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mtgn_3165004_Sc1Pd1Rh1Au1 | Sc1 Pd1 Rh1 Au1 | Sc1 Pd1 Rh1 Au1 | Pmmm | 47 | 0.000931 | 2025-12-10 21:28:53 | 1,064 | 5.311856 | 5.423986 | 4.902407 | 0.11213 | 0.521579 | 0.40945 | 0.521579 | -24.803041 | 1.659825 | 1.44545 | 2.136818 | -24.999672 | 0.000279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8292475431906507, -5.85429665895e-05, -6.847827889e-05], [5.02179435761e-05, 4.071084673517042, 0.0006962085290815], [-0.0001135036504674, -0.0006808458837542, 3.9874033296886986]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.896958047606241, -3.8934813045685495e-05, 2.515573077748343e-05], [7.364554410505569e-05, 4.1527249979482646, 0.0009414197043931474], [-1.6776917869194004e-05, -0.00047150891327871864, 4.089710482250911]], "pbc": [tru... | 1.747364 | 2.136818 | [
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0.04730846... | 6 | 6 | 0.813216 | 1.098656 | 0.782971 | 1.078042 | mattergen | mattergen_base |
mtgn_767980_Ca1Ce1Ag1Pt1 | Ca1 Ce1 Ag1 Pt1 | Ca4 Ce4 Ag4 Pt4 | F-43m | 216 | null | 2025-12-10 21:25:08 | 1,064 | 2.794943 | 2.81495 | 2.733112 | 0.020007 | 0.081838 | 0.061831 | 0.081838 | -18.892996 | 4.663744 | 4.722144 | 4.425596 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.379015498085166, 0.0110066108934156, 2.515971182988513], [1.4586969872502131, 4.1299347882506945, 2.512873090412051], [0.0115125074463666, 0.0111749490627001, 5.05013041485424]], "pbc": [true, true, true], "a": 5.0503... | null | 4.603828 | 4.722144 | null | [
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0.0210306... | null | 6 | null | null | 0.420813 | 3.176127 | mattergen | mattergen_base |
mtgn_784698_Ba2Zn1Au1 | Ba2 Zn1 Au1 | Ba6 Zn3 Au3 | R3m | 160 | -0.000005 | 2025-12-10 22:48:43 | 1,064 | 3.516467 | 3.598013 | 3.348458 | 0.081546 | 0.249555 | 0.16801 | 0.249555 | -9.947194 | 4.211798 | 4.367425 | 3.778501 | -10.240501 | 0.01585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.482171646302124, 0.0048950205427113, 1.2259631592448208], [2.0770063619113195, 3.971614799341106, 1.2261223311517524], [0.0268005160370462, 0.0146683694734287, 8.673347140544319]], "pbc": [true, true, true], "a": 4.64... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539274215698242, 0.0, 1.245346784591675], [2.098869550088238, 4.026021472511782, 1.2462460994720461], [0.0, 0.0, 8.909571647644043]], "pbc": [true, true, true], "a": 4.707005313274642, "b": 4.708208961575816, "c": 8.9... | 4.119241 | 4.367425 | [
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-0.040... | 6 | 6 | 0.717171 | 3.346117 | 0.71801 | 3.373886 | mattergen | mattergen_base |
mtgn_3596852_Te2Ir1Cl1 | Te2 Ir1 Cl1 | Te2 Ir1 Cl1 | P3m1 | 156 | 0.012747 | 2025-12-10 23:15:47 | 1,064 | 4.954637 | 4.953723 | 4.118289 | 0.000914 | 0.835434 | 0.836348 | 0.836348 | -18.301309 | 0.583464 | 0.585893 | 0.465302 | -18.271748 | 0.034333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087643423866609, -0.001007886375906, -0.0046173800260358], [-2.0422628695987557, 3.540030834338619, 0.003389343263761], [0.000155841464233, -0.0033963583238961, 7.721122710343843]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.057378157940702, -0.0017586321077471296, -0.0035408592518302476], [-2.0277968372015907, 3.5147655991438995, 0.00352402455858269], [0.0028404718484461035, -0.002182056742629267, 8.358372563601723]], "pbc": [true, true,... | 0.544886 | 0.585893 | [
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0.0793584930... | 6 | 6 | 0.976819 | 0.370613 | 1.121175 | 0.410026 | mattergen | mattergen_base |
mtgn_720061_Na1Hf1N1O1 | Na1 Hf1 N1 O1 | Na3 Hf3 N3 O3 | R3m | 160 | 0.004936 | 2025-12-10 22:51:32 | 1,064 | 2.440503 | 2.457103 | 2.121796 | 0.0166 | 0.335307 | 0.318707 | 0.335307 | -32.704125 | 0.007396 | 0.00755 | 0.004242 | -32.554039 | 0.010483 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.086085619708399, 0.0015945519596876, 0.8764134931895192], [1.4170545148363993, 2.741543731966467, 0.876245593593744], [0.0189502798360612, 0.0137440312499498, 5.803543096571348]], "pbc": [true, true, true], "a": 3.208... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1201509041279363, 0.0017508675943772925, 0.8864929865245249], [1.4329562849535302, 2.7717562415152956, 0.885842196458789], [0.002094409356666051, 0.002492840343252585, 5.930383355081689]], "pbc": [true, true, true], "... | 0.006396 | 0.00755 | [
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-0.01... | 0 | 0 | 0.134088 | 0.391749 | 0.137334 | 0.506683 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3350495_Ba1Ca1P1H1 | Ba1 Ca1 P1 H1 | Ba1 Ca1 P1 H1 | P-6m2 | 187 | 0.011017 | 2025-12-10 23:02:30 | 1,064 | 3.059218 | 3.059726 | 2.857113 | 0.000509 | 0.202614 | 0.202105 | 0.202614 | -16.093036 | 0.033375 | 0.033549 | 0.02219 | -16.087126 | 0.000241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.766653560797916, 0.0006286841560737, 0.0001955556022187], [-2.379788289511971, 4.13357219744571, -0.0011058986344237], [0.0001853946634572, 0.0007997907575039, 4.810665341960387]], "pbc": [true, true, true], "a": 4.76... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.833905803363294, 0.00045688965404863294, 8.413502193448785e-06], [-2.4135211274108666, 4.191903237441412, -0.0010026239025353015], [-4.665177650402521e-06, 0.0008382592428036939, 4.873440871187461]], "pbc": [true, tru... | 0.029705 | 0.033549 | [
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0.042... | 6 | 6 | 0.515375 | 0.461555 | 0.527631 | 0.442856 | mattergen | mattergen_base |
mtgn_773861_Tl1Te3 | Tl1 Te3 | Tl2 Te6 | C2/m | 12 | 0.001992 | 2025-12-10 23:08:39 | 1,064 | 3.449712 | 5.233104 | 7.598382 | 1.783392 | 2.365278 | 4.14867 | 4.14867 | -11.724042 | 5.298341 | 5.420349 | 5.143687 | -12.050864 | 0.0249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.845615229279887, 0.0104206179562226, -0.0035937911254489], [-2.4329607086136646, 3.6675667726172745, -1.4227777360240106], [-0.0038641832157393, 0.0407624911770368, 7.376603367225234]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.599413474545896, 0.009015452184242887, -0.0021123560398926653], [-2.3088847237506758, 3.725426113797698, -1.440788735780182], [0.005669465549800814, 0.1933366894416923, 7.8674779698206745]], "pbc": [true, true, true],... | 5.287459 | 5.420349 | [
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0.0784653261... | [
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0.076846315... | 1 | 1 | 2.561152 | 1.718408 | 2.978497 | 1.829164 | mattergen | mattergen_base |
mtgn_3612704_Tl1Sn1Te2 | Tl1 Sn1 Te2 | Tl1 Sn1 Te2 | P-3m1 | 164 | 0.002046 | 2025-12-10 23:04:58 | 1,064 | 4.508741 | 4.521138 | 5.153914 | 0.012397 | 0.632777 | 0.645174 | 0.645174 | -13.412062 | 0.757063 | 0.752056 | 0.337986 | -13.682924 | 0.003314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.317762689514156, 0.0011179685014856, 0.0020776047653013], [-2.160958860597945, 3.740642088871431, -0.001320130798861], [-0.002807841087975, -0.0029408684974165, 8.248931017973382]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.35396778129203, 0.002406891396880965, 0.0010444784581497084], [-2.1779704509889, 3.7729534425411946, -0.0008402348913595437], [-0.004868359619509116, -0.0030318130525419777, 8.353883399113784]], "pbc": [true, true, tr... | 0.615702 | 0.757063 | [
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0.0779500... | 1 | 1 | 1.041968 | 1.648613 | 1.079009 | 1.782926 | mattergen | mattergen_base |
mtgn_728215_Cs1N1O2 | Cs1 N1 O2 | Cs2 N2 O4 | Cm | 8 | -0.000079 | 2025-12-10 22:11:14 | 1,064 | 1.6353 | 1.673442 | 1.448586 | 0.038142 | 0.224856 | 0.186714 | 0.224856 | -22.866048 | 0.002415 | 0.002779 | 0.000966 | -22.896053 | 0.01272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.672085558693651, 0.0046585569786877, 2.3045546420018788], [0.6090744150640869, 4.6376417356118065, 2.2816431310195338], [-0.0472906537630713, -0.0376396904682852, 4.777254644017581]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.63827798165609, 0.027783478645339494, 2.4066418448397466], [0.6278860274660014, 4.603786932568181, 2.3818899735001304], [-0.00023650542685598827, 0.0024037907323902585, 4.891455699674416]], "pbc": [true, true, true], ... | 0.002054 | 0.002779 | [
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mtgn_1033092_Te2Pb2 | Te2 Pb2 | Te6 Pb6 | R3m | 160 | 0.010644 | 2025-12-10 22:18:43 | 1,064 | 5.597556 | 5.489204 | 7.200206 | 0.108352 | 1.711002 | 1.60265 | 1.711002 | -14.831444 | 0.33754 | 0.355188 | 0.588275 | -15.160923 | 0.004365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.332739247544011, 0.0033685381172914, 1.207419664476709], [1.995881561567895, 3.8454554509781995, 1.2092123005927917], [-0.0109217396417612, -0.0089779564969754, 8.380353752706023]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.395027307625317, 0.001441869804082774, 1.227547418713367], [2.022921382465922, 3.9002990116966085, 1.2290254889126506], [0.021961022143385616, 0.01027192834970873, 8.401649240443325]], "pbc": [true, true, true], "a": ... | 0.427001 | 0.588275 | [
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0.048921... | [
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0.0530362... | 1 | 1 | 1.356518 | 0.369893 | 1.424525 | 0.414526 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1393821_Y1Sc1Te2 | Y1 Sc1 Te2 | Y1 Sc1 Te2 | P-3m1 | 164 | 0.001627 | 2025-12-10 23:02:50 | 1,064 | 2.959663 | 2.961299 | 3.777476 | 0.001636 | 0.816178 | 0.817814 | 0.817814 | -23.94697 | 1.420212 | 1.420137 | 2.394416 | -24.052368 | 0.000243 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149609451092045, 0.0016022676321699, -0.0008162810833445], [-2.0770442005555703, 3.5932611626527513, 7.9444713981e-05], [0.0016649749991785, 0.0009492208569134, 7.226403013720388]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154334470475358, 0.001024158892425057, -0.0010207560873454593], [-2.079911400562839, 3.597207037691736, 9.573361649647636e-05], [0.0013475935375938865, 0.000796973299220291, 7.415493055018992]], "pbc": [true, true, tr... | 1.744922 | 2.394416 | [
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0.0634259757... | 1 | 1 | 0.159287 | 0.924128 | 0.079741 | 1.084883 | mattergen | mattergen_base |
mtgn_3353413_Ce2Pd1Pt1 | Ce2 Pd1 Pt1 | Ce2 Pd1 Pt1 | P4/mmm | 123 | null | 2025-12-10 22:29:15 | 1,064 | 4.479299 | 4.479099 | 4.285799 | 0.0002 | 0.1933 | 0.1935 | 0.1935 | -26.210815 | 4.80324 | 4.803231 | 5.452437 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.536059107072143, 0.0002438607273994, 0.0058360252996021], [0.0003409805916449, 3.5364610535288157, 0.005621535607195], [-0.0072703713505427, -0.0078919030334864, 7.033268833102383]], "pbc": [true, true, true], "a": 3.... | null | 5.019636 | 5.452437 | null | [
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0.0535857... | null | 6 | null | null | 0.53802 | 2.462479 | mattergen | mattergen_base |
mtgn_1314025_Sc2N1O1 | Sc2 N1 O1 | Sc6 N3 O3 | R-3m | 166 | -0.000003 | 2025-12-10 22:28:05 | 1,064 | 2.357176 | 2.334436 | 3.897714 | 0.02274 | 1.563278 | 1.540539 | 1.563278 | -35.94388 | 0.323692 | 0.679993 | 3.285054 | -36.006886 | 0.002525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0034817503810656, 0.0005895562416389, 0.8944211063230755], [1.3654842691318405, 2.6743788832026616, 0.8966164844591047], [-0.0006606427185988, -0.005059135515525, 5.455786883085787]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0408857339511526, 0.0011830488010812386, 0.9090936569575447], [1.3830515765837437, 2.707650822706299, 0.9111897199384561], [0.00440508009970104, -0.0022752606232410047, 5.528264184347617]], "pbc": [true, true, true], ... | 1.42958 | 3.285054 | [
