469,"CBM_PBE":-0.469,"Eg_PBE":0.0,"VBM_PBE0":-0.488,"CBM_PBE0":-0.488,"Eg_PBE0":0.0,"IsGap":0,"e":-80.072,"e_rel":-0.165},{"full_name":"Nb4N3Se2_ABC_HX","name":"Nb4N3Se2","n":3,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.202,"d":11.244,"VBM_PBE":-0.57,"CBM_PBE":-0.57,"Eg_PBE":0.0,"VBM_PBE0":-0.723,"CBM_PBE0":-0.723,"Eg_PBE0":0.0,"IsGap":0,"e":-80.264,"e_rel":-0.356},{"full_name":"Nb4N3Se2_ABA_H","name":"Nb4N3Se2","n":3,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.067,"d":12.383,"VBM_PBE":-0.431,"CBM_PBE":-0.431,"Eg_PBE":0.0,"VBM_PBE0":-0.68,"CBM_PBE0":-0.68,"Eg_PBE0":0.0,"IsGap":0,"e":-79.665,"e_rel":0.242},{"full_name":"Nb4N3Se2_ABA_HMX","name":"Nb4N3Se2","n":3,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.075,"d":12.324,"VBM_PBE":-0.501,"CBM_PBE":-0.501,"Eg_PBE":0.0,"VBM_PBE0":-0.759,"CBM_PBE0":-0.759,"Eg_PBE0":0.0,"IsGap":0,"e":-79.882,"e_rel":0.025},{"full_name":"Nb4N3Se2_ABA_HX","name":"Nb4N3Se2","n":3,"M_label":"Nb","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.083,"d":12.255,"VBM_PBE":-0.61,"CBM_PBE":-0.61,"Eg_PBE":0.0,"VBM_PBE0":-0.878,"CBM_PBE0":-0.878,"Eg_PBE0":0.0,"IsGap":0,"e":-80.101,"e_rel":-0.194},{"full_name":"Sc4N3Se2_ABC_HM","name":"Sc4N3Se2","n":3,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.249,"d":11.555,"VBM_PBE":-1.355,"CBM_PBE":-1.355,"Eg_PBE":0.0,"VBM_PBE0":-1.457,"CBM_PBE0":-1.457,"Eg_PBE0":0.0,"IsGap":0,"e":-71.724,"e_rel":0.0},{"full_name":"Sc4N3Se2_ABC_HMX","name":"Sc4N3Se2","n":3,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.235,"d":11.673,"VBM_PBE":-1.314,"CBM_PBE":-1.314,"Eg_PBE":0.0,"VBM_PBE0":-1.409,"CBM_PBE0":-1.409,"Eg_PBE0":0.0,"IsGap":0,"e":-71.38,"e_rel":0.345},{"full_name":"Sc4N3Se2_ABC_HX","name":"Sc4N3Se2","n":3,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.22,"d":11.778,"VBM_PBE":-1.273,"CBM_PBE":-1.273,"Eg_PBE":0.0,"VBM_PBE0":-1.385,"CBM_PBE0":-1.385,"Eg_PBE0":0.0,"IsGap":0,"e":-71.043,"e_rel":0.681},{"full_name":"Sc4N3Se2_ABA_H","name":"Sc4N3Se2","n":3,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.191,"d":12.278,"VBM_PBE":-1.169,"CBM_PBE":-1.169,"Eg_PBE":0.0,"VBM_PBE0":-1.296,"CBM_PBE0":-1.296,"Eg_PBE0":0.0,"IsGap":0,"e":-68.656,"e_rel":3.068},{"full_name":"Sc4N3Se2_ABA_HMX","name":"Sc4N3Se2","n":3,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.176,"d":12.372,"VBM_PBE":-1.144,"CBM_PBE":-1.144,"Eg_PBE":0.0,"VBM_PBE0":-1.204,"CBM_PBE0":-1.204,"Eg_PBE0":0.0,"IsGap":0,"e":-68.372,"e_rel":3.353},{"full_name":"Sc4N3Se2_ABA_HX","name":"Sc4N3Se2","n":3,"M_label":"Sc","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.159,"d":12.477,"VBM_PBE":-1.114,"CBM_PBE":-1.114,"Eg_PBE":0.0,"VBM_PBE0":-1.176,"CBM_PBE0":-1.176,"Eg_PBE0":0.0,"IsGap":0,"e":-68.095,"e_rel":3.63},{"full_name":"Ta4N3Se2_ABC_HM","name":"Ta4N3Se2","n":3,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.236,"d":10.88,"VBM_PBE":0.342,"CBM_PBE":0.342,"Eg_PBE":0.0,"VBM_PBE0":0.382,"CBM_PBE0":0.382,"Eg_PBE0":0.0,"IsGap":0,"e":-86.686,"e_rel":0.0},{"full_name":"Ta4N3Se2_ABC_HMX","name":"Ta4N3Se2","n":3,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.187,"d":11.187,"VBM_PBE":0.188,"CBM_PBE":0.188,"Eg_PBE":0.0,"VBM_PBE0":0.111,"CBM_PBE0":0.111,"Eg_PBE0":0.0,"IsGap":0,"e":-86.844,"e_rel":-0.159},{"full_name":"Ta4N3Se2_ABC_HX","name":"Ta4N3Se2","n":3,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.177,"d":11.254,"VBM_PBE":0.048,"CBM_PBE":0.048,"Eg_PBE":0.0,"VBM_PBE0":-0.153,"CBM_PBE0":-0.153,"Eg_PBE0":0.0,"IsGap":0,"e":-87.093,"e_rel":-0.407},{"full_name":"Ta4N3Se2_ABA_H","name":"Ta4N3Se2","n":3,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.048,"d":12.382,"VBM_PBE":-0.106,"CBM_PBE":-0.106,"Eg_PBE":0.0,"VBM_PBE0":-0.341,"CBM_PBE0":-0.341,"Eg_PBE0":0.0,"IsGap":0,"e":-86.704,"e_rel":-0.019},{"full_name":"Ta4N3Se2_ABA_HMX","name":"Ta4N3Se2","n":3,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.058,"d":12.308,"VBM_PBE":-0.222,"CBM_PBE":-0.222,"Eg_PBE":0.0,"VBM_PBE0":-0.503,"CBM_PBE0":-0.503,"Eg_PBE0":0.0,"IsGap":0,"e":-86.949,"e_rel":-0.264},{"full_name":"Ta4N3Se2_ABA_HX","name":"Ta4N3Se2","n":3,"M_label":"Ta","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.067,"d":12.241,"VBM_PBE":-0.366,"CBM_PBE":-0.366,"Eg_PBE":0.0,"VBM_PBE0":-0.7,"CBM_PBE0":-0.7,"Eg_PBE0":0.0,"IsGap":0,"e":-87.205,"e_rel":-0.519},{"full_name":"Ti4N3Se2_ABC_HM","name":"Ti4N3Se2","n":3,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.102,"d":10.719,"VBM_PBE":-0.355,"CBM_PBE":-0.355,"Eg_PBE":0.0,"VBM_PBE0":-0.462,"CBM_PBE0":-0.462,"Eg_PBE0":0.0,"IsGap":0,"e":-76.442,"e_rel":0.0},{"full_name":"Ti4N3Se2_ABC_HMX","name":"Ti4N3Se2","n":3,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.101,"d":10.73,"VBM_PBE":-0.517,"CBM_PBE":-0.517,"Eg_PBE":0.0,"VBM_PBE0":-0.649,"CBM_PBE0":-0.649,"Eg_PBE0":0.0,"IsGap":0,"e":-76.254,"e_rel":0.187},{"full_name":"Ti4N3Se2_ABC_HX","name":"Ti4N3Se2","n":3,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.096,"d":10.768,"VBM_PBE":-0.697,"CBM_PBE":-0.697,"Eg_PBE":0.0,"VBM_PBE0":-0.855,"CBM_PBE0":-0.855,"Eg_PBE0":0.0,"IsGap":0,"e":-76.056,"e_rel":0.386},{"full_name":"Ti4N3Se2_ABA_H","name":"Ti4N3Se2","n":3,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.043,"d":11.519,"VBM_PBE":0.063,"CBM_PBE":0.063,"Eg_PBE":0.0,"VBM_PBE0":-0.015,"CBM_PBE0":-0.015,"Eg_PBE0":0.0,"IsGap":0,"e":-73.804,"e_rel":2.638},{"full_name":"Ti4N3Se2_ABA_HMX","name":"Ti4N3Se2","n":3,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.017,"d":11.669,"VBM_PBE":-0.057,"CBM_PBE":-0.057,"Eg_PBE":0.0,"VBM_PBE0":-0.146,"CBM_PBE0":-0.146,"Eg_PBE0":0.0,"IsGap":0,"e":-73.558,"e_rel":2.884},{"full_name":"Ti4N3Se2_ABA_HX","name":"Ti4N3Se2","n":3,"M_label":"Ti","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.994,"d":11.808,"VBM_PBE":-0.061,"CBM_PBE":-0.061,"Eg_PBE":0.0,"VBM_PBE0":0.068,"CBM_PBE0":0.068,"Eg_PBE0":0.0,"IsGap":0,"e":-73.331,"e_rel":3.11},{"full_name":"V4N3Se2_ABC_HM","name":"V4N3Se2","n":3,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.01,"d":10.363,"VBM_PBE":0.072,"CBM_PBE":0.072,"Eg_PBE":0.0,"VBM_PBE0":-0.228,"CBM_PBE0":-0.228,"Eg_PBE0":0.0,"IsGap":0,"e":-76.047,"e_rel":0.0},{"full_name":"V4N3Se2_ABC_HMX","name":"V4N3Se2","n":3,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":2.997,"d":10.44,"VBM_PBE":0.055,"CBM_PBE":0.055,"Eg_PBE":0.0,"VBM_PBE0":-0.201,"CBM_PBE0":-0.201,"Eg_PBE0":0.0,"IsGap":0,"e":-75.946,"e_rel":0.101},{"full_name":"V4N3Se2_ABC_HX","name":"V4N3Se2","n":3,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":2.977,"d":10.527,"VBM_PBE":-0.041,"CBM_PBE":-0.041,"Eg_PBE":0.0,"VBM_PBE0":-0.306,"CBM_PBE0":0.054,"Eg_PBE0":0.36,"IsGap":1,"e":-75.911,"e_rel":0.137},{"full_name":"V4N3Se2_ABA_H","name":"V4N3Se2","n":3,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.866,"d":11.426,"VBM_PBE":0.31,"CBM_PBE":0.31,"Eg_PBE":0.0,"VBM_PBE0":0.457,"CBM_PBE0":0.457,"Eg_PBE0":0.0,"IsGap":0,"e":-75.391,"e_rel":0.656},{"full_name":"V4N3Se2_ABA_HMX","name":"V4N3Se2","n":3,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.872,"d":11.38,"VBM_PBE":0.203,"CBM_PBE":0.203,"Eg_PBE":0.0,"VBM_PBE0":0.229,"CBM_PBE0":0.229,"Eg_PBE0":0.0,"IsGap":0,"e":-75.479,"e_rel":0.569},{"full_name":"V4N3Se2_ABA_HX","name":"V4N3Se2","n":3,"M_label":"V","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.879,"d":11.328,"VBM_PBE":0.075,"CBM_PBE":0.075,"Eg_PBE":0.0,"VBM_PBE0":-0.005,"CBM_PBE0":-0.005,"Eg_PBE0":0.0,"IsGap":0,"e":-75.555,"e_rel":0.492},{"full_name":"W4N3Se2_ABC_HM","name":"W4N3Se2","n":3,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":2.949,"d":12.419,"VBM_PBE":1.297,"CBM_PBE":1.297,"Eg_PBE":0.0,"VBM_PBE0":1.263,"CBM_PBE0":1.263,"Eg_PBE0":0.0,"IsGap":0,"e":-82.682,"e_rel":0.0},{"full_name":"W4N3Se2_ABC_HMX","name":"W4N3Se2","n":3,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":2.966,"d":12.298,"VBM_PBE":1.535,"CBM_PBE":1.535,"Eg_PBE":0.0,"VBM_PBE0":1.601,"CBM_PBE0":1.601,"Eg_PBE0":0.0,"IsGap":0,"e":-83.008,"e_rel":-0.326},{"full_name":"W4N3Se2_ABC_HX","name":"W4N3Se2","n":3,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":2.971,"d":12.229,"VBM_PBE":1.805,"CBM_PBE":1.805,"Eg_PBE":0.0,"VBM_PBE0":1.949,"CBM_PBE0":1.949,"Eg_PBE0":0.0,"IsGap":0,"e":-83.285,"e_rel":-0.603},{"full_name":"W4N3Se2_ABA_H","name":"W4N3Se2","n":3,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":2.966,"d":12.342,"VBM_PBE":1.195,"CBM_PBE":1.195,"Eg_PBE":0.0,"VBM_PBE0":1.073,"CBM_PBE0":1.073,"Eg_PBE0":0.0,"IsGap":0,"e":-84.77,"e_rel":-2.088},{"full_name":"W4N3Se2_ABA_HMX","name":"W4N3Se2","n":3,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":2.978,"d":12.242,"VBM_PBE":1.31,"CBM_PBE":1.31,"Eg_PBE":0.0,"VBM_PBE0":1.255,"CBM_PBE0":1.255,"Eg_PBE0":0.0,"IsGap":0,"e":-84.692,"e_rel":-2.01},{"full_name":"W4N3Se2_ABA_HX","name":"W4N3Se2","n":3,"M_label":"W","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":2.978,"d":12.215,"VBM_PBE":1.545,"CBM_PBE":1.545,"Eg_PBE":0.0,"VBM_PBE0":1.638,"CBM_PBE0":1.638,"Eg_PBE0":0.0,"IsGap":0,"e":-84.67,"e_rel":-1.988},{"full_name":"Y4N3Se2_ABC_HM","name":"Y4N3Se2","n":3,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.525,"d":12.408,"VBM_PBE":-2.104,"CBM_PBE":-2.104,"Eg_PBE":0.0,"VBM_PBE0":-2.333,"CBM_PBE0":-2.333,"Eg_PBE0":0.0,"IsGap":0,"e":-70.974,"e_rel":0.0},{"full_name":"Y4N3Se2_ABC_HMX","