material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_723030_Rb1Sr1Nb1N2O1 | Rb1 Sr1 Nb1 N2 O1 | Rb1 Sr1 Nb1 N2 O1 | Pm | 6 | null | 2025-12-11 14:23:05 | 1,064 | 2.433705 | 2.263811 | 2.343065 | 0.169894 | 0.079254 | 0.09064 | 0.169894 | -42.710375 | 0.01095 | 0.006471 | 0.007341 | -42.381905 | 0.013991 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4857382712704847, 1.74089448108e-05, 0.0016784090549175], [-0.0012621061618371, 5.160738106301302, 2.7702666561904055], [-0.0028141313268293, 0.0294484242150673, 6.275289125169993]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.509781656761077, -0.0001261999727826336, 0.0018441757783931967], [-0.0013719875986161058, 5.243791098798772, 2.8102752766071415], [-0.002525958522954689, 0.08886233312632144, 6.256887874683852]], "pbc": [true, true, t... | 0.008254 | 0.01095 | [
-0.038557048353889935,
-0.03711181673005512,
0.026223690529386206,
-0.09173082750926514,
0.03136330622985805,
-0.07287833076479039,
-0.06605532787058022,
-0.02064728084477144,
-0.001882382731806793,
-0.019711214779219697,
-0.023732513803353006,
-0.12031044360546704,
0.030261963051965424,
-... | [
-0.0441769716066475,
-0.030618052558324883,
0.028750588702670596,
-0.09595001872715166,
0.03706631285559714,
-0.06770887570878627,
-0.066621047762934,
-0.02671512396957787,
-0.005447349993739743,
-0.023849424797842536,
-0.027112713530521738,
-0.12142630064634342,
0.03257501089879755,
-0.01... | 6 | 6 | 0.312019 | 0.479057 | 0.302603 | 0.416709 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3254413_Ca1Mg1Ga4 | Ca1 Mg1 Ga4 | Ca1 Mg1 Ga4 | P-6m2 | 187 | -0.000583 | 2025-12-11 14:17:07 | 1,064 | 7.193359 | 7.194044 | 5.725982 | 0.000685 | 1.468062 | 1.467377 | 1.468062 | -17.012323 | 2.597674 | 2.60061 | 3.44843 | -17.688356 | 0.01057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408155693311747, -0.0064352958092776, 0.0008341321981897], [-2.1976038387633445, 3.8209598912771114, -0.0092086607884709], [-0.0006604298467949, 0.0162209149270099, 7.0416241498224466]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.44523714259284, -0.006194605967325303, 0.0006345355611501325], [-2.215835273504739, 3.852317447133234, -0.00917479299915255], [-0.0009948972639273422, 0.01635343772725037, 7.093621484686175]], "pbc": [true, true, true... | 2.882238 | 3.44843 | [
-0.02526250075675122,
0.05726807802845959,
0.0874549415042612,
-0.09918952255598258,
-0.07174704666404612,
-0.006538496560655342,
0.05045966571182723,
-0.11815929343495722,
0.10973998049328741,
0.0851073196335197,
0.058154923991633856,
-0.12373582488926183,
0.017436147644569248,
-0.0032156... | [
-0.023812857118378713,
0.059377047661371536,
0.08777319462124061,
-0.10573962253742057,
-0.07196633202756192,
-0.004637106098086635,
0.04823800771867496,
-0.12097087343484629,
0.11052798282938249,
0.08387789525679833,
0.05978184164669589,
-0.1265158374311758,
0.015427656677300719,
0.000933... | 6 | 6 | 0.656421 | 1.112841 | 0.627408 | 1.081788 | mattergen | mattergen_base |