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0.077298483... | 0 | 0 | 0.375955 | 2.050452 | 0.413874 | 2.148257 | mattergen | mattergen_base |
mtgn_3404266_Na1Ta1S2 | Na1 Ta1 S2 | Na3 Ta3 S6 | R3m | 160 | 0.001899 | 2025-12-10 22:39:30 | 1,064 | 3.966865 | 4.001318 | 3.004338 | 0.034453 | 0.99698 | 0.962527 | 0.99698 | -26.152153 | 0.086718 | 0.089146 | 0.02736 | -26.093744 | 0.009563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2800503515871253, 0.0007093568910424, -0.7765481651183578], [-1.7329231484301781, 2.890937588219669, -0.0024502757505097], [-0.0150982126069467, -0.0028499799824477, 7.259405460004258]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3109482200346143, 0.0007196046447731554, -0.7839328377920654], [-1.7491684646674577, 2.9183003663012057, -0.002154309081189144], [0.007228211930634471, 0.011470831443187841, 7.423345558168427]], "pbc": [true, true, tr... | 0.067741 | 0.089146 | [
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0.0828... | 6 | 6 | 1.274729 | 1.224455 | 1.288149 | 1.246094 | mattergen | mattergen_base |
mtgn_3276644_Ba2Zn1Pt1 | Ba2 Zn1 Pt1 | Ba6 Zn3 Pt3 | R3m | 160 | -0.000009 | 2025-12-10 22:48:16 | 1,064 | 3.490904 | 3.552184 | 2.903158 | 0.061279 | 0.649026 | 0.587747 | 0.649026 | -13.217093 | 2.721601 | 2.827739 | 2.941211 | -13.430765 | 0.01972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.534320248958308, 0.0008180588635005, -0.0044576955621824], [-2.2684940890318157, 3.7563917252699257, -1.1588691916213452], [0.0039331572959096, -0.0999750220151583, 8.52368961860624]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.584803104400635, 0.0, -0.0065943440422414675], [-2.29390058356188, 3.8049589515581204, -1.1618034839630136], [0.0, 0.0, 8.879539489746094]], "pbc": [true, true, true], "a": 4.584807846736332, "b": 4.592328368666204, "... | 2.830184 | 2.941211 | [
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-0.026350... | 6 | 6 | 0.719191 | 3.494458 | 0.695434 | 3.41919 | mattergen | mattergen_base |
mtgn_3054982_Zn1Ge1Sb2 | Zn1 Ge1 Sb2 | Zn1 Ge1 Sb2 | P3m1 | 156 | 0.008647 | 2025-12-10 22:51:06 | 1,064 | 4.101246 | 4.104422 | 4.098608 | 0.003176 | 0.005814 | 0.002638 | 0.005814 | -13.719125 | 0.37897 | 0.380102 | 0.326782 | -13.969657 | 0.013338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.336358065766982, 0.0035905473220052, 0.0015811141836136], [-2.169182668002298, 3.7551757069954053, -0.0007380458055468], [-0.0001640645032812, -0.001022837787557, 7.091161568975575]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.377357578817746, 0.004389788511657377, 0.005285082451517364], [-2.1890297530488274, 3.792005846507638, -0.0035681574659200575], [0.005833606187374538, -0.0028860867810261725, 7.258122596214069]], "pbc": [true, true, t... | 0.361951 | 0.380102 | [
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0.008483292... | 1 | 1 | 0.853579 | 1.481268 | 0.835754 | 1.567808 | mattergen | mattergen_base |
mtgn_3416400_Cd1Ga1P1S1 | Cd1 Ga1 P1 S1 | Cd1 Ga1 P1 S1 | P3m1 | 156 | null | 2025-12-10 23:22:02 | 1,064 | 3.576042 | 3.576517 | 3.166661 | 0.000475 | 0.409855 | 0.40938 | 0.409855 | -15.10301 | 0.474841 | 0.475574 | 0.059526 | -15.42166 | 0.003256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.963640809485769, -0.0015426298008679, -4.81722704068e-05], [-1.97864637386005, 3.433816193303839, -0.001817185268888], [-0.0013959662919675, 0.0037242628165738, 6.666772683517374]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.998040934341837, -0.0010045721718718345, 0.00010696005370571608], [-1.9953411767709692, 3.4637634916662368, -0.0023819825531114724], [-0.0011465666202462824, 0.002846543337410761, 6.7317491320562475]], "pbc": [true, t... | 0.336647 | 0.475574 | [
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0.01... | 6 | 6 | 0.118896 | 0.126754 | 0.122969 | 0.133357 | mattergen | mattergen_base |
mtgn_3266330_Te2H2 | Te2 H2 | Te2 H2 | P-1 | 2 | 0.0001 | 2025-12-10 23:21:51 | 1,064 | 0.974563 | 2.567661 | 2.494079 | 1.593099 | 0.073583 | 1.519516 | 1.593099 | -12.306224 | 8.091012 | 0.474537 | 0.385393 | -13.015471 | 0.018086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.965771120669429, 0.0055132208113275, 0.0897774856451213], [0.0518097628154832, 4.225700483735663, -1.8300931508788596], [-0.0083782901676467, 0.7729993211728546, 7.061974283715574]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1640089468881936, -0.0037702607792139855, 0.08928443941434135], [0.04171204637554946, 4.00348100871598, -1.793238787358331], [-0.014878297466496623, 0.7832738287165992, 7.025979757240759]], "pbc": [true, true, true], ... | 2.983647 | 8.091012 | [
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0.03468... | 6 | 6 | 1.077513 | 1.059729 | 1.252691 | 1.301732 | mattergen | mattergen_base |
mtgn_988499_Ti2C1S1 | Ti2 C1 S1 | Ti6 C3 S3 | R-3m | 166 | 0.021179 | 2025-12-10 22:56:17 | 1,064 | 3.520006 | 3.323812 | 5.778592 | 0.196194 | 2.45478 | 2.258586 | 2.45478 | -33.357579 | 2.344939 | 2.369478 | 2.350495 | -33.788605 | 0.00058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0850880845354425, 0.0029112220549193, 0.8550927805037094], [1.4213810951411814, 2.738476840659531, 0.8531374240136723], [0.0189143523108664, 0.0151492448888781, 5.920787809012008]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0921520768806947, 0.003363930186488101, 0.8569253716883977], [1.4249799264544831, 2.7448436392851554, 0.855151915023636], [0.0038500802617902506, 0.006436590610940412, 5.9880451208872545]], "pbc": [true, true, true], ... | 2.354971 | 2.369478 | [
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0.132409... | 6 | 6 | 0.289092 | 1.162409 | 0.288589 | 1.165906 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3575391_Y1Zn1As1S1 | Y1 Zn1 As1 S1 | Y1 Zn1 As1 S1 | P3m1 | 156 | 0.003961 | 2025-12-10 23:02:46 | 1,064 | 3.891492 | 3.891454 | 3.400521 | 0.000038 | 0.490933 | 0.490971 | 0.490971 | -21.07504 | 0.066388 | 0.066415 | 0.045199 | -21.205025 | 0.00568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.045833114773276, 0.0005725412401898, 0.0019014179713714], [-2.024273668615833, 3.5028726653746523, -0.0033322119161149], [-0.0032130426112466, 0.0024314790075031, 6.339486018587593]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.099645529532185, 0.0011065798315208516, 0.0019945246586172216], [-2.0507421369602072, 3.5498651376519943, -0.0030469055454067917], [-0.003137705543694753, 0.0031101843097884733, 6.401998975401054]], "pbc": [true, true... | 0.059334 | 0.066415 | [
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0.03342... | 6 | 6 | 0.158817 | 0.147633 | 0.168334 | 0.153878 | mattergen | mattergen_base |
mtgn_1290992_Sc2S2 | Sc2 S2 | Sc6 S6 | R3m | 160 | 0.009917 | 2025-12-10 22:24:40 | 1,064 | 3.394226 | 3.476146 | 5.19832 | 0.08192 | 1.722173 | 1.804093 | 1.804093 | -28.104756 | 3.858921 | 3.759666 | 3.968542 | -28.238159 | 0.001794 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.43610010450668, 0.000902191817926, 0.9635255823904584], [1.5827267571238577, 3.049820998630368, 0.963733680421793], [-0.0037607423299155, -0.0028015809629546, 6.626216410125268]], "pbc": [true, true, true], "a": 3.568... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4639683553370078, 6.848803419227897e-05, 0.9713305111510521], [1.5948520096628, 3.0748372199353966, 0.9714146737332839], [-0.025758230820755085, -0.016456503779484058, 6.758270639345951]], "pbc": [true, true, true], "... | 3.862376 | 3.968542 | [
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0.075189753147... | 6 | 6 | 0.637265 | 0.569986 | 0.713123 | 0.591198 | mattergen | mattergen_base |
mtgn_792346_Ce2Pt1Rh1 | Ce2 Pt1 Rh1 | Ce2 Pt1 Rh1 | P4/mmm | 123 | null | 2025-12-10 22:24:58 | 1,064 | 5.64724 | 5.649455 | 4.251385 | 0.002216 | 1.39807 | 1.395855 | 1.39807 | -28.322438 | 4.70081 | 4.702728 | 3.630782 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5025503886069496, -0.0009899938103766, -0.0006374656794127], [0.0013814045194871, 3.502210339209631, -0.0004696614281194], [-0.0005609852852053, -0.0001369231449609, 6.874515980785382]], "pbc": [true, true, true], "a"... | null | 4.344773 | 4.702728 | null | [
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0.0891739288... | null | 6 | null | null | 0.544214 | 1.980772 | mattergen | mattergen_base |
mtgn_1313851_Ca1P1Pb1Br1 | Ca1 P1 Pb1 Br1 | Ca3 P3 Pb3 Br3 | R3m | 160 | null | 2025-12-10 22:14:20 | 1,064 | 3.15519 | 3.169677 | 2.850477 | 0.014487 | 0.3192 | 0.304713 | 0.3192 | -16.868086 | 0.032042 | 0.032448 | 0.022803 | -17.081268 | 0.03491 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9909426695580104, -0.0012103204247713, 1.0863198662755609], [1.8481889373171156, 3.536949253293241, 1.0862574976908619], [-0.0686317369073629, -0.0390456597649017, 8.129739489988259]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.009781308484899, -0.0009360211709332535, 1.0928279218149608], [1.8573316333553227, 3.5550334291361994, 1.0921422742711144], [-0.17554532722213023, -0.10499026975269024, 8.570308419303934]], "pbc": [true, true, true], ... | 0.029098 | 0.032448 | [
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0.03... | 6 | 6 | 0.195835 | 0.657839 | 0.186933 | 0.719759 | mattergen | mattergen_base |
mtgn_3684613_Tl1Rh1S2 | Tl1 Rh1 S2 | Tl3 Rh3 S6 | R-3m | 166 | 0.001789 | 2025-12-10 22:16:05 | 1,064 | 5.263542 | 5.592166 | 4.329078 | 0.328624 | 1.263088 | 0.934464 | 1.263088 | -19.323034 | 1.58949 | 1.690776 | 2.241678 | -19.666498 | 0.003149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.545916696873819, 0.0039889610543387, 0.9160136363192973], [1.6595921069531625, 3.133914920161318, 0.9155640049433303], [0.0318652724487928, 0.020395114762575, 7.188544788732165]], "pbc": [true, true, true], "a": 3.662... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.526369573283522, -0.0007588774875768669, 0.9121276053904256], [1.6463681132394046, 3.1183152372534972, 0.911281989035302], [-0.06629844172530891, -0.03960228759614182, 7.5384627425538495]], "pbc": [true, true, true], ... | 1.840648 | 2.241678 | [
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0.085610... | 6 | 6 | 0.962508 | 0.195056 | 1.019994 | 0.211785 | mattergen | mattergen_base |
mtgn_582503_Te2N2 | Te2 N2 | Te4 N4 | C2/m | 12 | 0.010609 | 2025-12-10 22:07:27 | 1,064 | 1.483442 | 1.578207 | 1.251698 | 0.094765 | 0.326509 | 0.231744 | 0.326509 | -22.626712 | 3.446781 | 3.285976 | 0.569427 | -22.617367 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9511765835838633, -0.3274843246502423, 0.9330181325962964], [0.0541156260309511, 3.9396590081525598, 1.0375528560309522], [0.0026458850958082, 0.0079179204773312, 7.744205756967969]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166257144923111, -0.2770835499572642, 0.7676169367012917], [0.11980884966521761, 4.230885469037176, 0.9316166262029388], [-0.35080547066459694, -0.21834230598621973, 7.749857812581189]], "pbc": [true, true, true], "a"... | 2.434061 | 3.446781 | [