name":"Y4N3Se2","n":3,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.508,"d":12.506,"VBM_PBE":-2.058,"CBM_PBE":-2.058,"Eg_PBE":0.0,"VBM_PBE0":-2.365,"CBM_PBE0":-2.365,"Eg_PBE0":0.0,"IsGap":0,"e":-70.678,"e_rel":0.296},{"full_name":"Y4N3Se2_ABC_HX","name":"Y4N3Se2","n":3,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.491,"d":12.632,"VBM_PBE":-2.021,"CBM_PBE":-2.021,"Eg_PBE":0.0,"VBM_PBE0":-2.238,"CBM_PBE0":-2.238,"Eg_PBE0":0.0,"IsGap":0,"e":-70.392,"e_rel":0.582},{"full_name":"Y4N3Se2_ABA_H","name":"Y4N3Se2","n":3,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.457,"d":13.107,"VBM_PBE":-1.82,"CBM_PBE":-1.82,"Eg_PBE":0.0,"VBM_PBE0":-2.053,"CBM_PBE0":-2.053,"Eg_PBE0":0.0,"IsGap":0,"e":-68.05,"e_rel":2.924},{"full_name":"Y4N3Se2_ABA_HMX","name":"Y4N3Se2","n":3,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.456,"d":13.122,"VBM_PBE":-1.853,"CBM_PBE":-1.853,"Eg_PBE":0.0,"VBM_PBE0":-2.199,"CBM_PBE0":-2.199,"Eg_PBE0":0.0,"IsGap":0,"e":-67.839,"e_rel":3.135},{"full_name":"Y4N3Se2_ABA_HX","name":"Y4N3Se2","n":3,"M_label":"Y","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.422,"d":13.259,"VBM_PBE":-1.753,"CBM_PBE":-1.753,"Eg_PBE":0.0,"VBM_PBE0":-1.974,"CBM_PBE0":-1.974,"Eg_PBE0":0.0,"IsGap":0,"e":-67.605,"e_rel":3.37},{"full_name":"Zr4N3Se2_ABC_HM","name":"Zr4N3Se2","n":3,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HM","a":3.36,"d":11.466,"VBM_PBE":-1.056,"CBM_PBE":-1.056,"Eg_PBE":0.0,"VBM_PBE0":-1.201,"CBM_PBE0":-1.201,"Eg_PBE0":0.0,"IsGap":0,"e":-79.413,"e_rel":0.0},{"full_name":"Zr4N3Se2_ABC_HMX","name":"Zr4N3Se2","n":3,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HMX","a":3.352,"d":11.516,"VBM_PBE":-1.284,"CBM_PBE":-1.284,"Eg_PBE":0.0,"VBM_PBE0":-1.459,"CBM_PBE0":-1.459,"Eg_PBE0":0.0,"IsGap":0,"e":-79.305,"e_rel":0.109},{"full_name":"Zr4N3Se2_ABC_HX","name":"Zr4N3Se2","n":3,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABC","hollow_label":"HX","a":3.353,"d":11.524,"VBM_PBE":-1.472,"CBM_PBE":-1.472,"Eg_PBE":0.0,"VBM_PBE0":-1.64,"CBM_PBE0":-1.64,"Eg_PBE0":0.0,"IsGap":0,"e":-79.21,"e_rel":0.203},{"full_name":"Zr4N3Se2_ABA_H","name":"Zr4N3Se2","n":3,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"H","a":3.302,"d":12.252,"VBM_PBE":-0.727,"CBM_PBE":-0.727,"Eg_PBE":0.0,"VBM_PBE0":-0.716,"CBM_PBE0":-0.716,"Eg_PBE0":0.0,"IsGap":0,"e":-76.559,"e_rel":2.854},{"full_name":"Zr4N3Se2_ABA_HMX","name":"Zr4N3Se2","n":3,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HMX","a":3.289,"d":12.321,"VBM_PBE":-0.876,"CBM_PBE":-0.876,"Eg_PBE":0.0,"VBM_PBE0":-0.979,"CBM_PBE0":-0.979,"Eg_PBE0":0.0,"IsGap":0,"e":-76.366,"e_rel":3.047},{"full_name":"Zr4N3Se2_ABA_HX","name":"Zr4N3Se2","n":3,"M_label":"Zr","X_label":"N","T_label":"Se","stack_label":"ABA","hollow_label":"HX","a":3.277,"d":12.365,"VBM_PBE":-1.015,"CBM_PBE":-1.015,"Eg_PBE":0.0,"VBM_PBE0":-1.03,"CBM_PBE0":-1.03,"Eg_PBE0":0.0,"IsGap":0,"e":-76.182,"e_rel":3.232},{"full_name":"Cr4C3Te2_ABC_HM","name":"Cr4C3Te2","n":3,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.132,"d":10.278,"VBM_PBE":0.587,"CBM_PBE":0.587,"Eg_PBE":0.0,"VBM_PBE0":0.533,"CBM_PBE0":0.533,"Eg_PBE0":0.0,"IsGap":0,"e":-71.504,"e_rel":0.0},{"full_name":"Cr4C3Te2_ABC_HMX","name":"Cr4C3Te2","n":3,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.114,"d":10.343,"VBM_PBE":0.714,"CBM_PBE":0.714,"Eg_PBE":0.0,"VBM_PBE0":0.482,"CBM_PBE0":0.482,"Eg_PBE0":0.0,"IsGap":0,"e":-71.302,"e_rel":0.202},{"full_name":"Cr4C3Te2_ABC_HX","name":"Cr4C3Te2","n":3,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.079,"d":10.573,"VBM_PBE":0.502,"CBM_PBE":0.502,"Eg_PBE":0.0,"VBM_PBE0":0.4,"CBM_PBE0":0.4,"Eg_PBE0":0.0,"IsGap":0,"e":-71.094,"e_rel":0.41},{"full_name":"Cr4C3Te2_ABA_H","name":"Cr4C3Te2","n":3,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":2.924,"d":11.822,"VBM_PBE":0.773,"CBM_PBE":0.773,"Eg_PBE":0.0,"VBM_PBE0":0.498,"CBM_PBE0":0.498,"Eg_PBE0":0.0,"IsGap":0,"e":-69.423,"e_rel":2.081},{"full_name":"Cr4C3Te2_ABA_HMX","name":"Cr4C3Te2","n":3,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":2.95,"d":11.595,"VBM_PBE":0.95,"CBM_PBE":0.95,"Eg_PBE":0.0,"VBM_PBE0":1.023,"CBM_PBE0":1.023,"Eg_PBE0":0.0,"IsGap":0,"e":-69.506,"e_rel":1.998},{"full_name":"Cr4C3Te2_ABA_HX","name":"Cr4C3Te2","n":3,"M_label":"Cr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":2.951,"d":11.429,"VBM_PBE":1.915,"CBM_PBE":1.915,"Eg_PBE":0.0,"VBM_PBE0":1.806,"CBM_PBE0":2.154,"Eg_PBE0":0.348,"IsGap":1,"e":-69.469,"e_rel":2.035},{"full_name":"Hf4C3Te2_ABC_HM","name":"Hf4C3Te2","n":3,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.372,"d":12.187,"VBM_PBE":-0.22,"CBM_PBE":-0.22,"Eg_PBE":0.0,"VBM_PBE0":-0.336,"CBM_PBE0":-0.336,"Eg_PBE0":0.0,"IsGap":0,"e":-81.516,"e_rel":0.0},{"full_name":"Hf4C3Te2_ABC_HMX","name":"Hf4C3Te2","n":3,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.367,"d":12.218,"VBM_PBE":2.057,"CBM_PBE":2.057,"Eg_PBE":0.0,"VBM_PBE0":2.011,"CBM_PBE0":2.011,"Eg_PBE0":0.0,"IsGap":0,"e":-81.248,"e_rel":0.268},{"full_name":"Hf4C3Te2_ABC_HX","name":"Hf4C3Te2","n":3,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.353,"d":12.34,"VBM_PBE":0.019,"CBM_PBE":0.019,"Eg_PBE":0.0,"VBM_PBE0":-0.094,"CBM_PBE0":-0.094,"Eg_PBE0":0.0,"IsGap":0,"e":-80.965,"e_rel":0.55},{"full_name":"Hf4C3Te2_ABA_H","name":"Hf4C3Te2","n":3,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.339,"d":12.955,"VBM_PBE":-0.057,"CBM_PBE":-0.057,"Eg_PBE":0.0,"VBM_PBE0":-0.174,"CBM_PBE0":-0.174,"Eg_PBE0":0.0,"IsGap":0,"e":-77.01,"e_rel":4.505},{"full_name":"Hf4C3Te2_ABA_HMX","name":"Hf4C3Te2","n":3,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.32,"d":13.065,"VBM_PBE":0.026,"CBM_PBE":0.026,"Eg_PBE":0.0,"VBM_PBE0":-0.123,"CBM_PBE0":-0.123,"Eg_PBE0":0.0,"IsGap":0,"e":-76.759,"e_rel":4.757},{"full_name":"Hf4C3Te2_ABA_HX","name":"Hf4C3Te2","n":3,"M_label":"Hf","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.309,"d":13.135,"VBM_PBE":0.072,"CBM_PBE":0.072,"Eg_PBE":0.0,"VBM_PBE0":-0.012,"CBM_PBE0":-0.012,"Eg_PBE0":0.0,"IsGap":0,"e":-76.526,"e_rel":4.99},{"full_name":"Mo4C3Te2_ABC_HM","name":"Mo4C3Te2","n":3,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.211,"d":11.543,"VBM_PBE":0.88,"CBM_PBE":0.88,"Eg_PBE":0.0,"VBM_PBE0":0.809,"CBM_PBE0":0.809,"Eg_PBE0":0.0,"IsGap":0,"e":-76.637,"e_rel":0.0},{"full_name":"Mo4C3Te2_ABC_HMX","name":"Mo4C3Te2","n":3,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.204,"d":11.481,"VBM_PBE":3.551,"CBM_PBE":3.551,"Eg_PBE":0.0,"VBM_PBE0":3.504,"CBM_PBE0":3.504,"Eg_PBE0":0.0,"IsGap":0,"e":-76.585,"e_rel":0.052},{"full_name":"Mo4C3Te2_ABC_HX","name":"Mo4C3Te2","n":3,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.198,"d":11.452,"VBM_PBE":0.925,"CBM_PBE":0.925,"Eg_PBE":0.0,"VBM_PBE0":0.909,"CBM_PBE0":0.909,"Eg_PBE0":0.0,"IsGap":0,"e":-76.592,"e_rel":0.045},{"full_name":"Mo4C3Te2_ABA_H","name":"Mo4C3Te2","n":3,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.054,"d":12.594,"VBM_PBE":1.003,"CBM_PBE":1.003,"Eg_PBE":0.0,"VBM_PBE0":0.898,"CBM_PBE0":0.898,"Eg_PBE0":0.0,"IsGap":0,"e":-76.065,"e_rel":0.572},{"full_name":"Mo4C3Te2_ABA_HMX","name":"Mo4C3Te2","n":3,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.07,"d":12.48,"VBM_PBE":1.633,"CBM_PBE":1.633,"Eg_PBE":0.0,"VBM_PBE0":1.561,"CBM_PBE0":1.561,"Eg_PBE0":0.0,"IsGap":0,"e":-76.219,"e_rel":0.418},{"full_name":"Mo4C3Te2_ABA_HX","name":"Mo4C3Te2","n":3,"M_label":"Mo","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.08,"d":12.381,"VBM_PBE":0.694,"CBM_PBE":0.694,"Eg_PBE":0.0,"VBM_PBE0":0.614,"CBM_PBE0":0.614,"Eg_PBE0":0.0,"IsGap":0,"e":-76.404,"e_rel":0.232},{"full_name":"Nb4C3Te2_ABC_HM","name":"Nb4C3Te2","n":3,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.289,"d":11.721,"VBM_PBE":0.074,"CBM_PBE":0.074,"Eg_PBE":0.0,"VBM_PBE0":0.052,"CBM_PBE0":0.24,"Eg_PBE0":0.188,"IsGap":1,"e":-78.215,"e_rel":0.0},{"full_name":"Nb4C3Te2_ABC_HMX","name":"Nb4C3Te2","n":3,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.284,"d":11.725,"VBM_PBE":0.109,"CBM_PBE":0.109,"Eg_PBE":0.0,"VBM_PBE0":0.239,"CBM_PBE0":0.239,"Eg_PBE0":0.0,"IsGap":0,"e":-78.257,"e_rel":-0.042},{"full_name":"Nb4C3Te2_ABC_HX","name":"Nb4C3Te2","n":3,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.282,"d":11.714,"VBM_PBE":0.404,"CBM_PBE":0.404,"Eg_PBE":0.0,"VBM_PBE0":0.546,"CBM_PBE0":0.546,"Eg_PBE0":0.0,"IsGap":0,"e":-78.292,"e_rel":-0.077},{"full_name":"Nb4C3Te2_ABA_H","name":"Nb4C3Te2","n":3,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.136,"d":13.249,"VBM_PBE":0.662,"CBM_PBE":0.662,"Eg_PBE":0.0,"VBM_PBE0":0.595,"CBM_PBE0":0.595,"Eg_PBE0":0.0,"IsGap":0,"e":-74.857,"e_rel":3.358},{"full_name":"Nb4C3Te2_ABA_HMX","name":"Nb4C3Te2","n":3,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.14,"d":13.214,"VBM_PBE":0.893,"CBM_PBE":0.893,"Eg_PBE":0.0,"VBM_PBE0":0.788,"CBM_PBE0":0.788,"Eg_PBE0":0.0,"IsGap":0,"e":-74.893,"e_rel":3.321},{"full_name":"Nb4C3Te2_ABA_HX","name":"Nb4C3Te2","n":3,"M_label":"Nb","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.138,"d":13.227,"VBM_PBE":0.526,"CBM_PBE":0.526,"Eg_PBE":0.0,"VBM_PBE0":0.398,"CBM_PBE0":0.398,"Eg_PBE0":0.0,"IsGap":0,"e":-74.956,"e_rel":3.259},{"full_name":"Sc4C3Te2_ABC_HM","name":"Sc4C3Te2","n":3,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.345,"d":12.744,"VBM_PBE":-