mtgn_3319922_Cs1Li1Cd2Bi2 | Cs1 Li1 Cd2 Bi2 | Cs1 Li1 Cd2 Bi2 | P-3m1 | 164 | -0.00427 | 2025-12-11 14:52:19 | 1,064 | 4.566921 | 4.577824 | 4.03177 | 0.010904 | 0.546054 | 0.535151 | 0.546054 | -13.850431 | 1.007802 | 0.996532 | 0.162695 | -14.267709 | 0.022672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.901533489612341, 0.0004820652351931, -0.0004554455775466], [-2.4504194284512755, 4.247082472611933, 0.0038384440191342], [-0.0024003648390926, 0.0012799076057533, 9.473835866169129]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.033632800763009, 0.0007406966701674268, 4.038273908656246e-05], [-2.516246727153361, 4.362623515922493, 0.0026083635862293886], [-0.0014872617502038421, -0.0008574657465357006, 9.378265104022356]], "pbc": [true, true,... | 0.722343 | 1.007802 | [
0.041285563093530174,
-0.05393120962577189,
0.042205313223139466,
-0.0562066121770774,
0.13528552131582108,
-0.13183522894841873,
-0.13592252268863783,
-0.12134388555506102,
0.07051008880891825,
-0.07109196336276148,
-0.0016719470779395333,
-0.20333576905975068,
-0.0031359320132597853,
-0.... | [
0.04138346830701955,
-0.05369239723695166,
0.042861132886604536,
-0.06168145536080958,
0.13537072281267507,
-0.12928570392290314,
-0.13804693157292772,
-0.1228487479433064,
0.0710764133103438,
-0.06945233705271732,
-0.0005071767866567222,
-0.20505340307730258,
-0.004373709282575587,
-0.080... | 6 | 6 | 1.069715 | 1.554619 | 0.992782 | 1.458314 | mattergen | mattergen_base |
mtgn_786363_Cs2Tl2Te2 | Cs2 Tl2 Te2 | Cs4 Tl4 Te4 | C2/m | 12 | -0.000111 | 2025-12-11 14:55:31 | 1,064 | 2.943311 | 2.913903 | 2.944619 | 0.029408 | 0.030716 | 0.001308 | 0.030716 | -16.68656 | 0.04337 | 0.173582 | 0.110829 | -16.916645 | 0.02798 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.711117093313869, -0.0045111714953033, -1.39559312940754], [-2.9680992234814205, 6.639686363838931, -1.392526536831087], [0.0038224071572936, 0.0331750361158323, 8.661065025539983]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630006248072151, -0.0037193264366154302, -1.3714532751304904], [-2.92120356289948, 6.899562820047973, -1.3871523788701052], [-0.015823027093863854, -0.011130106797952906, 8.445303490452794]], "pbc": [true, true, true]... | 0.10926 | 0.173582 | [
0.01011536027891105,
-0.08975152487882371,
-0.011750129606229528,
-0.13038972490467354,
0.0748093217564652,
-0.08051037690801943,
-0.02372101429601944,
-0.09350836813876422,
-0.04610536786906557,
-0.09490150469446046,
0.05569909847313772,
-0.11751307340441192,
-0.021209268409605273,
-0.050... | [
0.009380309729076544,
-0.09094253854002349,
-0.010347483548327928,
-0.12936968062884277,
0.07536814720858792,
-0.08149328725630738,
-0.023125508646297116,
-0.09103059955948141,
-0.04686463050637418,
-0.09436420490007232,
0.05382384174676627,
-0.11792210147075251,
-0.022596793515904684,
-0.... | 1 | 1 | 0.485514 | 0.322771 | 0.450047 | 0.307924 | mattergen | mattergen_base |