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0.0338433... | 6 | 6 | 0.539652 | 0.468891 | 0.59112 | 0.514435 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_728873_Cs1Rb1Na1P1 | Cs1 Rb1 Na1 P1 | Cs3 Rb3 Na3 P3 | R3m | 160 | null | 2025-12-10 22:18:39 | 1,064 | 3.127194 | 3.134517 | 3.085575 | 0.007323 | 0.048942 | 0.041618 | 0.048942 | -9.271281 | 0.339618 | 0.350852 | 0.228418 | -9.527639 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.002681950553059, -0.0111294180994053, 1.372223215154719], [2.323448312663871, 4.430551765872896, 1.3711262524186427], [0.8375203462883164, 0.506896024910734, 6.752111509436274]], "pbc": [true, true, true], "a": 5.1874... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8110138003122485, -0.011064829870637082, 1.3222543384392353], [2.2353042803363157, 4.260481644512209, 1.3168507042401312], [-0.041171579531663074, -0.02943894483367609, 9.584698682879415]], "pbc": [true, true, true], ... | 0.306296 | 0.350852 | [
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mtgn_611960_Cd1H1O1F1 | Cd1 H1 O1 F1 | Cd3 H3 O3 F3 | R3m | 160 | 0.002413 | 2025-12-10 22:34:37 | 1,064 | 1.760914 | 1.767857 | 1.681162 | 0.006943 | 0.086696 | 0.079752 | 0.086696 | -16.928811 | 0.004231 | 0.004412 | 0.002022 | -17.213373 | 0.007012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3593083937867663, 0.0002462061836266, 1.2066183933434405], [1.4618114078392725, 3.0238436941912, 1.206359881697757], [0.040517106896861, 0.0247060697074049, 5.1766502737876845]], "pbc": [true, true, true], "a": 3.5694... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.34340274284019, 0.0007699251967362154, 1.2013167904545132], [1.4552865722226134, 3.0109453830627313, 1.2012698885351072], [-0.005908052638060396, -0.004034865615527817, 5.282514820308684]], "pbc": [true, true, true], ... | 0.003555 | 0.004412 | [
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mtgn_3244027_Y1Sc1Sb1Te1 | Y1 Sc1 Sb1 Te1 | Y3 Sc3 Sb3 Te3 | R3m | 160 | 0.004295 | 2025-12-10 23:04:25 | 1,064 | 4.062118 | 4.005767 | 3.633108 | 0.056351 | 0.37266 | 0.429011 | 0.429011 | -24.569267 | 1.081899 | 1.004127 | 1.214649 | -24.742119 | 0.003119 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.055859489007013, -0.0019264512880745, 1.2223256677377707], [1.8434115836760494, 3.6127539560650033, 1.221998431761888], [-0.0166246710963014, -0.0100239926087376, 7.344053934094821]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.09226489583362, -0.0015905643241234683, 1.2375843127958532], [1.8602392217343209, 3.6450438268062464, 1.237364056538503], [-0.013899625916907807, -0.008130441089113675, 7.426214337247238]], "pbc": [true, true, true], ... | 1.100225 | 1.214649 | [
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0.02998807... | 6 | 6 | 0.016279 | 0.600877 | -0.038092 | 0.64537 | mattergen | mattergen_base |
mtgn_3490099_Na2N2 | Na2 N2 | Na6 N6 | R-3m | 166 | null | 2025-12-10 22:39:08 | 1,064 | 2.558205 | 2.7496 | 2.828614 | 0.191395 | 0.079014 | 0.27041 | 0.27041 | -19.514436 | 3.261995 | 3.403204 | 1.707179 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3182276178937764, -0.0079798788396711, -0.7567575176763527], [-1.7475606365669047, 2.9301154272372893, -0.0078629512925437], [0.0003158634435025, 0.0124153113828117, 7.594881150417751]], "pbc": [true, true, true], "a"... | null | 2.790793 | 3.403204 | null | [
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0.01... | null | 6 | null | null | 0.65535 | 2.023772 | mattergen | mattergen_base |
mtgn_3647726_Ti2C1O1 | Ti2 C1 O1 | Ti6 C3 O3 | R-3m | 166 | -0.000001 | 2025-12-10 22:56:22 | 1,064 | 1.465782 | 0.941555 | 4.909618 | 0.524227 | 3.968063 | 3.443836 | 3.968063 | -36.595103 | 3.278523 | 5.195077 | 1.852822 | -36.932877 | 0.008852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.013605459831739, 0.0010860942833753, -0.0001837088898845], [-1.5077565673517774, 2.464196791952584, -0.8687569534288618], [0.0007016517782405, 0.0287471915498426, 5.329909464343106]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.035746578777723, 0.0012124952353802926, -0.00016267643180410273], [-1.5187424040855046, 2.4791307934139915, -0.8733537651253037], [0.0007434381854413313, 0.046237095080081676, 5.407179000846287]], "pbc": [true, true, ... | 3.442141 | 5.195077 | [
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0.0894011249... | 6 | 6 | 0.663451 | 1.072799 | 0.646895 | 0.847895 | mattergen | mattergen_base |
mtgn_3297837_Cs1Ba1O1F1 | Cs1 Ba1 O1 F1 | Cs3 Ba3 O3 F3 | R3m | 160 | null | 2025-12-10 23:18:51 | 1,064 | 1.876675 | 1.878726 | 1.838208 | 0.00205 | 0.040518 | 0.038467 | 0.040518 | -19.525658 | 0.003064 | 0.003087 | 0.002802 | -19.653959 | 0.004438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.884234905203884, 0.0020986371582521, 1.1009261093781424], [1.7849465490273226, 3.4502788141752934, 1.100565535058672], [0.0047953853119748, 0.0051906997602143, 7.386095850192686]], "pbc": [true, true, true], "a": 4.03... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.916966266079489, 0.0018435675232370944, 1.10972383686497], [1.799871467552376, 3.479244983527881, 1.1089162438307671], [0.00033762171899792335, 0.0015454457099728237, 7.4609905266114644]], "pbc": [true, true, true], "... | 0.002984 | 0.003087 | [
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-0.... | 0 | 0 | 0.046757 | -0.012522 | 0.038581 | -0.022775 | mattergen | mattergen_base |
mtgn_3577299_Sc2P1S1 | Sc2 P1 S1 | Sc6 P3 S3 | R-3m | 166 | 0.000016 | 2025-12-10 22:26:23 | 1,064 | 3.655667 | 3.546515 | 3.331331 | 0.109152 | 0.215184 | 0.324337 | 0.324337 | -28.889001 | 0.743777 | 0.727165 | 0.915895 | -29.17 | 0.001029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.526490411604234, 0.0011390868299889, 1.0535600035123869], [1.6021913706355901, 3.1418349041915277, 1.053004136854457], [-0.0091260042278444, -0.0049969049563442, 6.4033671341274445]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5723868532454843, 0.0013375821766617568, 1.072832614350118], [1.6232667004588992, 3.182180868176619, 1.0720671156222743], [0.000435567395622906, 0.0004582236565411885, 6.488086845695502]], "pbc": [true, true, true], "... | 0.795612 | 0.915895 | [
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0.093574115287... | 6 | 6 | 0.12418 | 0.533744 | 0.142126 | 0.583412 | mattergen | mattergen_base |
mtgn_1274365_Na1Ir1S2 | Na1 Ir1 S2 | Na3 Ir3 S6 | R-3m | 166 | 0.007981 | 2025-12-10 22:44:40 | 1,064 | 3.794237 | 3.829107 | 3.184878 | 0.03487 | 0.64423 | 0.609359 | 0.64423 | -21.129582 | 0.074376 | 0.072536 | 0.133584 | -20.996243 | 0.008308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5175081032140776, -0.0009528320613276, 1.0294576540052467], [1.6089016066740558, 3.1283613656782143, 1.028994506290374], [0.0453648872467962, 0.0290235307872807, 6.371825243976838]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5114202274640895, -0.0009471417419569452, 1.0277594488621904], [1.6059166963932006, 3.122832033476162, 1.0279937700559696], [-0.045492978800546494, -0.024954229983561765, 6.671456913224459]], "pbc": [true, true, true]... | 0.093499 | 0.133584 | [
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0.06251552... | 6 | 6 | 1.188336 | 0.326187 | 1.185629 | 0.324596 | mattergen | mattergen_base |
mtgn_2925285_Na2I2 | Na2 I2 | Na6 I6 | R3m | 160 | 0.006479 | 2025-12-10 22:47:59 | 1,064 | 1.94155 | 1.940081 | 1.968557 | 0.001468 | 0.028476 | 0.027007 | 0.028476 | -10.649347 | 0.003992 | 0.003995 | 0.004242 | -10.662894 | 0.002513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.256729046062653, -0.0029712864618545, 1.1925283275810294], [1.9651004421575022, 3.776434949796391, 1.1927780979435556], [-0.0266501341419104, -0.0162604190279739, 8.300058442720665]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363485634268959, -0.0014651739185473614, 1.2226112018126005], [2.015740012241647, 3.868594320447587, 1.2230284137426763], [-0.0031187812793432496, -0.001623073974817171, 8.423089637858064]], "pbc": [true, true, true],... | 0.004076 | 0.004242 | [
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0.00603541... | 6 | 6 | 0.073325 | 0.053247 | 0.056768 | 0.043397 | mattergen | mattergen_base |
mtgn_3583920_Li2Cu1N1 | Li2 Cu1 N1 | Li2 Cu1 N1 | P-3m1 | 164 | -0.001394 | 2025-12-10 22:42:42 | 1,064 | 6.135994 | 2.36512 | 2.365145 | 3.770874 | 0.000026 | 3.770848 | 3.770874 | -16.990707 | 3.595416 | 0.600075 | 0.600344 | -17.453125 | 0.018769 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6800157678684227, -0.0122540463822907, 0.0055793238835029], [0.0133522513518082, 3.139576497680571, -1.80257856483315], [-0.005522029170563, -0.0086795865059049, 3.6202600027050047]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6955057595142327, -0.01274839735562916, 0.005441383083435193], [0.013349046477671628, 3.2084091000356048, -1.842707810186553], [-0.0058004171317311, -0.008629520868904568, 3.7012712504227583]], "pbc": [true, true, tru... | 1.598612 | 3.595416 | [
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... | 6 | 6 | 0.209787 | 0.161002 | 0.178253 | 0.137325 | mattergen | mattergen_base |
mtgn_862360_Ca1Y1Sb1Te1 | Ca1 Y1 Sb1 Te1 | Ca1 Y1 Sb1 Te1 | P4/mmm | 123 | null | 2025-12-10 22:32:37 | 1,064 | 3.289892 | 3.295391 | 4.125568 | 0.005499 | 0.830177 | 0.835676 | 0.835676 | -21.049603 | 1.94517 | 1.921198 | 0.608122 | -21.107264 | 0.000191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.398164069522164, 0.0005287233380999, 0.0011780204769887], [-0.0003782715982121, 4.399244778181425, 0.0007391591372137], [-0.0011262479204087, -0.0003707144458296, 6.269258330440771]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.436922775669347, 0.0002881416675845529, 0.001793973622368945], [-0.000626907716793385, 4.439341358708865, 0.0009105183334465378], [-0.0002765496837742132, -0.00014203123670264518, 6.339748593879902]], "pbc": [true, tr... | 1.491497 | 1.94517 | [
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0.058476887... | 1 | 1 | 0.128456 | 0.090882 | 0.12237 | 0.110568 | mattergen | mattergen_base |
mtgn_604953_In4Pt1Au1 | In4 Pt1 Au1 | In12 Pt3 Au3 | R-3m | 166 | -0.000113 | 2025-12-11 00:30:55 | 1,064 | 4.097573 | 4.682384 | 5.522042 | 0.584811 | 0.839659 | 1.42447 | 1.42447 | -21.798869 | 3.955768 | 3.317637 | 4.262318 | -22.389864 | 0.004851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5611655475874535, -0.0360101884535534, 0.0127730661823217], [-2.246777878466869, 3.7722848559146804, -1.3226477225039512], [-0.0242149581352106, -0.0872679600060153, 7.9842991815335385]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.632591270762055, -0.03477418240676194, 0.009251174229648034], [-2.279394442538831, 3.841129458294174, -1.3153466747359654], [-0.030712832542857664, -0.044658127123503345, 8.076242537677164]], "pbc": [true, true, true]... | 3.845241 | 4.262318 | [
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-0.03794750376... | 6 | 6 | 0.268568 | 0.628852 | 0.255802 | 0.586196 | mattergen | mattergen_base |