0.712,"CBM_PBE":-0.712,"Eg_PBE":0.0,"VBM_PBE0":-0.917,"CBM_PBE0":-0.917,"Eg_PBE0":0.0,"IsGap":0,"e":-63.639,"e_rel":0.0},{"full_name":"Sc4C3Te2_ABC_HMX","name":"Sc4C3Te2","n":3,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.329,"d":12.9,"VBM_PBE":1.278,"CBM_PBE":1.278,"Eg_PBE":0.0,"VBM_PBE0":1.09,"CBM_PBE0":1.09,"Eg_PBE0":0.0,"IsGap":0,"e":-63.436,"e_rel":0.203},{"full_name":"Sc4C3Te2_ABC_HX","name":"Sc4C3Te2","n":3,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.321,"d":13.016,"VBM_PBE":-0.796,"CBM_PBE":-0.796,"Eg_PBE":0.0,"VBM_PBE0":-1.001,"CBM_PBE0":-1.001,"Eg_PBE0":0.0,"IsGap":0,"e":-63.232,"e_rel":0.407},{"full_name":"Sc4C3Te2_ABA_H","name":"Sc4C3Te2","n":3,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.324,"d":13.261,"VBM_PBE":-0.573,"CBM_PBE":-0.573,"Eg_PBE":0.0,"VBM_PBE0":-0.734,"CBM_PBE0":-0.734,"Eg_PBE0":0.0,"IsGap":0,"e":-60.631,"e_rel":3.008},{"full_name":"Sc4C3Te2_ABA_HMX","name":"Sc4C3Te2","n":3,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.354,"d":13.04,"VBM_PBE":1.409,"CBM_PBE":1.409,"Eg_PBE":0.0,"VBM_PBE0":1.191,"CBM_PBE0":1.191,"Eg_PBE0":0.0,"IsGap":0,"e":-60.5,"e_rel":3.139},{"full_name":"Sc4C3Te2_ABA_HX","name":"Sc4C3Te2","n":3,"M_label":"Sc","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.337,"d":13.208,"VBM_PBE":-0.582,"CBM_PBE":-0.582,"Eg_PBE":0.0,"VBM_PBE0":-0.772,"CBM_PBE0":-0.772,"Eg_PBE0":0.0,"IsGap":0,"e":-60.334,"e_rel":3.305},{"full_name":"Ta4C3Te2_ABC_HM","name":"Ta4C3Te2","n":3,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.285,"d":11.597,"VBM_PBE":0.737,"CBM_PBE":0.737,"Eg_PBE":0.0,"VBM_PBE0":0.87,"CBM_PBE0":0.908,"Eg_PBE0":0.038,"IsGap":1,"e":-85.499,"e_rel":0.0},{"full_name":"Ta4C3Te2_ABC_HMX","name":"Ta4C3Te2","n":3,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.274,"d":11.632,"VBM_PBE":0.667,"CBM_PBE":0.667,"Eg_PBE":0.0,"VBM_PBE0":0.815,"CBM_PBE0":0.815,"Eg_PBE0":0.0,"IsGap":0,"e":-85.535,"e_rel":-0.036},{"full_name":"Ta4C3Te2_ABC_HX","name":"Ta4C3Te2","n":3,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.271,"d":11.647,"VBM_PBE":0.441,"CBM_PBE":0.441,"Eg_PBE":0.0,"VBM_PBE0":0.608,"CBM_PBE0":0.608,"Eg_PBE0":0.0,"IsGap":0,"e":-85.572,"e_rel":-0.073},{"full_name":"Ta4C3Te2_ABA_H","name":"Ta4C3Te2","n":3,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.113,"d":13.261,"VBM_PBE":0.763,"CBM_PBE":0.763,"Eg_PBE":0.0,"VBM_PBE0":0.679,"CBM_PBE0":0.679,"Eg_PBE0":0.0,"IsGap":0,"e":-82.099,"e_rel":3.4},{"full_name":"Ta4C3Te2_ABA_HMX","name":"Ta4C3Te2","n":3,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.122,"d":13.194,"VBM_PBE":3.118,"CBM_PBE":3.118,"Eg_PBE":0.0,"VBM_PBE0":2.988,"CBM_PBE0":2.988,"Eg_PBE0":0.0,"IsGap":0,"e":-82.211,"e_rel":3.288},{"full_name":"Ta4C3Te2_ABA_HX","name":"Ta4C3Te2","n":3,"M_label":"Ta","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.124,"d":13.186,"VBM_PBE":0.759,"CBM_PBE":0.759,"Eg_PBE":0.0,"VBM_PBE0":0.609,"CBM_PBE0":0.609,"Eg_PBE0":0.0,"IsGap":0,"e":-82.305,"e_rel":3.194},{"full_name":"Ti4C3Te2_ABC_HM","name":"Ti4C3Te2","n":3,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.197,"d":11.447,"VBM_PBE":0.336,"CBM_PBE":0.336,"Eg_PBE":0.0,"VBM_PBE0":0.31,"CBM_PBE0":0.31,"Eg_PBE0":0.0,"IsGap":0,"e":-71.998,"e_rel":0.0},{"full_name":"Ti4C3Te2_ABC_HMX","name":"Ti4C3Te2","n":3,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.177,"d":11.607,"VBM_PBE":0.621,"CBM_PBE":0.621,"Eg_PBE":0.0,"VBM_PBE0":0.582,"CBM_PBE0":0.582,"Eg_PBE0":0.0,"IsGap":0,"e":-71.765,"e_rel":0.233},{"full_name":"Ti4C3Te2_ABC_HX","name":"Ti4C3Te2","n":3,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.16,"d":11.768,"VBM_PBE":0.429,"CBM_PBE":0.429,"Eg_PBE":0.0,"VBM_PBE0":0.424,"CBM_PBE0":0.424,"Eg_PBE0":0.0,"IsGap":0,"e":-71.549,"e_rel":0.449},{"full_name":"Ti4C3Te2_ABA_H","name":"Ti4C3Te2","n":3,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.175,"d":12.197,"VBM_PBE":0.342,"CBM_PBE":0.342,"Eg_PBE":0.0,"VBM_PBE0":0.263,"CBM_PBE0":0.263,"Eg_PBE0":0.0,"IsGap":0,"e":-68.092,"e_rel":3.906},{"full_name":"Ti4C3Te2_ABA_HMX","name":"Ti4C3Te2","n":3,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.16,"d":12.343,"VBM_PBE":0.449,"CBM_PBE":0.449,"Eg_PBE":0.0,"VBM_PBE0":0.459,"CBM_PBE0":0.459,"Eg_PBE0":0.0,"IsGap":0,"e":-67.855,"e_rel":4.143},{"full_name":"Ti4C3Te2_ABA_HX","name":"Ti4C3Te2","n":3,"M_label":"Ti","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.137,"d":12.562,"VBM_PBE":0.68,"CBM_PBE":0.68,"Eg_PBE":0.0,"VBM_PBE0":0.686,"CBM_PBE0":0.686,"Eg_PBE0":0.0,"IsGap":0,"e":-67.636,"e_rel":4.362},{"full_name":"V4C3Te2_ABC_HM","name":"V4C3Te2","n":3,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.13,"d":10.692,"VBM_PBE":0.55,"CBM_PBE":0.55,"Eg_PBE":0.0,"VBM_PBE0":0.711,"CBM_PBE0":0.711,"Eg_PBE0":0.0,"IsGap":0,"e":-73.047,"e_rel":0.0},{"full_name":"V4C3Te2_ABC_HMX","name":"V4C3Te2","n":3,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.113,"d":10.79,"VBM_PBE":1.039,"CBM_PBE":1.039,"Eg_PBE":0.0,"VBM_PBE0":1.075,"CBM_PBE0":1.075,"Eg_PBE0":0.0,"IsGap":0,"e":-72.879,"e_rel":0.168},{"full_name":"V4C3Te2_ABC_HX","name":"V4C3Te2","n":3,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.08,"d":10.999,"VBM_PBE":1.078,"CBM_PBE":1.078,"Eg_PBE":0.0,"VBM_PBE0":0.812,"CBM_PBE0":1.268,"Eg_PBE0":0.456,"IsGap":1,"e":-72.749,"e_rel":0.298},{"full_name":"V4C3Te2_ABA_H","name":"V4C3Te2","n":3,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.03,"d":11.953,"VBM_PBE":0.816,"CBM_PBE":0.816,"Eg_PBE":0.0,"VBM_PBE0":1.015,"CBM_PBE0":1.015,"Eg_PBE0":0.0,"IsGap":0,"e":-69.876,"e_rel":3.171},{"full_name":"V4C3Te2_ABA_HMX","name":"V4C3Te2","n":3,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.016,"d":12.025,"VBM_PBE":3.171,"CBM_PBE":3.171,"Eg_PBE":0.0,"VBM_PBE0":3.126,"CBM_PBE0":3.126,"Eg_PBE0":0.0,"IsGap":0,"e":-69.835,"e_rel":3.212},{"full_name":"V4C3Te2_ABA_HX","name":"V4C3Te2","n":3,"M_label":"V","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":2.997,"d":12.182,"VBM_PBE":0.927,"CBM_PBE":0.927,"Eg_PBE":0.0,"VBM_PBE0":0.862,"CBM_PBE0":0.862,"Eg_PBE0":0.0,"IsGap":0,"e":-69.797,"e_rel":3.25},{"full_name":"W4C3Te2_ABC_HM","name":"W4C3Te2","n":3,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.237,"d":11.393,"VBM_PBE":0.586,"CBM_PBE":0.586,"Eg_PBE":0.0,"VBM_PBE0":0.462,"CBM_PBE0":0.462,"Eg_PBE0":0.0,"IsGap":0,"e":-83.596,"e_rel":0.0},{"full_name":"W4C3Te2_ABC_HMX","name":"W4C3Te2","n":3,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.214,"d":11.476,"VBM_PBE":0.939,"CBM_PBE":0.939,"Eg_PBE":0.0,"VBM_PBE0":0.887,"CBM_PBE0":0.887,"Eg_PBE0":0.0,"IsGap":0,"e":-83.541,"e_rel":0.056},{"full_name":"W4C3Te2_ABC_HX","name":"W4C3Te2","n":3,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.198,"d":11.482,"VBM_PBE":0.77,"CBM_PBE":0.77,"Eg_PBE":0.0,"VBM_PBE0":0.747,"CBM_PBE0":0.747,"Eg_PBE0":0.0,"IsGap":0,"e":-83.564,"e_rel":0.032},{"full_name":"W4C3Te2_ABA_H","name":"W4C3Te2","n":3,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.058,"d":12.626,"VBM_PBE":1.785,"CBM_PBE":1.785,"Eg_PBE":0.0,"VBM_PBE0":1.841,"CBM_PBE0":1.841,"Eg_PBE0":0.0,"IsGap":0,"e":-83.867,"e_rel":-0.271},{"full_name":"W4C3Te2_ABA_HMX","name":"W4C3Te2","n":3,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.068,"d":12.541,"VBM_PBE":1.663,"CBM_PBE":1.663,"Eg_PBE":0.0,"VBM_PBE0":1.721,"CBM_PBE0":1.721,"Eg_PBE0":0.0,"IsGap":0,"e":-84.094,"e_rel":-0.497},{"full_name":"W4C3Te2_ABA_HX","name":"W4C3Te2","n":3,"M_label":"W","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.082,"d":12.441,"VBM_PBE":1.151,"CBM_PBE":1.151,"Eg_PBE":0.0,"VBM_PBE0":1.222,"CBM_PBE0":1.222,"Eg_PBE0":0.0,"IsGap":0,"e":-84.334,"e_rel":-0.738},{"full_name":"Y4C3Te2_ABC_HM","name":"Y4C3Te2","n":3,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.584,"d":13.739,"VBM_PBE":-1.415,"CBM_PBE":-1.415,"Eg_PBE":0.0,"VBM_PBE0":-1.656,"CBM_PBE0":-1.656,"Eg_PBE0":0.0,"IsGap":0,"e":-62.828,"e_rel":0.0},{"full_name":"Y4C3Te2_ABC_HMX","name":"Y4C3Te2","n":3,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.568,"d":13.854,"VBM_PBE":0.493,"CBM_PBE":0.493,"Eg_PBE":0.0,"VBM_PBE0":0.273,"CBM_PBE0":0.273,"Eg_PBE0":0.0,"IsGap":0,"e":-62.678,"e_rel":0.15},{"full_name":"Y4C3Te2_ABC_HX","name":"Y4C3Te2","n":3,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.557,"d":13.925,"VBM_PBE":-1.282,"CBM_PBE":-1.282,"Eg_PBE":0.0,"VBM_PBE0":-1.508,"CBM_PBE0":-1.508,"Eg_PBE0":0.0,"IsGap":0,"e":-62.534,"e_rel":0.294},{"full_name":"Y4C3Te2_ABA_H","name":"Y4C3Te2","n":3,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.527,"d":14.308,"VBM_PBE":-1.02,"CBM_PBE":-1.02,"Eg_PBE":0.0,"VBM_PBE0":-1.197,"CBM_PBE0":-1.197,"Eg_PBE0":0.0,"IsGap":0,"e":-60.115,"e_rel":2.713},{"full_name":"Y4C3Te2_ABA_HMX","name":"Y4C3Te2","n":3,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.516,"d":14.344,"VBM_PBE":-0.986,"CBM_PBE":-0.986,"Eg_PBE":0.0,"VBM_PBE0":-1.174,"CBM_PBE0":-1.174,"Eg_PBE0":0.0,"IsGap":0,"e":-59.982,"e_rel":2.846},{"full_name":"Y4C3Te2_ABA_HX","name":"Y4C3Te2","n":3,"M_label":"Y","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.527,"d":14.325,"VBM_PBE":-1.004,"CBM_PBE":-1.004,"Eg_PBE":0.0,"VBM_PBE0":-1.185,"CBM_PBE0":-1.185,"Eg_PBE0":0.0,"IsGap":0,"e":-59.84,"e_rel":2.988},{"full_name":"Zr4C3Te2_ABC_HM","name":"Zr4C3Te2","n":3,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.418,"d":12.359