mtgn_682780_Cs2Tl2S2 | Cs2 Tl2 S2 | Cs4 Tl4 S4 | C2/m | 12 | 0.00014 | 2025-12-11 15:01:06 | 1,064 | 2.538066 | 2.570534 | 2.479761 | 0.032469 | 0.090773 | 0.058304 | 0.090773 | -18.805794 | 0.019424 | 0.032347 | 0.017784 | -19.194283 | 0.032652 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.57156463330452, -0.002517547042422, -1.154052173477168], [-1.2802483068829755, 6.133612918318197, -5.074342114631689], [-0.135722803691398, -0.7749390123003003, 9.082079317338577]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.65164884553603, -0.00234395927892081, -1.175196071812821], [-1.2293472935167804, 5.689917816410952, -4.877039512551411], [-0.14136806292979137, -0.32257157648308554, 9.234730382083768]], "pbc": [true, true, true], "a"... | 0.023185 | 0.032347 | [
0.004533538968274353,
-0.01136544260315909,
0.010559047532267796,
-0.0797281406641245,
-0.022631322638790478,
-0.17700611365949112,
-0.1628172334901545,
-0.039986799281568265,
-0.0731681612037584,
-0.07134773827675545,
-0.026210531956910865,
-0.12343991239260893,
-0.024493990125098078,
-0.... | [
0.005719719984918148,
-0.011024830207725447,
0.010541934107233189,
-0.079792222593348,
-0.0216116316638469,
-0.17709945531007257,
-0.16314751750061596,
-0.04011923543604164,
-0.0740595337162973,
-0.07156788254238097,
-0.026154902600329998,
-0.12362039583608005,
-0.02331678993777043,
-0.055... | 6 | 6 | 0.074463 | 0.135013 | 0.069083 | 0.138669 | mattergen | mattergen_base |
mtgn_3395789_Ce2Ge1O2 | Ce2 Ge1 O2 | Ce4 Ge2 O4 | I4/mmm | 139 | 0.000135 | 2025-12-11 14:30:13 | 1,064 | 4.102359 | 4.081529 | 3.604243 | 0.02083 | 0.477287 | 0.498116 | 0.498116 | -38.538951 | 3.364186 | 3.364548 | 3.436228 | -38.647549 | 0.009895 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.698064022009131, 0.0020502554402668, -1.1064563425905427], [-0.331371806278476, 3.6846595680792404, -1.101414808695131], [0.0065735093881275, 0.0004365301817728, 6.753660258193042]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.73175995420706, 0.0020103961068597175, -1.1163883656202624], [-0.3343280583737322, 3.718691795819956, -1.110894716790551], [0.04598032584257075, 0.04405002309426087, 6.945878080718008]], "pbc": [true, true, true], "a"... | 3.388321 | 3.436228 | [
-0.09759929593864744,
0.027753838657490724,
0.07597586359970783,
-0.0036890482488683763,
0.22089731321592643,
0.09731995604195845,
-0.10977675997732401,
0.04035461850993079,
-0.01880679320142554,
0.0804075686161018,
0.06782520975085432,
-0.04656977469165704,
0.12471713895890535,
0.05498738... | [
-0.09844936093197229,
0.03885697078787913,
0.08258505937253875,
-0.005139112975331139,
0.22138063773728067,
0.10308043332175316,
-0.1185472528861802,
0.02696077020153609,
-0.01403854630435165,
0.08075525441736961,
0.06713885579517034,
-0.04702301549632697,
0.12499201109252485,
0.0645925083... | 6 | 6 | 0.400064 | 0.441123 | 0.46527 | 0.455942 | mattergen | mattergen_base |
mtgn_3141979_Sr1Li1Ag2Sb2 | Sr1 Li1 Ag2 Sb2 | Sr1 Li1 Ag2 Sb2 | P-3m1 | 164 | 0.000583 | 2025-12-11 15:38:19 | 1,064 | 3.101149 | 3.093388 | 2.6153 | 0.007761 | 0.478088 | 0.485849 | 0.485849 | -20.330041 | 1.696887 | 1.704361 | 1.488185 | -20.670404 | 0.011393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635353127767202, -0.0068808307713916, 0.001658788598409], [-2.3154803304270777, 4.020294633354917, 0.0019402757061037], [0.0067931431655848, -0.0008134437458861, 7.663342934094056]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.744869171700855, -0.0036380008117470426, -0.002389555456108758], [-2.3672413067226787, 4.1112697944182965, 0.0036200561011620717], [0.00016300621801595774, -0.001534183064181049, 7.705988689806557]], "pbc": [true, tru... | 1.629811 | 1.704361 | [