mtgn_645309_Ba1Mg1Zn1P2 | Ba1 Mg1 Zn1 P2 | Ba2 Mg2 Zn2 P4 | I-4m2 | 119 | -0.001203 | 2025-12-11 04:43:40 | 1,064 | 3.483737 | 3.487514 | 3.834296 | 0.003777 | 0.346782 | 0.350559 | 0.350559 | -19.271041 | 0.294999 | 0.291296 | 0.130858 | -19.507915 | 0.004747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.914662308298837, -0.0026975682607687, -1.1569304617504907], [-0.3378086209064344, 3.900510823711314, -1.1557611071055427], [0.0155847752431485, 0.0151854493336054, 7.263218731126258]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.963425288760077, -0.004235634857447879, -1.1698610892278978], [-0.34355422430949617, 3.9491869192644375, -1.1688100066713212], [0.015753625855455776, 0.015101617672957587, 7.344318670371307]], "pbc": [true, true, true... | 0.239051 | 0.294999 | [
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0.069102... | 6 | 6 | 0.469317 | 0.114939 | 0.478753 | 0.121245 | mattergen | mattergen_base |
mtgn_1041612_Cs1Mn1Ag1Te2 | Cs1 Mn1 Ag1 Te2 | Cs2 Mn2 Ag2 Te4 | I-4m2 | 119 | -0.005078 | 2025-12-10 23:45:42 | 1,064 | 1.692662 | 1.693699 | 2.214422 | 0.001036 | 0.520723 | 0.521759 | 0.521759 | -19.139786 | 2.020397 | 1.997227 | 0.435847 | -21.608702 | 0.013162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.235658427445108, 0.0043026407394766, -1.177579795521839], [-0.3219230679253144, 4.223883659489697, -1.1805959973410305], [0.0175134763256875, 0.0231900103292624, 8.295533990204614]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.438306645319392, -8.103607946734793e-05, -1.228624420075132], [-0.3422480606189278, 4.424633883360893, -1.2330275813598068], [-0.0011567606761673384, 0.0007524448526676205, 8.58513661003059]], "pbc": [true, true, true... | 1.48449 | 2.020397 | [
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0.0430978... | 6 | 6 | 0.539298 | 0.114027 | 0.597713 | 0.149908 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_670192_Hf2V2Ir2 | Hf2 V2 Ir2 | Hf4 V4 Ir4 | Imma | 74 | 0.000001 | 2025-12-11 03:02:49 | 1,064 | 5.616375 | 5.587383 | 5.511495 | 0.028992 | 0.075888 | 0.10488 | 0.10488 | -59.708586 | 3.520465 | 3.124092 | 3.177967 | -59.868111 | 0.004185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.262359480026567, 0.001427091441526, 2.359953281049102], [1.5065379648035777, 4.288322204468585, 2.3047143194321795], [-0.0368694717537256, -0.0239328976787027, 5.096085170208101]], "pbc": [true, true, true], "a": 4.87... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428176164561027, 0.0017165739233276904, 2.451620814934593], [1.5765258439997187, 4.329794853556553, 2.374193707645918], [0.02288210714904412, -0.010179324271033826, 5.183511443543192]], "pbc": [true, true, true], "a":... | 3.274175 | 3.520465 | [
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0.0031389... | 6 | 6 | 0.985505 | 3.830809 | 0.936387 | 3.613308 | mattergen | mattergen_base |
mtgn_719373_Cs1Ta1O3 | Cs1 Ta1 O3 | Cs1 Ta1 O3 | P4mm | 99 | 0.008401 | 2025-12-11 06:55:02 | 1,064 | 2.092277 | 2.092277 | 2.022945 | 0 | 0.069332 | 0.069332 | 0.069332 | -40.390075 | 0.004923 | 0.004923 | 0.002719 | -40.481499 | 0.010442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.85375514473196, -0.0043761331144333, 0.001925465902037], [0.0042191120488298, 3.854904312871911, 0.000295115300652], [-0.0028857220947582, 0.0002404493319098, 6.172682364832988]], "pbc": [true, true, true], "a": 3.853... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8499034904443663, -0.004347929448727802, 0.0020926837135548377], [0.004244934896978318, 3.8567489925723537, 0.000836536404063796], [-0.0026513908786812645, 0.0010973818928818927, 6.33348346495596]], "pbc": [true, true... | 0.004188 | 0.004923 | [
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mtgn_3698093_Mg2Ag1H2 | Mg2 Ag1 H2 | Mg4 Ag2 H4 | I4/mmm | 139 | 0.013032 | 2025-12-11 02:25:02 | 1,064 | 1.911205 | 1.9575 | 3.027735 | 0.046295 | 1.070235 | 1.11653 | 1.11653 | -12.934152 | 0.491025 | 0.500306 | 0.18352 | -13.351837 | 0.017461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0855225981384815, -0.0030416540095463, -0.8325553180206778], [-0.2237445382621443, 3.081033549503029, -0.8337592540041732], [0.1061528969030731, 0.1140539238928231, 6.630299410716518]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.135431569978152, -0.00036574433393330287, -0.8392381333705125], [-0.22460607354890175, 3.13025369544527, -0.8403479829268626], [0.08354336105285942, 0.08998787581030607, 6.592895269524493]], "pbc": [true, true, true],... | 0.391617 | 0.500306 | [
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mtgn_3275540_Y1Ga3Au1 | Y1 Ga3 Au1 | Y2 Ga6 Au2 | I4mm | 107 | 0.000024 | 2025-12-11 05:32:51 | 1,064 | 5.876389 | 5.857768 | 5.018494 | 0.01862 | 0.839274 | 0.857894 | 0.857894 | -21.153487 | 2.875108 | 2.807588 | 4.133411 | -21.585632 | 0.018229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.945580668438098, -0.0157483436024454, -1.3654856565690057], [-0.4851425656851336, 3.9157088181064035, -1.3667939975478236], [-0.0582434439920979, -0.0637823444456846, 6.242975201934783]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.991036913676631, -0.000480372807503528, -1.3774623678831701], [-0.4755586978404931, 3.962834945543875, -1.3792717662760001], [-0.05664328534163513, -0.06273804255193813, 6.305063935543123]], "pbc": [true, true, true],... | 3.272036 | 4.133411 | [
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mtgn_3460831_Ce2Hg2Pt2 | Ce2 Hg2 Pt2 | Ce2 Hg2 Pt2 | P6_3/mmc | 194 | null | 2025-12-11 05:38:16 | 1,064 | 4.033685 | 4.035798 | 4.405551 | 0.002113 | 0.369753 | 0.371866 | 0.371866 | -28.279852 | 3.700016 | 3.699442 | 4.051763 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7856678385786715, 0.0031397804575549, -0.0019645149745271], [-2.395482801654395, 4.142227799731706, -0.0027318079361476], [0.0018145957947851, 0.0078803068877302, 6.459177332007862]], "pbc": [true, true, true], "a": 4... | null | 3.817073 | 4.051763 | null | [
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0.054949... | null | 6 | null | null | 0.78188 | 2.044144 | mattergen | mattergen_base |
mtgn_3171222_Ce1Be2P2 | Ce1 Be2 P2 | Ce2 Be4 P4 | I4/mmm | 139 | 0.007802 | 2025-12-10 23:41:57 | 1,064 | 3.433093 | 3.450358 | 3.585792 | 0.017265 | 0.135435 | 0.1527 | 0.1527 | -27.67837 | 2.824858 | 2.817635 | 3.097516 | -27.79285 | 0.007631 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4100359910921, 0.0027326879123794, 1.006826830667986], [-0.2896286906621031, 3.3974074551814586, 1.0085744464511583], [0.012206746231621, 0.0109574738345259, 6.27053727127992]], "pbc": [true, true, true], "a": 3.55556... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.40955892697114, -0.0016627985162576465, 1.0030586878389427], [-0.29412695865708355, 3.3965951553261324, 1.0053419339969996], [-0.06692856029432238, -0.07443850917945107, 6.515435168519802]], "pbc": [true, true, true],... | 2.913337 | 3.097516 | [
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mtgn_765858_As2H2S2 | As2 H2 S2 | As2 H2 S2 | P-1 | 2 | 0.000442 | 2025-12-11 06:36:45 | 1,064 | 3.025289 | 2.450932 | 2.704467 | 0.574357 | 0.253535 | 0.320822 | 0.574357 | -24.526738 | 0.029534 | 0.053551 | 0.060345 | -25.013142 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3570358228246677, -0.0046630243198877, 0.0769201351634198], [-0.0624200007778071, 4.537088978288339, 0.4962568630348986], [0.0792848561671854, -0.094359399033098, 8.179617787125514]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3601182474182716, 0.04398443544972173, 0.13093388913065865], [0.0588005755673315, 5.480904453939884, -0.5685236354944007], [0.16059448756763517, -1.9482702734716206, 8.37419834488669]], "pbc": [true, true, true], "a":... | 0.04781 | 0.060345 | [
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mtgn_3547027_Os1O3F2 | Os1 O3 F2 | Os1 O3 F2 | P1 | 1 | 0.007804 | 2025-12-11 03:37:46 | 1,064 | 2.385863 | 2.53249 | 2.102679 | 0.146627 | 0.429811 | 0.283184 | 0.429811 | -36.628687 | 0.011987 | 0.017493 | 0.007633 | -36.91621 | 0.032124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.182457434948077, 0.0407160479750409, 1.7962882094159651], [2.090085498774881, 4.482118662555993, 0.8771344972258127], [0.5024216359414962, 0.05787785924324, 5.010062500207767]], "pbc": [true, true, true], "a": 4.55206... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.306893745970282, 0.015917038941128905, 1.8409745363144054], [2.129883213773143, 4.7392249360447245, 0.8836822549792642], [0.480916765220606, 0.04197062119554762, 5.2190753138041]], "pbc": [true, true, true], "a": 4.68... | 0.012371 | 0.017493 | [
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mtgn_1285730_S1O2F2 | S1 O2 F2 | S4 O8 F8 | Fmm2 | 42 | 0.000295 | 2025-12-11 03:31:16 | 1,064 | 1.481756 | 1.508443 | 1.536164 | 0.026687 | 0.027721 | 0.054408 | 0.054408 | -25.21159 | 0.000641 | 0.000729 | 0.000814 | -25.445662 | 0.033343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.082144538990664, -0.0334239897132286, -2.345592051719025], [-1.387552130374931, 3.8395568616805327, -2.3471980408270716], [0.1156509737485351, 0.1573219547566499, 4.858048953239323]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.35923055661138, 0.05399267425458306, -2.5874754157280857], [-1.3897484431132232, 4.132310410622936, -2.5763948115350743], [-0.04934224093907402, -0.05951808452178517, 5.05566392463339]], "pbc": [true, true, true], "a"... | 0.000728 | 0.000814 | [
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mtgn_799591_Mg2I2Br2 | Mg2 I2 Br2 | Mg4 I4 Br4 | C2/m | 12 | 0.001001 | 2025-12-11 02:31:33 | 1,064 | 2.097383 | 2.049076 | 2.079331 | 0.048307 | 0.030254 | 0.018053 | 0.048307 | -16.954104 | 0.004172 | 0.003709 | 0.00392 | -17.078671 | 0.041051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.024623066609269, 0.002811344757095, -0.0028424756777354], [-2.018927905769234, 6.75231647031171, -1.7098635557920185], [0.0039874413091699, 0.0248150280639982, 6.88991327736927]], "pbc": [true, true, true], "a": 4.024... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.05976280701383, 0.001379685395595434, -0.003072326788586299], [-2.039070264234596, 7.417958397704193, -1.744364941909605], [0.003724695780179613, 0.024314089460424657, 7.015843896727599]], "pbc": [true, true, true], "... | 0.003933 | 0.004172 | [
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0.040... | 6 | 6 | 0.028321 | -0.049949 | 0.024015 | -0.049668 | mattergen | mattergen_base |
mtgn_595341_Cs1Li1Al1Sb2 | Cs1 Li1 Al1 Sb2 | Cs2 Li2 Al2 Sb4 | I-4m2 | 119 | 0.006812 | 2025-12-10 23:41:57 | 1,064 | 1.594369 | 1.670539 | 3.14627 | 0.07617 | 1.475731 | 1.551901 | 1.551901 | -16.751266 | 1.497301 | 1.420739 | 0.354563 | -16.687243 | 0.002519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154797639799688, 0.0014125751771648, -1.0073805726571625], [-0.243034242871361, 4.157262489436327, -1.007276347652112], [-0.0064850946193406, -0.0109611605632369, 9.056760675489322]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.106331876017657, 0.0003969264078366278, -0.9938615421857175], [-0.24126580520157642, 4.102449273465282, -0.99402701445794], [0.1010593494756195, 0.10243874259354556, 9.378770440425477]], "pbc": [true, true, true], "a"... | 1.090868 | 1.497301 | [