,"VBM_PBE":-0.478,"CBM_PBE":-0.478,"Eg_PBE":0.0,"VBM_PBE0":-0.631,"CBM_PBE0":-0.631,"Eg_PBE0":0.0,"IsGap":0,"e":-75.369,"e_rel":0.0},{"full_name":"Zr4C3Te2_ABC_HMX","name":"Zr4C3Te2","n":3,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.41,"d":12.423,"VBM_PBE":-0.389,"CBM_PBE":-0.389,"Eg_PBE":0.0,"VBM_PBE0":-0.434,"CBM_PBE0":-0.434,"Eg_PBE0":0.0,"IsGap":0,"e":-75.128,"e_rel":0.24},{"full_name":"Zr4C3Te2_ABC_HX","name":"Zr4C3Te2","n":3,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.395,"d":12.523,"VBM_PBE":-0.407,"CBM_PBE":-0.407,"Eg_PBE":0.0,"VBM_PBE0":-0.493,"CBM_PBE0":-0.493,"Eg_PBE0":0.0,"IsGap":0,"e":-74.884,"e_rel":0.485},{"full_name":"Zr4C3Te2_ABA_H","name":"Zr4C3Te2","n":3,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.38,"d":13.11,"VBM_PBE":-0.263,"CBM_PBE":-0.263,"Eg_PBE":0.0,"VBM_PBE0":-0.378,"CBM_PBE0":-0.378,"Eg_PBE0":0.0,"IsGap":0,"e":-71.129,"e_rel":4.24},{"full_name":"Zr4C3Te2_ABA_HMX","name":"Zr4C3Te2","n":3,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.363,"d":13.236,"VBM_PBE":-0.027,"CBM_PBE":-0.027,"Eg_PBE":0.0,"VBM_PBE0":-0.147,"CBM_PBE0":-0.147,"Eg_PBE0":0.0,"IsGap":0,"e":-70.936,"e_rel":4.433},{"full_name":"Zr4C3Te2_ABA_HX","name":"Zr4C3Te2","n":3,"M_label":"Zr","X_label":"C","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.344,"d":13.342,"VBM_PBE":0.003,"CBM_PBE":0.003,"Eg_PBE":0.0,"VBM_PBE0":-0.057,"CBM_PBE0":-0.057,"Eg_PBE0":0.0,"IsGap":0,"e":-70.76,"e_rel":4.609},{"full_name":"Cr4N3Te2_ABC_HM","name":"Cr4N3Te2","n":3,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.093,"d":10.451,"VBM_PBE":0.614,"CBM_PBE":0.614,"Eg_PBE":0.0,"VBM_PBE0":0.6,"CBM_PBE0":0.6,"Eg_PBE0":0.0,"IsGap":0,"e":-71.274,"e_rel":0.0},{"full_name":"Cr4N3Te2_ABC_HMX","name":"Cr4N3Te2","n":3,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.075,"d":10.766,"VBM_PBE":3.293,"CBM_PBE":3.293,"Eg_PBE":0.0,"VBM_PBE0":3.332,"CBM_PBE0":3.332,"Eg_PBE0":0.0,"IsGap":0,"e":-71.256,"e_rel":0.018},{"full_name":"Cr4N3Te2_ABC_HX","name":"Cr4N3Te2","n":3,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.06,"d":10.74,"VBM_PBE":0.77,"CBM_PBE":0.77,"Eg_PBE":0.0,"VBM_PBE0":0.972,"CBM_PBE0":0.972,"Eg_PBE0":0.0,"IsGap":0,"e":-71.131,"e_rel":0.143},{"full_name":"Cr4N3Te2_ABA_H","name":"Cr4N3Te2","n":3,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":2.894,"d":11.801,"VBM_PBE":1.585,"CBM_PBE":1.585,"Eg_PBE":0.0,"VBM_PBE0":2.756,"CBM_PBE0":2.756,"Eg_PBE0":0.0,"IsGap":0,"e":-69.772,"e_rel":1.502},{"full_name":"Cr4N3Te2_ABA_HMX","name":"Cr4N3Te2","n":3,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":2.903,"d":11.652,"VBM_PBE":3.884,"CBM_PBE":3.884,"Eg_PBE":0.0,"VBM_PBE0":4.096,"CBM_PBE0":4.096,"Eg_PBE0":0.0,"IsGap":0,"e":-69.73,"e_rel":1.544},{"full_name":"Cr4N3Te2_ABA_HX","name":"Cr4N3Te2","n":3,"M_label":"Cr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":2.903,"d":11.644,"VBM_PBE":3.911,"CBM_PBE":3.911,"Eg_PBE":0.0,"VBM_PBE0":4.342,"CBM_PBE0":4.342,"Eg_PBE0":0.0,"IsGap":0,"e":-69.684,"e_rel":1.59},{"full_name":"Hf4N3Te2_ABC_HM","name":"Hf4N3Te2","n":3,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.328,"d":11.842,"VBM_PBE":0.614,"CBM_PBE":0.614,"Eg_PBE":0.0,"VBM_PBE0":0.427,"CBM_PBE0":0.427,"Eg_PBE0":0.0,"IsGap":0,"e":-82.66,"e_rel":0.0},{"full_name":"Hf4N3Te2_ABC_HMX","name":"Hf4N3Te2","n":3,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.304,"d":12.034,"VBM_PBE":0.673,"CBM_PBE":0.673,"Eg_PBE":0.0,"VBM_PBE0":0.514,"CBM_PBE0":0.514,"Eg_PBE0":0.0,"IsGap":0,"e":-82.638,"e_rel":0.021},{"full_name":"Hf4N3Te2_ABC_HX","name":"Hf4N3Te2","n":3,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.289,"d":12.133,"VBM_PBE":0.124,"CBM_PBE":0.124,"Eg_PBE":0.0,"VBM_PBE0":-0.024,"CBM_PBE0":-0.024,"Eg_PBE0":0.0,"IsGap":0,"e":-82.62,"e_rel":0.04},{"full_name":"Hf4N3Te2_ABA_H","name":"Hf4N3Te2","n":3,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.207,"d":13.115,"VBM_PBE":1.092,"CBM_PBE":1.092,"Eg_PBE":0.0,"VBM_PBE0":0.976,"CBM_PBE0":0.976,"Eg_PBE0":0.0,"IsGap":0,"e":-79.337,"e_rel":3.322},{"full_name":"Hf4N3Te2_ABA_HMX","name":"Hf4N3Te2","n":3,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.183,"d":13.29,"VBM_PBE":0.897,"CBM_PBE":0.897,"Eg_PBE":0.0,"VBM_PBE0":0.661,"CBM_PBE0":0.661,"Eg_PBE0":0.0,"IsGap":0,"e":-79.339,"e_rel":3.321},{"full_name":"Hf4N3Te2_ABA_HX","name":"Hf4N3Te2","n":3,"M_label":"Hf","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.184,"d":13.308,"VBM_PBE":1.06,"CBM_PBE":1.06,"Eg_PBE":0.0,"VBM_PBE0":0.974,"CBM_PBE0":0.974,"Eg_PBE0":0.0,"IsGap":0,"e":-79.379,"e_rel":3.281},{"full_name":"Mo4N3Te2_ABC_HM","name":"Mo4N3Te2","n":3,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.217,"d":11.178,"VBM_PBE":3.726,"CBM_PBE":3.726,"Eg_PBE":0.0,"VBM_PBE0":3.787,"CBM_PBE0":3.787,"Eg_PBE0":0.0,"IsGap":0,"e":-74.437,"e_rel":0.0},{"full_name":"Mo4N3Te2_ABC_HMX","name":"Mo4N3Te2","n":3,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.248,"d":11.008,"VBM_PBE":3.814,"CBM_PBE":3.814,"Eg_PBE":0.0,"VBM_PBE0":3.832,"CBM_PBE0":3.832,"Eg_PBE0":0.0,"IsGap":0,"e":-74.584,"e_rel":-0.146},{"full_name":"Mo4N3Te2_ABC_HX","name":"Mo4N3Te2","n":3,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.238,"d":11.052,"VBM_PBE":2.459,"CBM_PBE":2.459,"Eg_PBE":0.0,"VBM_PBE0":2.311,"CBM_PBE0":2.311,"Eg_PBE0":0.0,"IsGap":0,"e":-74.64,"e_rel":-0.203},{"full_name":"Mo4N3Te2_ABA_H","name":"Mo4N3Te2","n":3,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.03,"d":12.53,"VBM_PBE":1.537,"CBM_PBE":1.537,"Eg_PBE":0.0,"VBM_PBE0":1.516,"CBM_PBE0":1.516,"Eg_PBE0":0.0,"IsGap":0,"e":-75.035,"e_rel":-0.597},{"full_name":"Mo4N3Te2_ABA_HMX","name":"Mo4N3Te2","n":3,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.033,"d":12.528,"VBM_PBE":1.697,"CBM_PBE":1.697,"Eg_PBE":0.0,"VBM_PBE0":1.706,"CBM_PBE0":1.706,"Eg_PBE0":0.0,"IsGap":0,"e":-74.954,"e_rel":-0.517},{"full_name":"Mo4N3Te2_ABA_HX","name":"Mo4N3Te2","n":3,"M_label":"Mo","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.044,"d":12.454,"VBM_PBE":2.291,"CBM_PBE":2.291,"Eg_PBE":0.0,"VBM_PBE0":2.3,"CBM_PBE0":2.3,"Eg_PBE0":0.0,"IsGap":0,"e":-74.884,"e_rel":-0.446},{"full_name":"Nb4N3Te2_ABC_HM","name":"Nb4N3Te2","n":3,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.298,"d":11.395,"VBM_PBE":0.445,"CBM_PBE":0.445,"Eg_PBE":0.0,"VBM_PBE0":0.394,"CBM_PBE0":0.394,"Eg_PBE0":0.0,"IsGap":0,"e":-77.682,"e_rel":0.0},{"full_name":"Nb4N3Te2_ABC_HMX","name":"Nb4N3Te2","n":3,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.289,"d":11.436,"VBM_PBE":2.778,"CBM_PBE":2.778,"Eg_PBE":0.0,"VBM_PBE0":2.733,"CBM_PBE0":2.733,"Eg_PBE0":0.0,"IsGap":0,"e":-77.599,"e_rel":0.083},{"full_name":"Nb4N3Te2_ABC_HX","name":"Nb4N3Te2","n":3,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.27,"d":11.495,"VBM_PBE":0.467,"CBM_PBE":0.467,"Eg_PBE":0.0,"VBM_PBE0":0.45,"CBM_PBE0":0.45,"Eg_PBE0":0.0,"IsGap":0,"e":-77.615,"e_rel":0.067},{"full_name":"Nb4N3Te2_ABA_H","name":"Nb4N3Te2","n":3,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.074,"d":13.141,"VBM_PBE":0.835,"CBM_PBE":0.835,"Eg_PBE":0.0,"VBM_PBE0":0.668,"CBM_PBE0":0.668,"Eg_PBE0":0.0,"IsGap":0,"e":-76.986,"e_rel":0.696},{"full_name":"Nb4N3Te2_ABA_HMX","name":"Nb4N3Te2","n":3,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.086,"d":13.052,"VBM_PBE":0.842,"CBM_PBE":0.842,"Eg_PBE":0.0,"VBM_PBE0":0.698,"CBM_PBE0":0.698,"Eg_PBE0":0.0,"IsGap":0,"e":-76.979,"e_rel":0.703},{"full_name":"Nb4N3Te2_ABA_HX","name":"Nb4N3Te2","n":3,"M_label":"Nb","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.101,"d":12.944,"VBM_PBE":0.735,"CBM_PBE":0.735,"Eg_PBE":0.0,"VBM_PBE0":0.538,"CBM_PBE0":0.538,"Eg_PBE0":0.0,"IsGap":0,"e":-76.989,"e_rel":0.693},{"full_name":"Sc4N3Te2_ABC_HM","name":"Sc4N3Te2","n":3,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.287,"d":12.082,"VBM_PBE":0.35,"CBM_PBE":0.35,"Eg_PBE":0.0,"VBM_PBE0":0.396,"CBM_PBE0":0.396,"Eg_PBE0":0.0,"IsGap":0,"e":-70.009,"e_rel":0.0},{"full_name":"Sc4N3Te2_ABC_HMX","name":"Sc4N3Te2","n":3,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.273,"d":12.219,"VBM_PBE":0.377,"CBM_PBE":0.377,"Eg_PBE":0.0,"VBM_PBE0":0.405,"CBM_PBE0":0.405,"Eg_PBE0":0.0,"IsGap":0,"e":-69.78,"e_rel":0.229},{"full_name":"Sc4N3Te2_ABC_HX","name":"Sc4N3Te2","n":3,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.254,"d":12.375,"VBM_PBE":0.379,"CBM_PBE":0.379,"Eg_PBE":0.0,"VBM_PBE0":0.502,"CBM_PBE0":0.502,"Eg_PBE0":0.0,"IsGap":0,"e":-69.565,"e_rel":0.444},{"full_name":"Sc4N3Te2_ABA_H","name":"Sc4N3Te2","n":3,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.24,"d":12.826,"VBM_PBE":0.287,"CBM_PBE":0.287,"Eg_PBE":0.0,"VBM_PBE0":0.272,"CBM_PBE0":0.272,"Eg_PBE0":0.0,"IsGap":0,"e":-66.907,"e_rel":3.102},{"full_name":"Sc4N3Te2_ABA_HMX","name":"Sc4N3Te2","n":3,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.231,"d":12.893,"VBM_PBE":0.352,"CBM_PBE":0.352,"Eg_PBE":0.0,"VBM_PBE0":0.374,"CBM_PBE0":0.374,"Eg_PBE0":0.0,"IsGap":0,"e":-66.705,"e_rel":3.304},{"full_name":"Sc4N3Te2_ABA_HX","name":"Sc4N3Te2","n":3,"M_label":"Sc","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.223,"d":12.974,"VBM_PBE":0.449,"CBM_PBE":0.449,"Eg_PBE":0.0,"VBM_PBE0":0.432,"CBM_PBE0":0.432,"Eg_PBE0":0.0,"IsGap":0,"e":-66.515,"e_rel":3.494},{"full_name":"Ta4N3Te2_ABC_HM","name":"Ta4N3Te2","n":3,