-0.06574360649043338,
0.007537367147895421,
0.06205887816301803,
0.018312170158074625,
0.10489634924945228,
-0.043770082363012136,
-0.042844133833755384,
-0.12270792837024704,
0.04768704154469592,
-0.09878874588767479,
0.01968990613082557,
-0.16709725359172656,
0.049277794410038045,
0.0340... | [
-0.06456549504482978,
0.005018932552406208,
0.0642123651840768,
0.009600871945081024,
0.11035017641912209,
-0.03738055496892769,
-0.048620464456053836,
-0.1282530020408905,
0.04907032632020141,
-0.09839493419681072,
0.019990075783198318,
-0.17302511127148837,
0.05451045683992815,
0.0370522... | 6 | 6 | 0.24441 | 0.465179 | 0.229376 | 0.460983 | mattergen | mattergen_base |
mtgn_1281915_Rh2S2Br2 | Rh2 S2 Br2 | Rh2 S2 Br2 | Pmmn | 59 | 0.001046 | 2025-12-11 15:25:14 | 1,064 | 3.9729 | 2.385318 | 3.423193 | 1.587582 | 1.037875 | 0.549707 | 1.587582 | -28.791143 | 0.391578 | 8.259004 | 0.224162 | -28.968754 | 0.041676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.574961898431654, -0.0011749395975017, 0.0017895339365874], [0.0016161789431067, 4.615381598653918, -0.00086110838757], [-0.0007923886407721, 0.0035260516655893, 7.986733203735938]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5663432584363703, -0.0012698673793845338, 0.002346672709073134], [0.0015397231028724553, 4.76284094475782, -0.0012941847641703506], [0.00020695317189757927, 0.0029933634830414907, 8.578786673827679]], "pbc": [true, tr... | 2.958248 | 8.259004 | [
0.0033694683386405605,
0.13960050879721442,
0.008750056626905672,
0.128409317919723,
-0.0031366228262102815,
0.03451352664878918,
0.007176990404426963,
-0.14517479155191865,
0.1858146473450737,
-0.011205189672759278,
-0.1152283806175533,
-0.13376212207116672,
0.007582896519203602,
0.105949... | [
0.0012316517712585458,
0.12889567043784228,
0.00522173350663119,
0.12944546375203805,
0.006794791174747812,
0.04561052855569783,
0.000935343671773968,
-0.15657286716553753,
0.1899405445032388,
-0.005477326190785887,
-0.11082044283897889,
-0.14398715061185244,
0.014268524627457216,
0.114698... | 6 | 6 | 0.732353 | 0.195107 | 0.779789 | 0.221231 | mattergen | mattergen_base |
mtgn_3677426_Li2Ni3P1 | Li2 Ni3 P1 | Li6 Ni9 P3 | R-3m | 166 | 0.000002 | 2025-12-11 15:24:13 | 1,064 | 3.590208 | 3.647069 | 3.558086 | 0.056861 | 0.088982 | 0.032122 | 0.088982 | -28.146398 | 4.473264 | 4.014114 | 5.728768 | -29.098637 | 0.000375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.052619090033531, 0.0259203152151119, 1.821321279065154], [1.1883087916934665, 3.8757017683606523, 1.8189208517685937], [0.0335164708333763, 0.0279912485545259, 4.443037857761276]], "pbc": [true, true, true], "a": 4.44... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.096482337897255, 0.012870854276833234, 1.8215647368616423], [1.1884859028441006, 3.9214974100748012, 1.8189656604831566], [0.016000655613678923, 0.014803539651791148, 4.483399098807561]], "pbc": [true, true, true], "a... | 4.738715 | 5.728768 | [