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mtgn_3495595_K1Zn2Cu1P2 | K1 Zn2 Cu1 P2 | K2 Zn4 Cu2 P4 | C2/m | 12 | null | 2025-12-11 06:54:00 | 1,064 | 3.715869 | 3.662397 | 2.896275 | 0.053472 | 0.766122 | 0.819594 | 0.819594 | -19.495496 | 0.142766 | 0.139471 | 0.044799 | -20.405636 | 0.01302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.970522472854856, 0.0373319277530254, -0.7828077786749084], [-1.9505823787062593, 3.4584000672597592, 0.7852229993820923], [-1.5692291040724782, 0.904515178658746, 9.666410849303741]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9659089374818612, 0.06189716065860222, -0.8907310287319918], [-1.927213916836511, 3.4663199125709987, 0.8923321167244167], [-1.758014056532723, 1.0111863880910035, 10.004874420744377]], "pbc": [true, true, true], "a":... | 0.109012 | 0.142766 | [
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0.0... | 6 | 6 | 0.184368 | 0.177286 | 0.180366 | 0.156364 | mattergen | mattergen_base |
mtgn_1273786_H4C1 | H4 C1 | H8 C2 | I-42m | 121 | -0.000206 | 2025-12-11 05:23:07 | 1,064 | 1.414885 | 1.412622 | 1.411064 | 0.002263 | 0.001558 | 0.003822 | 0.003822 | -24.046466 | 0.000565 | 0.000531 | 0.000532 | -24.065472 | 0.032043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4882922124460225, -0.0835509265230676, 2.0981889836656986], [1.0883346557642333, 3.3100001697292756, 2.0843187175694524], [-0.0127307591339738, -0.0243683574667937, 4.149056380852615]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.738255806117038, -0.11289182950844096, 2.2660265361153877], [1.148364859109145, 3.5553514688897243, 2.244370995032946], [-0.010119708825013994, -0.03195801920691674, 4.4750801443819865]], "pbc": [true, true, true], "a... | 0.000543 | 0.000565 | [
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0.036001255... | 6 | 6 | 0.229021 | 0.100246 | 0.215423 | 0.090772 | mattergen | mattergen_base |
mtgn_3670703_Pt3Rh2W1 | Pt3 Rh2 W1 | Pt6 Rh4 W2 | Amm2 | 38 | -0.00024 | 2025-12-11 02:32:21 | 1,064 | 5.977834 | 5.792606 | 7.103882 | 0.185228 | 1.311277 | 1.126049 | 1.311277 | -47.196799 | 3.834566 | 4.900774 | 5.219794 | -47.385292 | 0.007655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.675931566419996, 0.0037628129216842, -1.219881848330978], [-0.0060061334959356, 3.872800807021339, -0.0058867970051024], [-0.0136189185326652, 0.0087074577474781, 6.119165189303294]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.739368523925336, 0.0038652149500139833, -1.240067015942491], [-0.006046137079571954, 3.916562878128842, -0.005986940196562131], [-0.0026524071221807268, 0.008873405317172607, 6.2541458936751315]], "pbc": [true, true, ... | 4.651711 | 5.219794 | [
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0.2180972394... | 6 | 6 | 1.231045 | 2.042303 | 1.246212 | 2.106435 | mattergen | mattergen_base |
mtgn_3066402_Ba1Li1Sb2Au1 | Ba1 Li1 Sb2 Au1 | Ba2 Li2 Sb4 Au2 | I-4m2 | 119 | 0.001064 | 2025-12-11 05:56:17 | 1,064 | 3.84616 | 3.911859 | 4.962298 | 0.065698 | 1.050439 | 1.116137 | 1.116137 | -18.838449 | 0.981758 | 1.060302 | 2.060024 | -18.895409 | 0.003791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.458066973930375, -0.0028159206905249, -1.6744014803815082], [-0.6340683100663053, 4.4137513952356695, -1.6731285543445695], [0.0037556233819876, 0.005994746768353, 6.7710970527608305]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.452990976927416, 0.0007516503179085517, -1.6742733991636616], [-0.6301243441924521, 4.408990901170924, -1.6738174439008602], [0.04178832070197711, 0.0485589413898754, 6.871741563825279]], "pbc": [true, true, true], "a... | 1.367361 | 2.060024 | [
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0.0280699... | 6 | 6 | 0.165674 | 0.570928 | 0.158677 | 0.562485 | mattergen | mattergen_base |
mtgn_3177541_Na2Ca2Sb2 | Na2 Ca2 Sb2 | Na4 Ca4 Sb4 | I4/mmm | 139 | 0.001053 | 2025-12-11 01:33:03 | 1,064 | 4.565623 | 4.557581 | 3.821432 | 0.008042 | 0.73615 | 0.744191 | 0.744191 | -19.018458 | 1.397717 | 1.394435 | 1.034089 | -19.544697 | 0.015638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3739755696048, 0.0009915200040614, -1.1162067282101686], [-0.286591116451583, 4.36347417841387, -1.1202442292513894], [0.0007184014440084, 0.0093340238528008, 9.141677029635757]], "pbc": [true, true, true], "a": 4.514... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4468256076090515, 0.0010993943553416355, -1.1339068828879488], [-0.29111633896431655, 4.434652772095277, -1.1373947420257084], [-0.038754000507581064, -0.0315496268055774, 9.131773109952823]], "pbc": [true, true, true... | 1.275414 | 1.397717 | [
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0.0121... | 1 | 1 | 0.199475 | 0.525484 | 0.182145 | 0.479609 | mattergen | mattergen_base |
mtgn_1288539_Rb1Cu1Ni1S2 | Rb1 Cu1 Ni1 S2 | Rb2 Cu2 Ni2 S4 | I-4m2 | 119 | null | 2025-12-11 06:41:15 | 1,064 | 2.17236 | 2.160907 | 1.906795 | 0.011453 | 0.254113 | 0.265566 | 0.265566 | -21.110696 | 0.35107 | 0.351311 | 0.22509 | -21.896439 | 0.000628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6836884308489637, 0.0023075923402764, -1.051452967540184], [-0.3023679905259682, 3.67308153833157, -1.045649899832704], [0.0648677836577919, 0.0604448638620129, 7.196337237983701]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.725908218421787, 0.003309332944186109, -1.0652802849137593], [-0.30472383906440903, 3.7135073088700814, -1.0589240172777683], [0.035856295824302394, 0.029899922086582868, 7.186611904394647]], "pbc": [true, true, true]... | 0.309157 | 0.351311 | [
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0.0291... | 6 | 6 | 0.21883 | 0.188263 | 0.230963 | 0.193128 | mattergen | mattergen_base |
mtgn_3419323_Ba1Ca1Ag2Sn2 | Ba1 Ca1 Ag2 Sn2 | Ba1 Ca1 Ag2 Sn2 | P-6m2 | 187 | -0.00181 | 2025-12-11 05:52:00 | 1,064 | 4.880927 | 4.880508 | 4.003855 | 0.00042 | 0.876652 | 0.877072 | 0.877072 | -20.079323 | 1.406895 | 1.407179 | 1.778049 | -20.704494 | 0.012209 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.958444075875517, -0.0021200512739637, 0.0005512631872566], [-2.47734794116052, 4.295080837625323, 0.0001399009025891], [0.0004150167441872, -0.0003360031202681, 7.755661807690838]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.911544004377241, -0.0022828129965276572, 0.00012253162408573022], [-2.4540739872210953, 4.254448451182694, 0.0003240392648304177], [-0.0002904312412546928, -0.00042790655516126877, 8.329019681336415]], "pbc": [true, t... | 1.530708 | 1.778049 | [
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0.04486... | 6 | 6 | 0.626652 | 1.419279 | 0.549065 | 1.392834 | mattergen | mattergen_base |
mtgn_3167850_Mn1Fe1Ni1Ge1H1 | Mn1 Fe1 Ni1 Ge1 H1 | Mn1 Fe1 Ni1 Ge1 H1 | Pmmm | 47 | null | 2025-12-11 04:25:47 | 1,064 | 3.337323 | 4.545115 | 3.820621 | 1.207791 | 0.724494 | 0.483297 | 1.207791 | -30.449708 | 2.973656 | 4.14632 | 2.672759 | -31.995766 | 0.000164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5567662773867537, 0.0001790169058811, 0.0025072132250958], [-0.0001226548488926, 3.604273032309636, -0.0003950890226289], [-0.0026876195473896, 0.0005022674584821, 3.628062659055732]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7167428160377196, 0.00017842322696379634, 0.002409535981754061], [-0.00013520529457249186, 3.7250279349191335, -0.0004195757920484638], [-0.0029033618745670483, 0.0004918911561098973, 3.615813574993203]], "pbc": [true... | 3.264245 | 4.14632 | [
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0.0549964... | 6 | 6 | 0.545466 | 0.312933 | 0.566261 | 0.251363 | mattergen | mattergen_base |
mtgn_649910_Na1Au1F4 | Na1 Au1 F4 | Na2 Au2 F8 | C2/m | 12 | 0.002032 | 2025-12-11 02:50:30 | 1,064 | 1.777784 | 1.777672 | 1.788917 | 0.000113 | 0.011245 | 0.011132 | 0.011245 | -22.161822 | 0.004134 | 0.004078 | 0.004724 | -22.362354 | 0.011855 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0256603477432495, 0.0241991711911415, 0.6088520888809112], [0.0856320728955893, 4.062389881677771, 0.5929054896639195], [0.0174815996016595, -0.0062642224102648, 5.35301032385594]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.106961314144649, 0.01772596508042638, 0.6584124253659555], [0.07942985991942027, 4.154859025248255, 0.6466069095159939], [0.06635167576223636, 0.04678529286177638, 5.466311020578492]], "pbc": [true, true, true], "a": ... | 0.004312 | 0.004724 | [
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mtgn_3270773_Li1Sc1Zn2Ga2 | Li1 Sc1 Zn2 Ga2 | Li1 Sc1 Zn2 Ga2 | P-3m1 | 164 | -0.000637 | 2025-12-11 04:59:47 | 1,064 | 4.100876 | 4.10486 | 5.607477 | 0.003983 | 1.502618 | 1.506601 | 1.506601 | -18.430873 | 1.596805 | 1.595109 | 4.786074 | -19.189848 | 0.021598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.305862483830608, -0.0011708768648631, 0.0011445714944362], [-2.151509573379556, 3.7300169509418812, -0.0005255092574422], [-0.0006991272419817, -0.0021372631825325, 6.020300536595498]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.32728331816394, -0.0014036866445316428, 0.0007971151634766413], [-2.1624098654801656, 3.7482258818292404, 0.0003195250334088971], [-0.0012236441323026624, -0.0010920942083554406, 6.18898227526281]], "pbc": [true, true... | 2.659329 | 4.786074 | [
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mtgn_3466039_Hf2Mg1Sc1 | Hf2 Mg1 Sc1 | Hf2 Mg1 Sc1 | P4mm | 99 | -0.000008 | 2025-12-11 00:10:01 | 1,064 | 4.292587 | 4.292258 | 5.061142 | 0.000329 | 0.768885 | 0.768556 | 0.768885 | -27.527955 | 4.267986 | 4.268756 | 3.559335 | -27.823414 | 0.021179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.151396382605302, 0.0003510600368241, -0.0014144659354621], [-0.0007440147464473, 3.15127438752161, -0.0009741386865894], [0.0043610874221907, 0.0029189327515161, 8.776433801988425]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.130780721939771, 0.0004090778906212515, -0.0013926064209323142], [-0.0006789769226530581, 3.1307385788611364, -0.0008566046552828892], [0.004784298696171826, 0.0034928711130847744, 9.413037134000168]], "pbc": [true, t... | 4.032025 | 4.268756 | [
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mtgn_3678051_Y1H1C1N2 | Y1 H1 C1 N2 | Y1 H1 C1 N2 | P-6m2 | 187 | null | 2025-12-11 06:38:25 | 1,064 | 2.073044 | 2.072996 | 2.778528 | 0.000048 | 0.705532 | 0.705483 | 0.705532 | -39.464669 | 0.003497 | 0.003497 | 0.010743 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.566097449668881, 0.0035510066167574, 0.0003722568293314], [-1.7857418865201258, 3.0863274833699257, 0.0013137327833781], [-0.0004230682469806, 0.0021968750083039, 5.373862508147165]], "pbc": [true, true, true], "a": 3... | null | 0.005913 | 0.010743 | null | [
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0.024130... | null | 6 | null | null | 0.601471 | 0.059657 | mattergen | mattergen_base |
mtgn_1040577_Sb2S4 | Sb2 S4 | Sb4 S8 | C2/m | 12 | 0.003751 | 2025-12-11 07:22:00 | 1,064 | 4.121298 | 3.085138 | 4.007533 | 1.03616 | 0.922395 | 0.113765 | 1.03616 | -25.89073 | 0.125288 | 0.038426 | 0.122981 | -25.792446 | 0.027689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7904223297668467, 0.0095078871491295, 0.9562200782470981], [1.466498046256684, 5.198455892563839, 2.1248196955029823], [0.0350802231186951, 0.2521239268333973, 7.869404682551695]], "pbc": [true, true, true], "a": 3.90... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.842066651021797, 0.008868432915704093, 0.9686195010260591], [1.480308594605213, 5.397359803489984, 2.171231923592081], [0.04296364199496551, 0.29960339068102665, 7.941452994570757]], "pbc": [true, true, true], "a": 3.... | 0.095565 | 0.125288 | [