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.291,"d":11.274,"VBM_PBE":0.79,"CBM_PBE":0.79,"Eg_PBE":0.0,"VBM_PBE0":0.752,"CBM_PBE0":0.752,"Eg_PBE0":0.0,"IsGap":0,"e":-83.989,"e_rel":0.0},{"full_name":"Ta4N3Te2_ABC_HMX","name":"Ta4N3Te2","n":3,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.269,"d":11.358,"VBM_PBE":1.17,"CBM_PBE":1.17,"Eg_PBE":0.0,"VBM_PBE0":1.225,"CBM_PBE0":1.225,"Eg_PBE0":0.0,"IsGap":0,"e":-83.934,"e_rel":0.055},{"full_name":"Ta4N3Te2_ABC_HX","name":"Ta4N3Te2","n":3,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.248,"d":11.483,"VBM_PBE":1.01,"CBM_PBE":1.01,"Eg_PBE":0.0,"VBM_PBE0":0.974,"CBM_PBE0":0.974,"Eg_PBE0":0.0,"IsGap":0,"e":-84.056,"e_rel":-0.066},{"full_name":"Ta4N3Te2_ABA_H","name":"Ta4N3Te2","n":3,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.05,"d":13.163,"VBM_PBE":1.318,"CBM_PBE":1.318,"Eg_PBE":0.0,"VBM_PBE0":1.186,"CBM_PBE0":1.186,"Eg_PBE0":0.0,"IsGap":0,"e":-83.772,"e_rel":0.217},{"full_name":"Ta4N3Te2_ABA_HMX","name":"Ta4N3Te2","n":3,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.065,"d":13.058,"VBM_PBE":1.08,"CBM_PBE":1.08,"Eg_PBE":0.0,"VBM_PBE0":0.948,"CBM_PBE0":0.948,"Eg_PBE0":0.0,"IsGap":0,"e":-83.842,"e_rel":0.147},{"full_name":"Ta4N3Te2_ABA_HX","name":"Ta4N3Te2","n":3,"M_label":"Ta","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.077,"d":12.976,"VBM_PBE":1.006,"CBM_PBE":1.006,"Eg_PBE":0.0,"VBM_PBE0":0.832,"CBM_PBE0":0.832,"Eg_PBE0":0.0,"IsGap":0,"e":-83.928,"e_rel":0.061},{"full_name":"Ti4N3Te2_ABC_HM","name":"Ti4N3Te2","n":3,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.154,"d":11.226,"VBM_PBE":0.52,"CBM_PBE":0.52,"Eg_PBE":0.0,"VBM_PBE0":0.414,"CBM_PBE0":0.414,"Eg_PBE0":0.0,"IsGap":0,"e":-73.93,"e_rel":0.0},{"full_name":"Ti4N3Te2_ABC_HMX","name":"Ti4N3Te2","n":3,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.135,"d":11.358,"VBM_PBE":0.688,"CBM_PBE":0.688,"Eg_PBE":0.0,"VBM_PBE0":0.64,"CBM_PBE0":0.64,"Eg_PBE0":0.0,"IsGap":0,"e":-73.8,"e_rel":0.131},{"full_name":"Ti4N3Te2_ABC_HX","name":"Ti4N3Te2","n":3,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.121,"d":11.451,"VBM_PBE":0.896,"CBM_PBE":0.896,"Eg_PBE":0.0,"VBM_PBE0":0.839,"CBM_PBE0":0.839,"Eg_PBE0":0.0,"IsGap":0,"e":-73.69,"e_rel":0.24},{"full_name":"Ti4N3Te2_ABA_H","name":"Ti4N3Te2","n":3,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.054,"d":12.412,"VBM_PBE":1.356,"CBM_PBE":1.356,"Eg_PBE":0.0,"VBM_PBE0":1.283,"CBM_PBE0":1.283,"Eg_PBE0":0.0,"IsGap":0,"e":-70.888,"e_rel":3.043},{"full_name":"Ti4N3Te2_ABA_HMX","name":"Ti4N3Te2","n":3,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.044,"d":12.489,"VBM_PBE":1.382,"CBM_PBE":1.382,"Eg_PBE":0.0,"VBM_PBE0":1.301,"CBM_PBE0":1.301,"Eg_PBE0":0.0,"IsGap":0,"e":-70.855,"e_rel":3.075},{"full_name":"Ti4N3Te2_ABA_HX","name":"Ti4N3Te2","n":3,"M_label":"Ti","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.034,"d":12.588,"VBM_PBE":1.163,"CBM_PBE":1.163,"Eg_PBE":0.0,"VBM_PBE0":1.126,"CBM_PBE0":1.126,"Eg_PBE0":0.0,"IsGap":0,"e":-70.827,"e_rel":3.103},{"full_name":"V4N3Te2_ABC_HM","name":"V4N3Te2","n":3,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.068,"d":10.921,"VBM_PBE":0.587,"CBM_PBE":0.587,"Eg_PBE":0.0,"VBM_PBE0":0.403,"CBM_PBE0":0.403,"Eg_PBE0":0.0,"IsGap":0,"e":-73.622,"e_rel":0.0},{"full_name":"V4N3Te2_ABC_HMX","name":"V4N3Te2","n":3,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.091,"d":10.759,"VBM_PBE":2.309,"CBM_PBE":2.309,"Eg_PBE":0.0,"VBM_PBE0":2.137,"CBM_PBE0":2.137,"Eg_PBE0":0.0,"IsGap":0,"e":-73.393,"e_rel":0.229},{"full_name":"V4N3Te2_ABC_HX","name":"V4N3Te2","n":3,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.066,"d":10.962,"VBM_PBE":1.291,"CBM_PBE":1.291,"Eg_PBE":0.0,"VBM_PBE0":1.365,"CBM_PBE0":1.365,"Eg_PBE0":0.0,"IsGap":0,"e":-73.306,"e_rel":0.316},{"full_name":"V4N3Te2_ABA_H","name":"V4N3Te2","n":3,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":2.926,"d":12.104,"VBM_PBE":2.174,"CBM_PBE":2.174,"Eg_PBE":0.0,"VBM_PBE0":2.359,"CBM_PBE0":2.359,"Eg_PBE0":0.0,"IsGap":0,"e":-71.898,"e_rel":1.724},{"full_name":"V4N3Te2_ABA_HMX","name":"V4N3Te2","n":3,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":2.932,"d":12.05,"VBM_PBE":3.783,"CBM_PBE":3.783,"Eg_PBE":0.0,"VBM_PBE0":3.828,"CBM_PBE0":3.828,"Eg_PBE0":0.0,"IsGap":0,"e":-71.89,"e_rel":1.732},{"full_name":"V4N3Te2_ABA_HX","name":"V4N3Te2","n":3,"M_label":"V","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":2.944,"d":11.942,"VBM_PBE":1.44,"CBM_PBE":1.44,"Eg_PBE":0.0,"VBM_PBE0":1.509,"CBM_PBE0":1.509,"Eg_PBE0":0.0,"IsGap":0,"e":-71.891,"e_rel":1.731},{"full_name":"W4N3Te2_ABC_HM","name":"W4N3Te2","n":3,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.332,"d":10.995,"VBM_PBE":1.119,"CBM_PBE":1.119,"Eg_PBE":0.0,"VBM_PBE0":0.851,"CBM_PBE0":0.851,"Eg_PBE0":0.0,"IsGap":0,"e":-81.296,"e_rel":0.0},{"full_name":"W4N3Te2_ABC_HMX","name":"W4N3Te2","n":3,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.282,"d":10.946,"VBM_PBE":1.953,"CBM_PBE":1.953,"Eg_PBE":0.0,"VBM_PBE0":1.911,"CBM_PBE0":1.911,"Eg_PBE0":0.0,"IsGap":0,"e":-80.606,"e_rel":0.69},{"full_name":"W4N3Te2_ABC_HX","name":"W4N3Te2","n":3,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.256,"d":11.031,"VBM_PBE":2.568,"CBM_PBE":2.568,"Eg_PBE":0.0,"VBM_PBE0":2.494,"CBM_PBE0":2.494,"Eg_PBE0":0.0,"IsGap":0,"e":-80.601,"e_rel":0.695},{"full_name":"W4N3Te2_ABA_H","name":"W4N3Te2","n":3,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.015,"d":12.77,"VBM_PBE":1.906,"CBM_PBE":1.906,"Eg_PBE":0.0,"VBM_PBE0":1.868,"CBM_PBE0":1.868,"Eg_PBE0":0.0,"IsGap":0,"e":-81.483,"e_rel":-0.187},{"full_name":"W4N3Te2_ABA_HMX","name":"W4N3Te2","n":3,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.028,"d":12.666,"VBM_PBE":4.298,"CBM_PBE":4.298,"Eg_PBE":0.0,"VBM_PBE0":4.262,"CBM_PBE0":4.262,"Eg_PBE0":0.0,"IsGap":0,"e":-81.455,"e_rel":-0.159},{"full_name":"W4N3Te2_ABA_HX","name":"W4N3Te2","n":3,"M_label":"W","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.04,"d":12.586,"VBM_PBE":1.944,"CBM_PBE":1.944,"Eg_PBE":0.0,"VBM_PBE0":1.953,"CBM_PBE0":1.953,"Eg_PBE0":0.0,"IsGap":0,"e":-81.406,"e_rel":-0.11},{"full_name":"Y4N3Te2_ABC_HM","name":"Y4N3Te2","n":3,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.52,"d":13.065,"VBM_PBE":-0.651,"CBM_PBE":-0.651,"Eg_PBE":0.0,"VBM_PBE0":-0.698,"CBM_PBE0":-0.698,"Eg_PBE0":0.0,"IsGap":0,"e":-69.546,"e_rel":0.0},{"full_name":"Y4N3Te2_ABC_HMX","name":"Y4N3Te2","n":3,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.528,"d":13.017,"VBM_PBE":1.45,"CBM_PBE":1.45,"Eg_PBE":0.0,"VBM_PBE0":1.5,"CBM_PBE0":1.5,"Eg_PBE0":0.0,"IsGap":0,"e":-69.355,"e_rel":0.191},{"full_name":"Y4N3Te2_ABC_HX","name":"Y4N3Te2","n":3,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.515,"d":13.128,"VBM_PBE":-0.561,"CBM_PBE":-0.561,"Eg_PBE":0.0,"VBM_PBE0":-0.59,"CBM_PBE0":-0.59,"Eg_PBE0":0.0,"IsGap":0,"e":-69.152,"e_rel":0.394},{"full_name":"Y4N3Te2_ABA_H","name":"Y4N3Te2","n":3,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.462,"d":13.725,"VBM_PBE":-0.502,"CBM_PBE":-0.502,"Eg_PBE":0.0,"VBM_PBE0":-0.403,"CBM_PBE0":-0.403,"Eg_PBE0":0.0,"IsGap":0,"e":-66.593,"e_rel":2.953},{"full_name":"Y4N3Te2_ABA_HMX","name":"Y4N3Te2","n":3,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.447,"d":13.814,"VBM_PBE":-0.254,"CBM_PBE":-0.254,"Eg_PBE":0.0,"VBM_PBE0":-0.312,"CBM_PBE0":-0.312,"Eg_PBE0":0.0,"IsGap":0,"e":-66.449,"e_rel":3.097},{"full_name":"Y4N3Te2_ABA_HX","name":"Y4N3Te2","n":3,"M_label":"Y","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.434,"d":13.876,"VBM_PBE":-0.262,"CBM_PBE":-0.262,"Eg_PBE":0.0,"VBM_PBE0":-0.214,"CBM_PBE0":-0.214,"Eg_PBE0":0.0,"IsGap":0,"e":-66.31,"e_rel":3.236},{"full_name":"Zr4N3Te2_ABC_HM","name":"Zr4N3Te2","n":3,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HM","a":3.374,"d":12.046,"VBM_PBE":-0.169,"CBM_PBE":-0.169,"Eg_PBE":0.0,"VBM_PBE0":-0.339,"CBM_PBE0":-0.339,"Eg_PBE0":0.0,"IsGap":0,"e":-77.124,"e_rel":0.0},{"full_name":"Zr4N3Te2_ABC_HMX","name":"Zr4N3Te2","n":3,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HMX","a":3.339,"d":12.264,"VBM_PBE":2.26,"CBM_PBE":2.26,"Eg_PBE":0.0,"VBM_PBE0":2.161,"CBM_PBE0":2.161,"Eg_PBE0":0.0,"IsGap":0,"e":-77.057,"e_rel":0.067},{"full_name":"Zr4N3Te2_ABC_HX","name":"Zr4N3Te2","n":3,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABC","hollow_label":"HX","a":3.328,"d":12.35,"VBM_PBE":-0.139,"CBM_PBE":-0.139,"Eg_PBE":0.0,"VBM_PBE0":-0.277,"CBM_PBE0":-0.277,"Eg_PBE0":0.0,"IsGap":0,"e":-77.0,"e_rel":0.124},{"full_name":"Zr4N3Te2_ABA_H","name":"Zr4N3Te2","n":3,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"H","a":3.255,"d":13.219,"VBM_PBE":0.466,"CBM_PBE":0.466,"Eg_PBE":0.0,"VBM_PBE0":0.304,"CBM_PBE0":0.304,"Eg_PBE0":0.0,"IsGap":0,"e":-74.019,"e_rel":3.105},{"full_name":"Zr4N3Te2_ABA_HMX","name":"Zr4N3Te2","n":3,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HMX","a":3.247,"d":13.313,"VBM_PBE":0.326,"CBM_PBE":0.326,"Eg_PBE":0.0,"VBM_PBE0":-0.396,"CBM_PBE0":-0.396,"Eg_PBE0":0.0,"IsGap":0,"e":-73.958,"e_rel":3.166},{"full_name":"Zr4N3Te2_ABA_HX","name":"Zr4N3Te2","n":3,"M_label":"Zr","X_label":"N","T_label":"Te","stack_label":"ABA","hollow_label":"HX","a":3.232,"d":13.42,"VBM_PBE":0.33,"CBM_PBE":0.33,"Eg_PBE":0.0,"VBM_PBE0":0.31,"CBM_PBE0":0.31,"Eg_PBE0":0.0,"IsGap":0,"e":-73.961,"e_rel":3.163