-0.03539858736212798,
0.06751819008715512,
0.00948881762893225,
0.05435431684852928,
0.01804698771760251,
0.0021068198919045275,
-0.023178009444475855,
-0.059224561823600745,
0.11310097636275669,
-0.04850956088475636,
-0.08010427365980413,
-0.09266559482269819,
0.09221079289940569,
0.06403... | [
-0.035247587227667236,
0.06939092068372277,
0.0112142431835743,
0.045594800405232234,
0.016259494961869545,
0.005983593105718654,
-0.027196777082299676,
-0.0657378050234864,
0.11325449528290328,
-0.054939181505279065,
-0.07823787366787847,
-0.08979119089482411,
0.09621174171654685,
0.06546... | 6 | 6 | 0.646083 | 0.73939 | 0.651014 | 0.756643 | mattergen | mattergen_base |
mtgn_1320492_P1H3Br2 | P1 H3 Br2 | P1 H3 Br2 | P1 | 1 | 0.006785 | 2025-12-11 15:17:35 | 1,064 | 1.828034 | 2.037802 | 2.11072 | 0.209767 | 0.072918 | 0.282685 | 0.282685 | -19.751889 | 0.003173 | 0.006036 | 0.006112 | -19.838453 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175749849797978, -0.2759032023521643, 0.2542051319394348], [-3.4323737114940993, 4.425989542417927, -0.8174103678366881], [0.5124204614753473, 0.2565361388835678, 7.145690443619651]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.474221396162598, -0.20821937850636102, -0.0948154439551515], [-3.5338332661336387, 4.56886534917378, -0.6115444619721166], [-0.07362326666046552, 0.1925713067110299, 7.360339308536768]], "pbc": [true, true, true], "a"... | 0.005107 | 0.006112 | [
-0.098413798599647,
-0.06353177182844698,
-0.034559158635328144,
0.027780170782005665,
-0.09248478135111922,
-0.00517929418331087,
-0.030092890816268963,
-0.0692084104515805,
0.10338687067992487,
0.09063412577272151,
-0.068478668685628,
-0.054649585781379774,
0.04083108106253966,
-0.015676... | [
-0.11457215708273356,
-0.08773075158850528,
-0.0385804744873977,
0.031350681147808625,
-0.08566029850420177,
-0.012975553627999454,
-0.04257630707735072,
-0.07668284924752021,
0.10383314449622745,
0.09792684193494548,
-0.06908015448483916,
-0.05353167146947387,
0.048939874976761166,
-0.003... | 6 | 6 | 0.106611 | 0.175726 | 0.110182 | 0.170621 | mattergen | mattergen_base |
mtgn_861739_Rb2Sn2Pb2 | Rb2 Sn2 Pb2 | Rb4 Sn4 Pb4 | Immm | 71 | -0.000086 | 2025-12-11 15:29:38 | 1,064 | 5.34297 | 4.556829 | 3.887107 | 0.786141 | 0.669722 | 1.455863 | 1.455863 | -17.72205 | 2.060371 | 0.938822 | 0.730685 | -18.455765 | 0.023181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.374060274599744, 0.0027105825014326, -1.2775858706635144], [-0.9833128358252532, 6.556904054922075, -3.3539129449542244], [0.0469300731222962, 0.0244025916278031, 8.268100957154028]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.644657087714713, 0.0013045641104673866, -1.3588486303839575], [-1.0255021422822677, 6.829353422374768, -3.495580800921364], [-0.10262979351993166, -0.17393354732601024, 8.27212844042056]], "pbc": [true, true, true], "... | 1.243293 | 2.060371 | [