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0.008092... | 6 | 6 | 0.820677 | 0.174255 | 0.785041 | 0.202253 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_872179_Hf4Zn1 | Hf4 Zn1 | Hf8 Zn2 | I4/mmm | 139 | -0.000016 | 2025-12-11 04:44:03 | 1,064 | 4.85811 | 4.865633 | 4.386446 | 0.007524 | 0.479187 | 0.471664 | 0.479187 | -41.218977 | 2.82013 | 2.823312 | 4.078028 | -41.459576 | 0.001477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1087402423173645, 0.0080743891416211, -0.4816403160813164], [-0.0626229822817209, 3.107798056543185, -0.4815666528520448], [-0.0074245549356264, -0.0062503050301727, 10.34781286358661]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2124043432081826, -0.0015943909814587175, -0.49445822505607767], [-0.0746895953125009, 3.211656650863793, -0.4946313080832123], [-0.07597664892644282, -0.07707437104453461, 10.179923778613372]], "pbc": [true, true, tr... | 3.24049 | 4.078028 | [
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-0.031725... | 6 | 6 | 0.355766 | 3.449147 | 0.343847 | 3.33766 | mattergen | mattergen_base |
mtgn_3653144_Cs1Li1Ca1Te2 | Cs1 Li1 Ca1 Te2 | Cs2 Li2 Ca2 Te4 | I-4m2 | 119 | null | 2025-12-10 23:45:37 | 1,064 | 2.278422 | 2.279234 | 2.26407 | 0.000812 | 0.015164 | 0.014352 | 0.015164 | -17.207947 | 0.01038 | 0.010398 | 0.010711 | -17.249586 | 0.001675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.754614677962026, -0.0010807061280937, -1.3936836644629464], [-0.4091606334275609, 4.737126754505591, -1.3937773739670922], [-0.0408300521144877, -0.0401567292854783, 8.69734480777934]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.734842480151702, -0.0006826970502959124, -1.3907293154343465], [-0.40663541381115464, 4.717312746862953, -1.3893501339550713], [0.04870965471846326, 0.06014495779853777, 8.983873222820145]], "pbc": [true, true, true],... | 0.010496 | 0.010711 | [
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mtgn_3416237_Rb1As2Ru1Rh1 | Rb1 As2 Ru1 Rh1 | Rb2 As4 Ru2 Rh2 | I-4m2 | 119 | null | 2025-12-11 03:00:18 | 1,064 | 4.585611 | 4.57094 | 3.703139 | 0.01467 | 0.867801 | 0.882472 | 0.882472 | -29.483425 | 0.781041 | 0.781918 | 0.370591 | -29.471083 | 0.006406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.901448418699124, -0.0057588409974798, -1.0811065229771994], [-0.2949237089355187, 3.889428751143544, -1.0853698436541845], [-0.0200070620103178, -0.01322827564575, 7.511173491512075]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9537199249900996, -0.005679269590265873, -1.0943257192802207], [-0.2990522395700112, 3.9410074837125824, -1.099841479275004], [-0.01909036782325168, -0.014454696866651568, 7.607240369015988]], "pbc": [true, true, true... | 0.644517 | 0.781918 | [
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0.014365308704... | 6 | 6 | 0.980453 | 0.178569 | 0.919415 | 0.176851 | mattergen | mattergen_base |
mtgn_3302768_Na2Ca2As2 | Na2 Ca2 As2 | Na2 Ca2 As2 | P4/nmm | 129 | -0.000445 | 2025-12-11 02:41:46 | 1,064 | 3.456273 | 3.457553 | 3.327643 | 0.00128 | 0.12991 | 0.12863 | 0.12991 | -20.881224 | 0.42582 | 0.425764 | 0.048037 | -21.110945 | 0.007912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.306221044376969, 0.0041995531757723, -0.0037142547679601], [-0.0038631044434122, 4.306017937817186, -0.0008973004932497], [0.0061436446043651, 0.0014405005285112, 7.833565419038758]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.356764880677168, 0.004075983112369691, -0.0035718886961760813], [-0.004081451414979044, 4.356796559162167, -0.0007709863611998819], [0.006609992673738732, 0.001723041188861208, 7.990391614823928]], "pbc": [true, true,... | 0.299873 | 0.42582 | [
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0.063528... | 1 | 1 | 0.032728 | 0.315854 | 0.036354 | 0.249112 | mattergen | mattergen_base |
mtgn_3443020_Sr1Ni1B2Os1 | Sr1 Ni1 B2 Os1 | Sr2 Ni2 B4 Os2 | I-4m2 | 119 | null | 2025-12-11 04:34:05 | 1,064 | 5.269006 | 5.267765 | 3.922766 | 0.001241 | 1.344999 | 1.34624 | 1.34624 | -33.343808 | 4.498391 | 4.515966 | 2.783342 | -33.629761 | 0.015683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5678261330208487, 0.0008321351906621, -1.1819083870542533], [-0.3905568603960861, 3.545644283466217, -1.1839298110502372], [-0.011314494316481, -0.0097853984849289, 5.939618790425033]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.622692289526412, -0.00011171768390731267, -1.1991652624092835], [-0.39822455091370434, 3.5993502256899084, -1.2033634647188964], [-0.03744052542793643, -0.04260900623398439, 5.94796540573874]], "pbc": [true, true, tru... | 3.932567 | 4.515966 | [
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0.022... | 6 | 6 | 0.666786 | 0.525048 | 0.673357 | 0.498101 | mattergen | mattergen_base |
mtgn_792577_Bi1Pb1O2F1 | Bi1 Pb1 O2 F1 | Bi2 Pb2 O4 F2 | Cm | 8 | 0.002277 | 2025-12-11 04:14:18 | 1,064 | 2.394905 | 2.510382 | 2.400191 | 0.115477 | 0.110191 | 0.005286 | 0.115477 | -27.013879 | 0.008247 | 0.010855 | 0.010812 | -27.131556 | 0.040766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5774674053957733, 0.0025283361728763, -1.0758197491458337], [-0.212273948050206, 4.125126622256752, -0.6965210476090873], [-0.1492215348855937, 0.5927574373602361, 5.90896307696818]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6065323510021816, 0.006483168790506559, -1.0662583036832234], [-0.188846940314035, 4.172540426189173, -0.6202966168264985], [-0.04124597440048469, 0.7671880772859124, 6.220900444895746]], "pbc": [true, true, true], "a... | 0.009971 | 0.010855 | [
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-0.... | 0 | 6 | 0.101106 | 0.091505 | 0.150836 | -0.01325 | mattergen | mattergen_base |
mtgn_3660911_Li1Y1Mg2Ge2 | Li1 Y1 Mg2 Ge2 | Li1 Y1 Mg2 Ge2 | P-3m1 | 164 | -0.004109 | 2025-12-11 01:40:28 | 1,064 | 7.393967 | 7.394362 | 5.617735 | 0.000395 | 1.776626 | 1.776231 | 1.776626 | -23.421279 | 4.684319 | 4.684238 | 0.743876 | -23.704193 | 0.010523 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.451483433764237, -0.0076939445801301, 0.0040149278867661], [-2.218804682283336, 3.8589064735171372, 0.0011073031257558], [-0.0064041374980325, -0.0054727178652273, 6.821315396104483]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4798414059344625, -0.007455925217620098, 0.004456797762619907], [-2.2326903208966282, 3.883374340662582, 0.0006413158822268977], [-0.005778275463600138, -0.005952728635727162, 6.83270503174015]], "pbc": [true, true, t... | 3.370811 | 4.684319 | [
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0.0346... | 6 | 6 | 0.24608 | 0.697065 | 0.243118 | 0.683814 | mattergen | mattergen_base |
mtgn_868052_Ru1O4 | Ru1 O4 | Ru1 O4 | P-43m | 215 | -0.000897 | 2025-12-11 03:26:01 | 1,064 | 2.552119 | 2.551845 | 2.552138 | 0.000274 | 0.000294 | 0.000019 | 0.000294 | -32.507172 | 0.017652 | 0.017634 | 0.017632 | -32.248428 | 0.051294 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.321155903042421, -0.0053848891460715, 0.0034719970949721], [0.0085865635318585, 4.3227371678318045, 0.0049359841658225], [-0.0056040650387342, -0.004230206778866, 4.32267245080444]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.780232580507994, -0.005184805967990065, 0.004278677381794741], [0.010285541272376447, 4.791898097946769, 0.004402155389804522], [-0.005761439040792199, -0.005757315234685158, 4.778245105252035]], "pbc": [true, true, t... | 0.01764 | 0.017652 | [
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mtgn_3613955_Rb1Li3S2 | Rb1 Li3 S2 | Rb1 Li3 S2 | P-3m1 | 164 | 0.006735 | 2025-12-11 03:46:20 | 1,064 | 2.113155 | 2.113226 | 2.149751 | 0.000071 | 0.036526 | 0.036597 | 0.036597 | -22.246666 | 0.004756 | 0.004756 | 0.005559 | -22.302345 | 0.001092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112436927110084, -0.0001439175300419, -0.0003315664441636], [-2.0557927124918356, 3.562375495948713, 0.0016371204195466], [0.0012738913337539, -0.0021479438899355, 7.694767526920806]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.214195022983532, 2.7285003276836177e-06, -0.0006238981630625731], [-2.106531220405343, 3.65063447217946, 0.0018067642597541002], [0.0007538653325278986, -0.0021472419949021457, 7.6860209317121635]], "pbc": [true, true... | 0.005023 | 0.005559 | [
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-0.0005780... | 6 | 6 | 0.172168 | 0.008085 | 0.170474 | 0.003098 | mattergen | mattergen_base |
mtgn_2862821_Li1Mg1Al1O3 | Li1 Mg1 Al1 O3 | Li2 Mg2 Al2 O6 | Imm2 | 44 | 0.008551 | 2025-12-11 06:49:14 | 1,064 | 1.805686 | 1.800167 | 1.799973 | 0.005519 | 0.000194 | 0.005713 | 0.005713 | -38.074397 | 0.001191 | 0.001194 | 0.001194 | -38.088051 | 0.003331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.731144586541876, 0.0005325909121481, -0.8053600587968567], [-0.4654114197221421, 3.6420435885530824, -1.575915213067358], [0.0003053313412272, -0.0125238370691759, 5.035821880833841]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7655915835704192, 0.0005315371752491002, -0.8155385912665324], [-0.4692861001083573, 3.6722262312595846, -1.5890417432688169], [-0.0038878557433013627, -0.009932746117791026, 5.085235094193902]], "pbc": [true, true, t... | 0.001193 | 0.001194 | [
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0.0027... | 0 | 0 | 0.1377 | 0.066426 | 0.151781 | 0.091921 | mattergen | mattergen_base |
mtgn_1395305_Ce2C1Br2 | Ce2 C1 Br2 | Ce2 C1 Br2 | P-3m1 | 164 | 0.012992 | 2025-12-11 00:44:44 | 1,064 | 3.993942 | 3.993526 | 2.620126 | 0.000416 | 1.3734 | 1.373816 | 1.373816 | -29.965648 | 1.877757 | 1.876712 | 0.727503 | -30.078913 | 0.064353 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.812688555719129, -0.0012927988264126, -0.0028678217525695], [-1.9053547015825325, 3.302267517645964, 0.0023109146239524], [0.005407578317054, 4.67014127607e-05, 9.902243887205923]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.857161959932438, -0.00125826755844576, -0.0028797060053919288], [-1.92753657291262, 3.3409317326283334, 0.0024415807779594413], [0.006082931753929522, 4.3229594367574685e-05, 10.868832546086825]], "pbc": [true, true, ... | 1.493991 | 1.877757 | [
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0.0799905... | 6 | 6 | 0.365983 | 0.691094 | 0.35196 | 0.75325 | mattergen | mattergen_base |
mtgn_3304405_Tl2Te1H2 | Tl2 Te1 H2 | Tl4 Te2 H4 | Cmmm | 65 | 0.00856 | 2025-12-11 04:39:17 | 1,064 | 3.744138 | 3.311206 | 3.312709 | 0.432932 | 0.001503 | 0.43143 | 0.432932 | -14.704538 | 0.943595 | 0.773102 | 0.770804 | -15.285873 | 0.002532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6549918936063115, -0.0002421703502937, 0.0023280284378865], [0.0022558333385941, 5.302825478247412, 0.1464984073481093], [-0.0006778351847174, 0.0569053812072843, 5.310133605090322]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.537559263980382, -0.0003674757829894166, 0.0018905719548558], [0.002100148308779053, 5.284782445948731, 0.031826788732467456], [-0.0011577610027212165, -0.05780343578286993, 5.294357836897048]], "pbc": [true, true, tr... | 0.829167 | 0.943595 | [