},{"full_name":"Sc2C_ABC","name":"Sc2C","n":1,"M_label":"Sc","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.328,"d":2.409,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-22.01744206,"e_rel":0.0},{"full_name":"Sc2C_ABA","name":"Sc2C","n":1,"M_label":"Sc","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.257,"d":2.686,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-20.78620282,"e_rel":1.231},{"full_name":"Y2C_ABC","name":"Y2C","n":1,"M_label":"Y","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.588,"d":2.661,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-21.87589192,"e_rel":0.0},{"full_name":"Y2C_ABA","name":"Y2C","n":1,"M_label":"Y","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.535,"d":2.91,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-20.7464428,"e_rel":1.129},{"full_name":"Ti2C_ABC","name":"Ti2C","n":1,"M_label":"Ti","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.075,"d":2.25,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-25.11434782,"e_rel":0.0},{"full_name":"Ti2C_ABA","name":"Ti2C","n":1,"M_label":"Ti","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.041,"d":2.498,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-23.86836678,"e_rel":1.246},{"full_name":"Zr2C_ABC","name":"Zr2C","n":1,"M_label":"Zr","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.274,"d":2.544,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.29285309,"e_rel":0.0},{"full_name":"Zr2C_ABA","name":"Zr2C","n":1,"M_label":"Zr","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.24,"d":2.808,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-24.87218899,"e_rel":1.421},{"full_name":"Hf2C_ABC","name":"Hf2C","n":1,"M_label":"Hf","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.212,"d":2.544,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-29.12616723,"e_rel":0.0},{"full_name":"Hf2C_ABA","name":"Hf2C","n":1,"M_label":"Hf","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.168,"d":2.809,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-27.60452144,"e_rel":1.522},{"full_name":"V2C_ABC","name":"V2C","n":1,"M_label":"V","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.9,"d":2.174,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.47136011,"e_rel":0.0},{"full_name":"V2C_ABA","name":"V2C","n":1,"M_label":"V","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.765,"d":2.563,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-25.5679456,"e_rel":0.903},{"full_name":"Nb2C_ABC","name":"Nb2C","n":1,"M_label":"Nb","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.13,"d":2.388,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-28.26970326,"e_rel":0.0},{"full_name":"Nb2C_ABA","name":"Nb2C","n":1,"M_label":"Nb","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.975,"d":2.819,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-27.49017716,"e_rel":0.78},{"full_name":"Ta2C_ABC","name":"Ta2C","n":1,"M_label":"Ta","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.084,"d":2.436,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-31.85733824,"e_rel":0.0},{"full_name":"Ta2C_ABA","name":"Ta2C","n":1,"M_label":"Ta","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.965,"d":2.811,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-31.01873888,"e_rel":0.839},{"full_name":"Cr2C_ABC","name":"Cr2C","n":1,"M_label":"Cr","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.807,"d":2.112,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.25547484,"e_rel":0.0},{"full_name":"Cr2C_ABA","name":"Cr2C","n":1,"M_label":"Cr","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.638,"d":2.521,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.23119213,"e_rel":0.024},{"full_name":"Mo2C_ABC","name":"Mo2C","n":1,"M_label":"Mo","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.925,"d":2.512,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-28.37037415,"e_rel":0.0},{"full_name":"Mo2C_ABA","name":"Mo2C","n":1,"M_label":"Mo","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.85,"d":2.742,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-28.57114094,"e_rel":-0.201},{"full_name":"W2C_ABC","name":"W2C","n":1,"M_label":"W","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.889,"d":2.625,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-32.06976056,"e_rel":0.0},{"full_name":"W2C_ABA","name":"W2C","n":1,"M_label":"W","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.847,"d":2.788,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-32.52384934,"e_rel":-0.454},{"full_name":"Sc2N_ABC","name":"Sc2N","n":1,"M_label":"Sc","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.218,"d":2.448,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-25.06675553,"e_rel":0.0},{"full_name":"Sc2N_ABA","name":"Sc2N","n":1,"M_label":"Sc","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.165,"d":2.675,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-22.2383842,"e_rel":2.828},{"full_name":"Y2N_ABC","name":"Y2N","n":1,"M_label":"Y","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.481,"d":2.681,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-24.57952473,"e_rel":0.0},{"full_name":"Y2N_ABA","name":"Y2N","n":1,"M_label":"Y","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.361,"d":3.015,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-21.79816604,"e_rel":2.781},{"full_name":"Ti2N_ABC","name":"Ti2N","n":1,"M_label":"Ti","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.978,"d":2.287,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-25.85134635,"e_rel":0.0},{"full_name":"Ti2N_ABA","name":"Ti2N","n":1,"M_label":"Ti","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.878,"d":2.652,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-24.87101551,"e_rel":0.98},{"full_name":"Zr2N_ABC","name":"Zr2N","n":1,"M_label":"Zr","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.23,"d":2.519,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.78181304,"e_rel":0.0},{"full_name":"Zr2N_ABA","name":"Zr2N","n":1,"M_label":"Zr","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.092,"d":2.935,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-25.890296,"e_rel":0.892},{"full_name":"Hf2N_ABC","name":"Hf2N","n":1,"M_label":"Hf","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.163,"d":2.523,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-29.62651218,"e_rel":0.0},{"full_name":"Hf2N_ABA","name":"Hf2N","n":1,"M_label":"Hf","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.05,"d":2.909,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-28.67457802,"e_rel":0.952},{"full_name":"V2N_ABC","name":"V2N","n":1,"M_label":"V","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.867,"d":2.125,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.75481124,"e_rel":0.0},{"full_name":"V2N_ABA","name":"V2N","n":1,"M_label":"V","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.69,"d":2.598,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.52222337,"e_rel":0.233},{"full_name":"Nb2N_ABC","name":"Nb2N","n":1,"M_label":"Nb","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.131,"d":2.308,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-28.06983278,"e_rel":0.0},{"full_name":"Nb2N_ABA","name":"Nb2N","n":1,"M_label":"Nb","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.913,"d":2.875,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-28.00586418,"e_rel":0.064},{"full_name":"Ta2N_ABC","name":"Ta2N","n":1,"M_label":"Ta","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.082,"d":2.363,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-31.40201971,"e_rel":0.0},{"full_name":"Ta2N_ABA","name":"Ta2N","n":1,"M_label":"Ta","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.888,"d":2.905,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-31.53093101,"e_rel":-0.129},{"full_name":"Cr2N_ABC","name":"Cr2N","n":1,"M_label":"Cr","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.821,"d":2.066,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.03155107,"e_rel":0.0},{"full_name":"Cr2N_ABA","name":"Cr2N","n":1,"M_label":"Cr","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.606,"d":2.498,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-26.31499236,"e_rel":-0.283},{"full_name":"Mo2N_ABC","name":"Mo2N","n":1,"M_label":"Mo","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.804,"d":2.815,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-27.7986577,"e_rel":0.0},{"full_name":"Mo2N_ABA","name":"Mo2N","n":1,"M_label":"Mo","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.817,"d":2.773,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-28.0604318,"e_rel":-0.262},{"full_name":"W2N_ABC","name":"W2N","n":1,"M_label":"W","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.785,"d":2.906,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-31.39637302,"e_rel":0.0},{"full_name":"W2N_ABA","name":"W2N","n":1,"M_label":"W","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.789,"d":2.902,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-31.79247354,"e_rel":-0.396},{"full_name":"Sc3C2_ABC","name":"Sc3C2","n":2,"M_label":"Sc","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.361,