-0.019198839639433574,
-0.0018894577142953978,
0.03395215729189249,
-0.10514945681309996,
0.08086822798450202,
-0.06746910607194172,
-0.05777397613608717,
-0.1441516126516769,
0.033935262280513995,
-0.089704794936586,
0.005987153087312143,
-0.2008560123788673,
0.030579151222363796,
-0.0290... | [
-0.018286423850811268,
-0.0018962030189954952,
0.034668451277111156,
-0.11306644048102425,
0.08203356984865842,
-0.06406220226068633,
-0.061720356303106176,
-0.1446604326550811,
0.031705879198384156,
-0.08640734135055633,
0.008967738214731851,
-0.20676555889206624,
0.03398717472942273,
-0.... | 1 | 1 | 1.644733 | 1.559867 | 1.60265 | 1.493029 | mattergen | mattergen_base |
mtgn_3466605_Sr1Li1Sb2Pt2 | Sr1 Li1 Sb2 Pt2 | Sr1 Li1 Sb2 Pt2 | P-3m1 | 164 | -0.000834 | 2025-12-11 15:37:12 | 1,064 | 4.274595 | 4.269046 | 4.055059 | 0.005549 | 0.213987 | 0.219536 | 0.219536 | -28.684115 | 2.896906 | 2.902733 | 1.723834 | -28.739029 | 0.005952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.555381073477956, -0.0012993536713688, 0.0009410967807161], [-2.2781007669718103, 3.9469104239021187, -0.0006421194824169], [-0.0003882182092419, 0.0010831220624371, 7.258085381165069]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6049415751996765, -0.0003249773434853185, 0.0003363324634543586], [-2.3020293274769146, 3.9885722661609195, -0.00040028913844575965], [-0.001379195261319724, 0.0009876569688410549, 7.354408468923858]], "pbc": [true, t... | 2.507824 | 2.902733 | [
0.0738770761693794,
0.07048712650033413,
0.006854893658042323,
0.000839995985924144,
0.10523659176728868,
0.0022389408951763493,
0.03403652635708481,
-0.09379695169537187,
0.05103552262229891,
-0.0563775642163132,
0.011182273221119235,
-0.1185788050257318,
0.08776204073308107,
0.0603061293... | [
0.07672162533965278,
0.07102464222666889,
0.004224446529895444,
-0.004514943787804079,
0.11121957292149376,
0.008022606815189048,
0.033400236460224865,
-0.0974171002895053,
0.05141912687206706,
-0.05702032565006992,
0.01144272497781274,
-0.12328632336677738,
0.0928053417163453,
0.061328421... | 6 | 6 | 1.480806 | 1.330318 | 1.339425 | 1.254625 | mattergen | mattergen_base |
mtgn_786351_Sc2Re2W2 | Sc2 Re2 W2 | Sc4 Re4 W4 | Imma | 74 | 0.00044 | 2025-12-11 15:33:53 | 1,064 | 6.532686 | 7.098917 | 6.799166 | 0.566231 | 0.299751 | 0.266481 | 0.566231 | -64.35297 | 2.516423 | 2.457178 | 2.371975 | -64.504745 | 0.000525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5888109557198, -0.0059207122786026, 2.6721934917321404], [1.5398297078284104, 4.298818182492989, 2.6409018059488254], [0.0008761381632083, 0.0058468506200865, 5.275036471163338]], "pbc": [true, true, true], "a": 5.310... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6305098115401355, -0.005752155662206815, 2.6962145076797297], [1.5523249266878767, 4.372439677695629, 2.6676524200513736], [-0.016157193517672364, -0.0022185696961978347, 5.351695164372704]], "pbc": [true, true, true]... | 2.448525 | 2.516423 | [
0.0020650794319973013,
0.009256957736444657,
0.06609318822309379,
0.18909654612773866,
0.12315424177384769,