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mtgn_3265687_K1Sb2Pd1Rh1 | K1 Sb2 Pd1 Rh1 | K2 Sb4 Pd2 Rh2 | I-4m2 | 119 | 0.00812 | 2025-12-11 01:49:19 | 1,064 | 3.667996 | 3.66452 | 3.358566 | 0.003476 | 0.305954 | 0.30943 | 0.30943 | -23.857898 | 1.816837 | 1.81549 | 1.845282 | -24.075359 | 0.01637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.307373861075119, -0.0083050077604244, -1.484810219014248], [-0.5245620291845816, 4.275407870417215, -1.4834942122342216], [-0.0920800364351351, -0.0979545102758866, 6.636485720790504]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.24074932969957, -0.0011734190752349328, -1.471647051385983], [-0.5104055968924784, 4.210914621524998, -1.4730290023824308], [0.13413033890512913, 0.1525052572216846, 7.233775974073117]], "pbc": [true, true, true], "a"... | 1.82587 | 1.845282 | [
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mtgn_3167859_K1Mn1Ni1P2 | K1 Mn1 Ni1 P2 | K2 Mn2 Ni2 P4 | I-4m2 | 119 | -0.004412 | 2025-12-11 02:25:24 | 1,064 | 4.87215 | 4.850934 | 3.705676 | 0.021216 | 1.145258 | 1.166474 | 1.166474 | -29.093532 | 2.910953 | 2.902596 | 1.170785 | -29.565931 | 0.006511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5768923430205106, -0.0144295282365158, -0.9625790238312859], [-0.2451832432690234, 3.5676976731279333, -0.964303739704998], [-0.0077024757227467, -0.0059471966824544, 7.103964232109109]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6723000495796985, -0.01484051762302213, -0.9891937479286961], [-0.25163590109139344, 3.6623537025105737, -0.9905376625155115], [-0.06599734815665391, -0.06732657584412449, 7.085478144898511]], "pbc": [true, true, true... | 2.328111 | 2.910953 | [
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mtgn_3306415_Ba1Sr1P1Cl1 | Ba1 Sr1 P1 Cl1 | Ba3 Sr3 P3 Cl3 | R3m | 160 | 0.007466 | 2025-12-10 23:47:23 | 1,064 | 2.727933 | 2.736621 | 2.571912 | 0.008689 | 0.16471 | 0.156021 | 0.16471 | -17.299392 | 0.041423 | 0.042388 | 0.023037 | -17.403009 | 0.004528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.261988349637605, -0.0007815446080904, 1.214860611012833], [1.959051377495127, 3.786047762234368, 1.2121290869572476], [0.0030069983137838, 0.004897406720315, 8.07985747578974]], "pbc": [true, true, true], "a": 4.43175... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.30631771697386, -0.0007268341999875838, 1.2278270064209558], [1.9795697637230623, 3.82484640802765, 1.2247632768012924], [-0.018006735316523078, -0.008444176020892542, 8.239907332100332]], "pbc": [true, true, true], "... | 0.035616 | 0.042388 | [
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0.0370... | 6 | 6 | 0.095891 | 0.210682 | 0.074791 | 0.220263 | mattergen | mattergen_base |
mtgn_3414725_Cd1Sn1Sb2 | Cd1 Sn1 Sb2 | Cd3 Sn3 Sb6 | R3m | 160 | 0.006042 | 2025-12-11 00:21:13 | 1,064 | 3.184554 | 3.205011 | 3.547067 | 0.020458 | 0.342055 | 0.362513 | 0.362513 | -12.860193 | 0.935673 | 0.806659 | 0.834915 | -13.135315 | 0.019952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.44113746111609, -0.0097832697060101, 1.3860641617950793], [1.9999177840621754, 3.967332882307007, 1.3853661361653664], [-0.03669908463908, -0.0197213116686517, 7.945473300067631]], "pbc": [true, true, true], "a": 4.65... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.48013321039357, -0.0017850076943903713, 1.3959563619621347], [2.0248164731207345, 3.9970477170771104, 1.3948434985063205], [-0.08294567651785667, -0.04887254643441371, 8.148833034107819]], "pbc": [true, true, true], "... | 0.859082 | 0.935673 | [
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mtgn_608544_Ca2Bi1F2 | Ca2 Bi1 F2 | Ca4 Bi2 F4 | I4/mmm | 139 | 0.000008 | 2025-12-11 03:35:33 | 1,064 | 2.130203 | 2.133696 | 2.428943 | 0.003494 | 0.295247 | 0.29874 | 0.29874 | -24.687999 | 0.012816 | 0.012678 | 0.012825 | -24.99873 | 0.004116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.734644298794692, -0.0006831115211408, -1.0265890273042608], [-0.2819288528908807, 3.7228747366873, -1.0265046084323162], [0.0117804314833775, 0.011173316893064, 7.338365012683057]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.732315251348515, -0.0006846372422496958, -1.0253970722374248], [-0.281941375242574, 3.7220555453080255, -1.025991000600703], [0.022698324652006586, 0.021616279449167285, 7.369578720034099]], "pbc": [true, true, true],... | 0.012773 | 0.012825 | [
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mtgn_3177707_Ce2Cd1Co2 | Ce2 Cd1 Co2 | Ce4 Cd2 Co4 | Cmmm | 65 | -0.000035 | 2025-12-10 23:59:43 | 1,064 | 5.931401 | 5.383835 | 4.195621 | 0.547567 | 1.188214 | 1.73578 | 1.73578 | -27.944023 | 3.430892 | 3.350892 | 3.553693 | -28.329346 | 0.008553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.571628703135907, -0.0011220533994827, 0.0027193395368479], [0.0015662901847719, 3.606219567088108, -0.8901395370064814], [-0.0053232299158565, -0.0308562147324608, 7.646778257408264]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.657857801588816, -0.0007932104392367466, 0.003563530236186084], [0.0017029882317752705, 3.5616696276854185, -0.8772740313117068], [-0.0038101520154363317, 0.052847066497086884, 7.873427565760656]], "pbc": [true, true,... | 3.445159 | 3.553693 | [
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0.0135141087... | 6 | 6 | 0.576156 | 1.770345 | 0.533799 | 1.663834 | mattergen | mattergen_base |
mtgn_662379_Ba1Cu2P2H1 | Ba1 Cu2 P2 H1 | Ba2 Cu4 P4 H2 | I4mm | 107 | 0.001407 | 2025-12-11 07:13:55 | 1,064 | 3.403775 | 3.376969 | 3.782265 | 0.026806 | 0.405295 | 0.37849 | 0.405295 | -25.946001 | 0.3206 | 0.336929 | 1.210796 | -26.968037 | 0.011909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8418650795386213, 0.0059736737685719, -1.2795858959014377], [-0.4192652784253607, 3.8184187796356572, -1.281244080040336], [0.0451385202931278, 0.0525426414617683, 6.5527845435822165]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.853652187072826, -0.0003689726539365879, -1.2822634151079333], [-0.4268128709879294, 3.8291583883503066, -1.2837469350859396], [0.0646986435269871, 0.0747418490056549, 6.625155600553876]], "pbc": [true, true, true], "... | 0.622775 | 1.210796 | [
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0.0311... | 6 | 6 | 0.23868 | 0.252214 | 0.236677 | 0.236581 | mattergen | mattergen_base |
mtgn_2873507_Ce2In2N2 | Ce2 In2 N2 | Ce2 In2 N2 | P4/nmm | 129 | -0.003731 | 2025-12-11 05:27:45 | 1,064 | 4.755128 | 5.052173 | 3.779743 | 0.297044 | 1.27243 | 0.975385 | 1.27243 | -39.465149 | 4.066515 | 4.422731 | 2.842773 | -40.089664 | 0.001983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6188115541073995, -0.0008123511316563, 1.7480981662534019], [-6.2391300168e-05, 4.019354076010936, 0.0015444048837868], [0.0855949814582075, -0.0034062288834933, 9.03502491538175]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.632725841130835, -0.0007174095805959198, 1.7560771929670096], [1.2673724162707305e-05, 4.034262288173504, 0.0016214446988587386], [0.1362715683465613, -0.003223121162791974, 8.972025401057016]], "pbc": [true, true, tr... | 3.77734 | 4.422731 | [
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-0.0039267781... | 6 | 6 | 0.31049 | 1.228903 | 0.311906 | 1.245423 | mattergen | mattergen_base |
mtgn_3536933_Ba2H2F2 | Ba2 H2 F2 | Ba2 H2 F2 | P4/nmm | 129 | 0.006815 | 2025-12-11 07:10:11 | 1,064 | 1.864137 | 1.864298 | 1.926114 | 0.000161 | 0.061816 | 0.061976 | 0.061976 | -26.904842 | 0.00287 | 0.00287 | 0.003816 | -27.214245 | 0.001049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9474747798074272, 0.0049817549013672, -0.0054746174472593], [-0.0043266560065267, 3.947097812726524, -0.0056448945053779], [0.0101667273497459, 0.0088006047363823, 6.842389948053778]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.959379292974532, 0.004404308620290794, -0.0057121209124267975], [-0.004933543561711617, 3.959520080078053, -0.006508319996455666], [0.00990585632632802, 0.007463764304532361, 6.9331785684763885]], "pbc": [true, true, ... | 0.003185 | 0.003816 | [
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mtgn_639922_Li2Tl1Pd1 | Li2 Tl1 Pd1 | Li4 Tl2 Pd2 | I-4m2 | 119 | 0.000138 | 2025-12-11 00:27:49 | 1,064 | 1.907993 | 1.838565 | 2.25766 | 0.069429 | 0.419095 | 0.349666 | 0.419095 | -12.648054 | 3.310127 | 3.102583 | 2.183123 | -12.874015 | 0.0011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9875218140747135, -0.0253276194890784, -1.8456701475311588], [-0.9152821286627927, 3.884088811039709, -1.8440218672347242], [-0.2669345758104255, -0.3353366958372819, 4.516847352450673]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8648234889354973, 0.003479881590785947, -1.8222877020090844], [-0.8591014517499433, 3.768034966688385, -1.819302087924224], [-0.0978490203921018, -0.12118579108676357, 4.807969230103913]], "pbc": [true, true, true], "... | 2.865278 | 3.310127 | [
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mtgn_3283050_Y2H2O2 | Y2 H2 O2 | Y6 H6 O6 | R-3m | 166 | 0.007384 | 2025-12-11 05:37:22 | 1,064 | 2.320081 | 2.323635 | 2.262175 | 0.003554 | 0.06146 | 0.057906 | 0.06146 | -43.006665 | 0.008707 | 0.008865 | 0.006078 | -42.942467 | 0.006654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.533676157807735, -0.0017644727701646, 1.0118508929634886], [1.623654852746213, 3.1385448622379903, 1.0119272409259104], [-0.0028849868272637, -0.0019161633167099, 6.686496132895309]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5862961229397965, -0.0019942252791938786, 1.0269756874826876], [1.6476757956780315, 3.1851371309719325, 1.0269697238458357], [0.02424599958184274, 0.014406497532282734, 6.691570966082447]], "pbc": [true, true, true], ... | 0.007883 | 0.008865 | [
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-0.0... | 6 | 6 | 0.128395 | 0.139837 | 0.114512 | 0.129191 | mattergen | mattergen_base |
mtgn_3648564_Cs1Li1Mg1O2 | Cs1 Li1 Mg1 O2 | Cs2 Li2 Mg2 O4 | I-4m2 | 119 | 0.00592 | 2025-12-10 23:37:44 | 1,064 | 1.870991 | 1.871953 | 1.927773 | 0.000962 | 0.055821 | 0.056782 | 0.056782 | -23.73271 | 0.002539 | 0.002564 | 0.003112 | -23.72629 | 0.001315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4662206274400122, 0.0004761396937849, -0.9993097598993622], [-0.2891800575515851, 3.4546730671857544, -0.999401708734497], [-0.0164775785423073, -0.0116379055345552, 6.475190978076235]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4849883880340857, 0.0006486106413475149, -1.0055523581143089], [-0.2903724677142137, 3.473028004304802, -1.0049374056097733], [0.004441579035068401, 0.012467115566099488, 6.588523633264306]], "pbc": [true, true, true]... | 0.002738 | 0.003112 | [
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mtgn_3469105_Zn2Mo1Rh3 | Zn2 Mo1 Rh3 | Zn2 Mo1 Rh3 | P4/mmm | 123 | 0.000614 | 2025-12-11 01:35:50 | 1,064 | 5.413795 | 5.41451 | 6.843404 | 0.000715 | 1.428893 | 1.429609 | 1.429609 | -36.807908 | 2.163141 | 2.162735 | 5.176956 | -37.410103 | 0.00447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.80037442704348, 0.0066596223267729, -0.0018285759032421], [-0.0065505885104189, 2.7999852602485236, -0.0030587572882503], [0.0060139607229714, 0.0117690563539326, 10.411005769382625]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8878430189811164, 0.007035519810544556, -0.0017755733143104875], [-0.006588509673817023, 2.8878886004233393, -0.0032079408226404786], [0.006323199551861837, 0.01143990706239547, 10.285210800829669]], "pbc": [true, tru... | 3.16761 | 5.176956 | [
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0.12782241... | 6 | 6 | 1.032533 | 0.508518 | 1.113881 | 0.528754 | mattergen | mattergen_base |