"d":4.939,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-38.85238817,"e_rel":0.0},{"full_name":"Sc3C2_ABA","name":"Sc3C2","n":2,"M_label":"Sc","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.298,"d":5.405,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-36.72450457,"e_rel":2.128},{"full_name":"Y3C2_ABC","name":"Y3C2","n":2,"M_label":"Y","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.598,"d":5.485,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-38.26326402,"e_rel":0.0},{"full_name":"Y3C2_ABA","name":"Y3C2","n":2,"M_label":"Y","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.521,"d":5.937,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-36.32891268,"e_rel":1.934},{"full_name":"Ti3C2_ABC","name":"Ti3C2","n":2,"M_label":"Ti","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.097,"d":4.659,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-44.07891902,"e_rel":0.0},{"full_name":"Ti3C2_ABA","name":"Ti3C2","n":2,"M_label":"Ti","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.067,"d":5.114,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-41.5999301,"e_rel":2.479},{"full_name":"Zr3C2_ABC","name":"Zr3C2","n":2,"M_label":"Zr","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.346,"d":5.136,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-45.90546097,"e_rel":0.0},{"full_name":"Zr3C2_ABA","name":"Zr3C2","n":2,"M_label":"Zr","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.298,"d":5.639,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-43.18038985,"e_rel":2.725},{"full_name":"Hf3C2_ABC","name":"Hf3C2","n":2,"M_label":"Hf","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.281,"d":5.096,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-50.28488879,"e_rel":0.0},{"full_name":"Hf3C2_ABA","name":"Hf3C2","n":2,"M_label":"Hf","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.24,"d":5.575,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-47.39169889,"e_rel":2.893},{"full_name":"V3C2_ABC","name":"V3C2","n":2,"M_label":"V","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.947,"d":4.452,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-45.8844305,"e_rel":0.0},{"full_name":"V3C2_ABA","name":"V3C2","n":2,"M_label":"V","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.805,"d":5.221,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-44.03250939,"e_rel":1.852},{"full_name":"Nb3C2_ABC","name":"Nb3C2","n":2,"M_label":"Nb","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.181,"d":4.887,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-48.63988577,"e_rel":0.0},{"full_name":"Nb3C2_ABA","name":"Nb3C2","n":2,"M_label":"Nb","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.006,"d":5.739,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-46.84272208,"e_rel":1.797},{"full_name":"Ta3C2_ABC","name":"Ta3C2","n":2,"M_label":"Ta","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.094,"d":5.098,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-54.01244816,"e_rel":0.0},{"full_name":"Ta3C2_ABA","name":"Ta3C2","n":2,"M_label":"Ta","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.993,"d":5.738,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-52.2673418,"e_rel":1.745},{"full_name":"Cr3C2_ABC","name":"Cr3C2","n":2,"M_label":"Cr","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.008,"d":4.112,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-45.15535043,"e_rel":0.0},{"full_name":"Cr3C2_ABA","name":"Cr3C2","n":2,"M_label":"Cr","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.656,"d":5.162,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-44.99087326,"e_rel":0.164},{"full_name":"Mo3C2_ABC","name":"Mo3C2","n":2,"M_label":"Mo","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.045,"d":4.844,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-48.31158508,"e_rel":0.0},{"full_name":"Mo3C2_ABA","name":"Mo3C2","n":2,"M_label":"Mo","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.868,"d":5.609,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-48.73278879,"e_rel":-0.421},{"full_name":"W3C2_ABC","name":"W3C2","n":2,"M_label":"W","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.016,"d":4.973,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-53.63367769,"e_rel":0.0},{"full_name":"W3C2_ABA","name":"W3C2","n":2,"M_label":"W","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.877,"d":5.648,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-54.77541608,"e_rel":-1.142},{"full_name":"Sc3N2_ABC","name":"Sc3N2","n":2,"M_label":"Sc","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.205,"d":4.967,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-41.90687032,"e_rel":0.0},{"full_name":"Sc3N2_ABA","name":"Sc3N2","n":2,"M_label":"Sc","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.161,"d":5.414,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-39.88655421,"e_rel":2.02},{"full_name":"Y3N2_ABC","name":"Y3N2","n":2,"M_label":"Y","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.474,"d":5.445,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-41.4040564,"e_rel":0.0},{"full_name":"Y3N2_ABA","name":"Y3N2","n":2,"M_label":"Y","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.412,"d":5.932,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-39.30691169,"e_rel":2.097},{"full_name":"Ti3N2_ABC","name":"Ti3N2","n":2,"M_label":"Ti","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.973,"d":4.788,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-45.45543519,"e_rel":0.0},{"full_name":"Ti3N2_ABA","name":"Ti3N2","n":2,"M_label":"Ti","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.902,"d":5.302,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-43.95420114,"e_rel":1.501},{"full_name":"Zr3N2_ABC","name":"Zr3N2","n":2,"M_label":"Zr","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.202,"d":5.363,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-46.91960118,"e_rel":0.0},{"full_name":"Zr3N2_ABA","name":"Zr3N2","n":2,"M_label":"Zr","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.121,"d":5.865,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-45.25090246,"e_rel":1.669},{"full_name":"Hf3N2_ABC","name":"Hf3N2","n":2,"M_label":"Hf","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.146,"d":5.317,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-51.25614282,"e_rel":0.0},{"full_name":"Hf3N2_ABA","name":"Hf3N2","n":2,"M_label":"Hf","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.053,"d":5.89,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-49.555296,"e_rel":1.701},{"full_name":"V3N2_ABC","name":"V3N2","n":2,"M_label":"V","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.916,"d":4.446,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-45.34979733,"e_rel":0.0},{"full_name":"V3N2_ABA","name":"V3N2","n":2,"M_label":"V","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.692,"d":5.279,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-46.09257653,"e_rel":-0.743},{"full_name":"Nb3N2_ABC","name":"Nb3N2","n":2,"M_label":"Nb","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.077,"d":5.088,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-48.14440369,"e_rel":0.0},{"full_name":"Nb3N2_ABA","name":"Nb3N2","n":2,"M_label":"Nb","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.928,"d":5.809,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-48.50804781,"e_rel":-0.364},{"full_name":"Ta3N2_ABC","name":"Ta3N2","n":2,"M_label":"Ta","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.048,"d":5.115,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-53.27303352,"e_rel":0.0},{"full_name":"Ta3N2_ABA","name":"Ta3N2","n":2,"M_label":"Ta","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.903,"d":5.834,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-53.96749978,"e_rel":-0.694},{"full_name":"Cr3N2_ABC","name":"Cr3N2","n":2,"M_label":"Cr","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.993,"d":3.972,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-44.85132232,"e_rel":0.0},{"full_name":"Cr3N2_ABA","name":"Cr3N2","n":2,"M_label":"Cr","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.624,"d":5.146,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-45.2348712,"e_rel":-0.384},{"full_name":"Mo3N2_ABC","name":"Mo3N2","n":2,"M_label":"Mo","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.788,"d":5.897,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-46.94302436,"e_rel":0.0},{"full_name":"Mo3N2_ABA","name":"Mo3N2","n":2,"M_label":"Mo","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.834,"d":5.665,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-47.78598852,"e_rel":-0.843},{"full_name":"W3N2_ABC","name":"W3N2","n":2,"M_label":"W","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.78,"d":6.023,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-52.3212575,"e_rel":0.0},{"full_name":"W3N2_ABA","name":"W3N2","n":2,"M_label":"W","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.828,"d":5.759,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-53.30633098,"e_rel":-0.985},{"full_name":"Sc4C3_ABC","name":"Sc4C3","n":3,"M_label":"Sc","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.394,"d