mtgn_3352269_Mg2Sb2Rh2 | Mg2 Sb2 Rh2 | Mg2 Sb2 Rh2 | P4/nmm | 129 | -0.003414 | 2025-12-11 04:03:28 | 1,064 | 3.211511 | 3.210388 | 2.982136 | 0.001123 | 0.228252 | 0.229375 | 0.229375 | -28.834398 | 2.612509 | 2.61308 | 3.436631 | -29.384073 | 0.014641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.289841798346143, -0.0008697793034347, -0.0020656261458338], [0.001142980294547, 4.289575060581404, -0.0003437610214188], [0.0008361229030356, 0.0016609724552765, 6.242267034376134]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408608073561457, -0.0010463447946648422, -0.002248337977687512], [0.0010218834039502774, 4.408438892905799, -0.0011268705226505523], [0.0005776878630656129, 0.000532823575552423, 6.1806167887463515]], "pbc": [true, tr... | 2.887407 | 3.436631 | [
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mtgn_3382205_Ag1Ru1Br4 | Ag1 Ru1 Br4 | Ag1 Ru1 Br4 | P2/m | 10 | 0.005049 | 2025-12-11 04:49:58 | 1,064 | 2.627076 | 2.601471 | 2.505154 | 0.025606 | 0.096316 | 0.121922 | 0.121922 | -20.092436 | 0.301381 | 0.113801 | 0.137836 | -20.457462 | 0.052712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.788950314421501, 0.0003728303798248, 0.0007093567772266], [0.0003373575455172, 5.856418449697408, -0.2202266643576978], [0.0005867815633329, 0.0212593822182288, 7.071250496342677]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.814615077490005, 0.001162460770234118, 0.00022121428666809924], [0.0014607879124058918, 6.522835336865741, -0.31839281388456947], [-0.0003335394263218339, -0.08281316302168572, 7.491613578523593]], "pbc": [true, true,... | 0.184339 | 0.301381 | [
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0.05621... | 6 | 6 | 0.094673 | 0.083206 | 0.073606 | 0.09634 | mattergen | mattergen_base |
mtgn_1377611_Mg2Al1Au3 | Mg2 Al1 Au3 | Mg2 Al1 Au3 | P-3m1 | 164 | 0.001362 | 2025-12-11 01:08:55 | 1,064 | 7.334615 | 7.213445 | 1.509825 | 0.121171 | 5.70362 | 5.824791 | 5.824791 | -19.507099 | 5.928498 | 5.828644 | 3.822927 | -19.830196 | 0.006948 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582506339541654, -0.0023228975909044, 0.0072113062692967], [-2.294213014042824, 3.965878328572768, -0.0082664133838913], [0.0025145091107063, -0.0017415483241647, 5.593240674637204]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.615746574925403, -0.00024583886346131375, 0.00458956819809869], [-2.3090413901206857, 3.996209402084688, -0.005390720142535458], [-0.0007693415165094172, 0.0005243652045691959, 5.680870858942139]], "pbc": [true, true,... | 5.193356 | 5.928498 | [
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0.042451909... | 6 | 6 | 0.007413 | 0.271951 | -0.026619 | 0.287545 | mattergen | mattergen_base |
mtgn_3038733_Cs1B2Pt2 | Cs1 B2 Pt2 | Cs2 B4 Pt4 | C2/m | 12 | -0.020004 | 2025-12-11 03:46:40 | 1,064 | 2.843456 | 2.833004 | 2.442794 | 0.010452 | 0.390209 | 0.400662 | 0.400662 | -28.240495 | 0.047337 | 0.054853 | 0.052379 | -27.736135 | 0.012053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9956700928025626, 0.4865231100198539, -1.2108129271138268], [0.1758342849330559, 4.0034561465614855, -1.2688976405821717], [-0.381597222382592, -0.5162244428508029, 7.2314431914988715]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.011609526205014, 0.46617413561068965, -1.2199976891970017], [0.159090473487304, 4.022817408368103, -1.261036405381002], [-0.4140058782574466, -0.5193494415068014, 7.174814237262854]], "pbc": [true, true, true], "a": 4... | 0.051523 | 0.054853 | [
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-0.0... | 6 | 6 | 0.338522 | 0.43572 | 0.332821 | 0.377158 | mattergen | mattergen_base |
mtgn_3596068_Y2H2S2 | Y2 H2 S2 | Y2 H2 S2 | P6_3/mmc | 194 | 0.000003 | 2025-12-11 05:34:47 | 1,064 | 3.008142 | 3.008425 | 2.825261 | 0.000283 | 0.183163 | 0.182881 | 0.183163 | -37.137196 | 0.020478 | 0.020492 | 0.010088 | -37.231453 | 0.000645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.735028556795541, 0.0004112070261005, 0.0001562577406186], [-1.8675742577322447, 3.2346770786323416, -0.0005011384552854], [-0.0007021328783869, 0.0009467573456706, 7.370726919048806]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.766603914698639, 0.00019437917781943542, 0.0002663157188980773], [-1.883553244140781, 3.2620572908338032, -0.0005704541951283228], [-0.0004957231629743646, 0.0009348127899595469, 7.469204308467694]], "pbc": [true, tru... | 0.017019 | 0.020492 | [
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0.03110929... | 6 | 6 | 0.127646 | 0.083998 | 0.131978 | 0.090853 | mattergen | mattergen_base |
mtgn_3650820_H3S1Br1 | H3 S1 Br1 | H6 S2 Br2 | Cm | 8 | 0.001838 | 2025-12-11 05:42:24 | 1,064 | 2.033549 | 1.972541 | 2.0269 | 0.061008 | 0.054359 | 0.00665 | 0.061008 | -17.02548 | 0.004721 | 0.004157 | 0.004662 | -16.976412 | 0.077704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.677636114461075, -0.0765848328724242, -1.1762424967023761], [-1.1713802046685147, 3.941126094141911, 1.4183991417898631], [-0.2784829716042932, 0.076245911184246, 4.8120075265842095]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.079896728670548, -0.22400264545851295, -1.2634565964190614], [-1.3606092736791446, 4.084433131548073, 1.6498904746641543], [-0.2913728907360424, 0.22976060962444628, 5.21133794095287]], "pbc": [true, true, true], "a":... | 0.004513 | 0.004721 | [
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-0.01261... | 6 | 6 | 0.156894 | 0.16399 | 0.153385 | 0.173441 | mattergen | mattergen_base |
mtgn_3417306_Ba1Co1Re1P2 | Ba1 Co1 Re1 P2 | Ba2 Co2 Re2 P4 | I-4m2 | 119 | null | 2025-12-11 05:26:21 | 1,064 | 4.531453 | 4.514108 | 4.572962 | 0.017345 | 0.058855 | 0.041509 | 0.058855 | -35.728236 | 2.381631 | 2.391624 | 3.049489 | -35.775322 | 0.011565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7586637399229144, -0.0053212038689494, -1.1270589439983139], [-0.3328003550499206, 3.7438628087511856, -1.1275115248455654], [-0.0113802611757194, -0.0111666163629233, 6.794860382072117]], "pbc": [true, true, true], "... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.844899178095139, -0.0054325070726511954, -1.1529962514921266], [-0.3404207260286684, 3.8292529441483394, -1.1534422441376622], [-0.07960966194855128, -0.08559615430070557, 6.7249171624022654]], "pbc": [true, true, tru... | 2.607582 | 3.049489 | [
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0.058651590... | 6 | 6 | 0.388204 | 0.625993 | 0.398338 | 0.614691 | mattergen | mattergen_base |
mtgn_2949809_Ce2Bi1N2 | Ce2 Bi1 N2 | Ce4 Bi2 N4 | I4/mmm | 139 | 0.000016 | 2025-12-11 00:06:15 | 1,064 | 5.172486 | 5.172447 | 4.982637 | 0.00004 | 0.18981 | 0.189849 | 0.189849 | -38.852603 | 1.74101 | 1.745625 | 1.893957 | -38.84309 | 0.003447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8074780972806286, -0.0034716609708581, -1.0440363455186734], [-0.2785780313206974, 3.8017881596126677, -1.0284426378711236], [-0.0173187196455749, -0.0335010271624615, 7.369195279197625]], "pbc": [true, true, true], "... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8251082625198984, -0.00270139771512176, -1.0462735556750578], [-0.27808197576314764, 3.8208092227755968, -1.0270019135911574], [-0.004872292615246375, -0.013358584059117612, 7.4306440086172785]], "pbc": [true, true, t... | 1.79353 | 1.893957 | [
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0.042581... | 6 | 6 | 0.513003 | 0.925758 | 0.505021 | 0.893558 | mattergen | mattergen_base |
mtgn_742201_Tl4Sb1 | Tl4 Sb1 | Tl8 Sb2 | I4/m | 87 | 0.001111 | 2025-12-11 05:17:41 | 1,064 | 4.475309 | 4.548734 | 4.545317 | 0.073425 | 0.003417 | 0.070008 | 0.073425 | -13.075907 | 5.090028 | 5.404284 | 5.153117 | -13.606234 | 0.031579 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.334114296616477, -0.0017628794127921, 1.306232973488748], [2.1585872223695337, 5.77281639295702, 0.6652152169637701], [0.5198231897470887, 0.0643251092280277, 6.148848977606168]], "pbc": [true, true, true], "a": 4.526... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.438415720175948, 0.0005678144553107095, 1.3336048155308384], [2.222660607809285, 5.919653337920051, 0.6498623608286836], [0.5224925789304845, 0.035721692945093184, 6.309911632934704]], "pbc": [true, true, true], "a": ... | 5.21581 | 5.404284 | [
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-0.014768... | 6 | 6 | 1.388608 | 1.756549 | 1.427573 | 1.798431 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1309094_Ba1Li1As2Au1 | Ba1 Li1 As2 Au1 | Ba2 Li2 As4 Au2 | I-4m2 | 119 | -0.001768 | 2025-12-11 05:53:33 | 1,064 | 3.569251 | 3.62496 | 4.717203 | 0.055709 | 1.092243 | 1.147952 | 1.147952 | -20.098287 | 0.977474 | 1.033846 | 1.889393 | -20.245142 | 0.001803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.220901340829149, -0.0404973102082393, -1.592340773490561], [-0.5607029047332384, 4.1898297289626125, -1.5766887490749235], [-0.021223340470814, -0.0486651267218042, 6.324619712587757]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.266278219339561, -0.037352071536969005, -1.6097131148884947], [-0.5621973724447776, 4.236283636224887, -1.5913318089052164], [-0.024689637452310946, -0.04898820527176945, 6.385142379707684]], "pbc": [true, true, true]... | 1.300238 | 1.889393 | [
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0.0670304304721... | 6 | 6 | 0.242615 | 0.724202 | 0.229717 | 0.725708 | mattergen | mattergen_base |
mtgn_790037_Li1Pd4 | Li1 Pd4 | Li2 Pd8 | C2/m | 12 | 0.000035 | 2025-12-11 01:58:39 | 1,064 | 3.920403 | 5.196081 | 4.697218 | 1.275678 | 0.498863 | 0.776815 | 1.275678 | -23.687847 | 4.628721 | 5.017146 | 4.551566 | -23.681822 | 0.004757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5994318138595864, 0.0054158886070482, 0.7760292241454689], [1.1494245024923735, 4.4490587107680755, 0.9168193486897004], [-0.3956970393101801, 0.5374283148661908, 6.0736325778118045]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.658390159606116, 0.0005239555159509059, 0.7933682896254265], [1.1752608391843657, 4.547960369571639, 0.9093918676797332], [-0.38650787884416216, 0.5198190220659468, 6.1452361614031545]], "pbc": [true, true, true], "a"... | 4.732478 | 5.017146 | [
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0.02914541... | [
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0.03612... | 6 | 6 | 0.724325 | 3.416011 | 0.716122 | 3.358537 | mattergen | mattergen_base |
mtgn_3154667_Sc1Bi2H1 | Sc1 Bi2 H1 | Sc1 Bi2 H1 | P-6m2 | 187 | 0.008706 | 2025-12-11 00:17:41 | 1,064 | 4.252208 | 4.251999 | 4.396545 | 0.000209 | 0.144546 | 0.144337 | 0.144546 | -18.827569 | 0.987863 | 0.987724 | 0.723955 | -18.94018 | 0.007364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3681990125093084, -0.0022803116991386, -0.0014323652997211], [-1.6820812528350104, 2.918087696529811, 0.00101741122206], [0.0052726832148498, 0.0049114832564539, 9.182386841121025]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4383604529727907, -0.0040003081926743185, -0.0023186297298900494], [-1.7185693961135045, 2.978868659310447, 0.0005580527376116098], [0.0027016732067838643, 0.002120323241688975, 8.731110439103414]], "pbc": [true, true... | 0.899847 | 0.987863 | [
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0.010340... | [
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0.0079187569... | 6 | 6 | 0.222202 | 2.431956 | 0.261215 | 2.486628 | mattergen | mattergen_base |
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