":7.514,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-55.09491927,"e_rel":0.0},{"full_name":"Sc4C3_ABA","name":"Sc4C3","n":3,"M_label":"Sc","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.303,"d":8.331,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-52.00100779,"e_rel":3.094},{"full_name":"Y4C3_ABC","name":"Y4C3","n":3,"M_label":"Y","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.629,"d":8.42,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-54.37281378,"e_rel":0.0},{"full_name":"Y4C3_ABA","name":"Y4C3","n":3,"M_label":"Y","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.527,"d":9.112,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-51.30678989,"e_rel":3.066},{"full_name":"Ti4C3_ABC","name":"Ti4C3","n":3,"M_label":"Ti","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.096,"d":7.144,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-62.82539466,"e_rel":0.0},{"full_name":"Ti4C3_ABA","name":"Ti4C3","n":3,"M_label":"Ti","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.078,"d":7.759,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-59.13894085,"e_rel":3.686},{"full_name":"Zr4C3_ABC","name":"Zr4C3","n":3,"M_label":"Zr","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.351,"d":7.841,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-65.27257562,"e_rel":0.0},{"full_name":"Zr4C3_ABA","name":"Zr4C3","n":3,"M_label":"Zr","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.301,"d":8.528,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-61.10025694,"e_rel":4.172},{"full_name":"Hf4C3_ABC","name":"Hf4C3","n":3,"M_label":"Hf","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.286,"d":7.77,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-71.28303474,"e_rel":0.0},{"full_name":"Hf4C3_ABA","name":"Hf4C3","n":3,"M_label":"Hf","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.245,"d":8.441,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-66.97833553,"e_rel":4.305},{"full_name":"V4C3_ABC","name":"V4C3","n":3,"M_label":"V","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.916,"d":6.984,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-65.11413604,"e_rel":0.0},{"full_name":"V4C3_ABA","name":"V4C3","n":3,"M_label":"V","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.82,"d":7.841,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-62.51247504,"e_rel":2.602},{"full_name":"Nb4C3_ABC","name":"Nb4C3","n":3,"M_label":"Nb","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.143,"d":7.659,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-69.22255177,"e_rel":0.0},{"full_name":"Nb4C3_ABA","name":"Nb4C3","n":3,"M_label":"Nb","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.037,"d":8.582,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-66.29005227,"e_rel":2.932},{"full_name":"Ta4C3_ABC","name":"Ta4C3","n":3,"M_label":"Ta","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.121,"d":7.642,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-76.62498786,"e_rel":0.0},{"full_name":"Ta4C3_ABA","name":"Ta4C3","n":3,"M_label":"Ta","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.026,"d":8.55,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-73.7115191,"e_rel":2.913},{"full_name":"Cr4C3_ABC","name":"Cr4C3","n":3,"M_label":"Cr","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.901,"d":6.624,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-63.81593005,"e_rel":0.0},{"full_name":"Cr4C3_ABA","name":"Cr4C3","n":3,"M_label":"Cr","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.667,"d":7.789,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-63.90932358,"e_rel":-0.093},{"full_name":"Mo4C3_ABC","name":"Mo4C3","n":3,"M_label":"Mo","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.08,"d":7.282,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-68.05177301,"e_rel":0.0},{"full_name":"Mo4C3_ABA","name":"Mo4C3","n":3,"M_label":"Mo","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.887,"d":8.436,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-68.99765611,"e_rel":-0.946},{"full_name":"W4C3_ABC","name":"W4C3","n":3,"M_label":"W","X_label":"C","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.027,"d":7.594,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-75.08899876,"e_rel":0.0},{"full_name":"W4C3_ABA","name":"W4C3","n":3,"M_label":"W","X_label":"C","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.89,"d":8.507,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-77.22003486,"e_rel":-2.131},{"full_name":"Sc4N3_ABC","name":"Sc4N3","n":3,"M_label":"Sc","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.199,"d":7.57,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-60.43484753,"e_rel":0.0},{"full_name":"Sc4N3_ABA","name":"Sc4N3","n":3,"M_label":"Sc","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.149,"d":8.216,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-57.47940503,"e_rel":2.955},{"full_name":"Y4N3_ABC","name":"Y4N3","n":3,"M_label":"Y","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.473,"d":8.276,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-59.56641509,"e_rel":0.0},{"full_name":"Y4N3_ABA","name":"Y4N3","n":3,"M_label":"Y","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.402,"d":8.959,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-56.64413745,"e_rel":2.922},{"full_name":"Ti4N3_ABC","name":"Ti4N3","n":3,"M_label":"Ti","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.976,"d":7.251,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-65.28387255,"e_rel":0.0},{"full_name":"Ti4N3_ABA","name":"Ti4N3","n":3,"M_label":"Ti","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.893,"d":8.028,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-62.88355834,"e_rel":2.4},{"full_name":"Zr4N3_ABC","name":"Zr4N3","n":3,"M_label":"Zr","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.239,"d":7.906,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-67.34665304,"e_rel":0.0},{"full_name":"Zr4N3_ABA","name":"Zr4N3","n":3,"M_label":"Zr","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.115,"d":8.852,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-64.76759051,"e_rel":2.579},{"full_name":"Hf4N3_ABC","name":"Hf4N3","n":3,"M_label":"Hf","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.17,"d":7.846,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-73.28604159,"e_rel":0.0},{"full_name":"Hf4N3_ABA","name":"Hf4N3","n":3,"M_label":"Hf","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":3.066,"d":8.775,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-70.56718574,"e_rel":2.719},{"full_name":"V4N3_ABC","name":"V4N3","n":3,"M_label":"V","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.911,"d":6.765,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-65.59661598,"e_rel":0.0},{"full_name":"V4N3_ABA","name":"V4N3","n":3,"M_label":"V","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.699,"d":7.945,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-65.82762305,"e_rel":-0.231},{"full_name":"Nb4N3_ABC","name":"Nb4N3","n":3,"M_label":"Nb","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.17,"d":7.309,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-68.26147149,"e_rel":0.0},{"full_name":"Nb4N3_ABA","name":"Nb4N3","n":3,"M_label":"Nb","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.938,"d":8.709,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-69.0788356,"e_rel":-0.817},{"full_name":"Ta4N3_ABC","name":"Ta4N3","n":3,"M_label":"Ta","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":3.038,"d":7.856,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-74.91529493,"e_rel":0.0},{"full_name":"Ta4N3_ABA","name":"Ta4N3","n":3,"M_label":"Ta","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.916,"d":8.734,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-76.42920798,"e_rel":-1.514},{"full_name":"Cr4N3_ABC","name":"Cr4N3","n":3,"M_label":"Cr","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.94,"d":6.606,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-63.34018262,"e_rel":0.0},{"full_name":"Cr4N3_ABA","name":"Cr4N3","n":3,"M_label":"Cr","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.642,"d":7.734,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-64.25491258,"e_rel":-0.915},{"full_name":"Mo4N3_ABC","name":"Mo4N3","n":3,"M_label":"Mo","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.802,"d":8.805,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-66.28164981,"e_rel":0.0},{"full_name":"Mo4N3_ABA","name":"Mo4N3","n":3,"M_label":"Mo","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.851,"d":8.487,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-67.54778012,"e_rel":-1.266},{"full_name":"W4N3_ABC","name":"W4N3","n":3,"M_label":"W","X_label":"N","T_label":null,"stack_label":"ABC","hollow_label":null,"a":2.794,"d":8.974,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-73.38746235,"e_rel":0.0},{"full_name":"W4N3_ABA","name":"W4N3","n":3,"M_label":"W","X_label":"N","T_label":null,"stack_label":"ABA","hollow_label":null,"a":2.834,"d":8.694,"VBM_PBE":null,"CBM_PBE":null,"Eg_PBE":0.0,"VBM_PBE0":null,"CBM_PBE0":null,"Eg_PBE0":0.0,"IsGap":0,"e":-74.73445902,"e_rel":-1.347}]