-0.04138256080019687,
0.08208249331710606,
-0.1630628566827578,
0.12478196277139314,
-0.03437806112585211,
0.2529854326935549,
0.13709442201044175,
-0.09981274894919263,
0.0890066254... | [
0.0018969410822642456,
0.0036906719463028668,
0.06651393423849117,
0.17768877633120517,
0.14774545429409078,
-0.027286878660840248,
0.08004445595630663,
-0.1806012765469441,
0.12524476142980598,
-0.046557687542620074,
0.26108704651836767,
0.14283878263550528,
-0.11165280336279408,
0.096453... | 6 | 6 | 0.92456 | 2.735104 | 0.850632 | 2.508394 | mattergen | mattergen_base |
mtgn_1310898_Sc2Ni2Sb2 | Sc2 Ni2 Sb2 | Sc2 Ni2 Sb2 | P6_3mc | 186 | null | 2025-12-11 15:27:24 | 1,064 | 4.424907 | 4.424787 | 5.034747 | 0.00012 | 0.60996 | 0.60984 | 0.60996 | -36.529529 | 2.693808 | 2.69413 | 1.490025 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.257509626011909, -0.0025292575406476, 0.0035824434124366], [-2.1268455312740038, 3.6883507235349846, 0.0051045880024294], [-0.0055879043848776, -0.0130005917656339, 6.7998118227967375]], "pbc": [true, true, true], "a"... | null | 2.292654 | 2.69413 | null | [
0.08073720427327509,
0.04047936754819674,
0.022533578671126098,
0.05801328258976748,
0.1349908100801622,
-0.00034588433428070264,
-0.012783586256578291,
-0.10293021535998403,
0.08631995962239698,
-0.10577533716049438,
0.0010906676840220428,
-0.17412804255591707,
0.07441940333416348,
0.0634... | null | 6 | null | null | 0.060576 | 0.262746 | mattergen | mattergen_base |
mtgn_2852850_Ce2Co2Cu1 | Ce2 Co2 Cu1 | Ce4 Co4 Cu2 | C2/m | 12 | -0.000026 | 2025-12-11 15:20:35 | 1,064 | 4.988689 | 6.18158 | 5.330928 | 1.192891 | 0.850653 | 0.342239 | 1.192891 | -30.718725 | 3.540539 | 3.31061 | 3.36599 | -31.315254 | 0.026041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9354341297790616, -0.0022026666045392, 1.807579221391771], [1.3273870818062656, 3.980634373280583, 2.2914604492012893], [-0.0845901289217924, -0.0640964331317851, 5.357923644586592]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.027008789273107, -0.0001688200517585227, 1.8529219781146884], [1.3558305209011596, 3.9560273090261666, 2.356048087025134], [-0.10131482897002692, -0.06676933505479818, 5.5226174138111634]], "pbc": [true, true, true], ... | 3.405713 | 3.540539 | [
-0.2652181100686656,
-0.008634056708072085,
0.08124061555085416,
-0.01801139072090601,
0.08340390177543264,
0.027042170625448565,
0.1095664296892795,
-0.027378802714883504,
0.06438304403485151,
0.11156617727472724,
0.03996917935733785,
0.04260548538236525,
0.06529014070895198,
0.0019258120... | [
-0.26453384872707053,
-0.0029400735978660107,
0.08491493348005123,
-0.03368047098289907,
0.0994199357872795,
0.03215070997049287,
0.1107261667385259,
-0.04117090602160054,
0.06582473776466022,
0.1146058342489431,
0.036120520257648545,
0.04919730802346598,
0.07677972277692517,
0.01137482968... | 6 | 6 | 0.487693 | 1.755601 | 0.505728 | 1.657203 | mattergen | mattergen_base |
mtgn_3440147_P1H1S4 | P1 H1 S4 | P1 H1 S4 | P1 | 1 | 0.0099 | 2025-12-11 15:29:03 | 1,064 | 2.237334 | 2.657861 | 2.311598 | 0.420528 | 0.346263 | 0.074264 | 0.420528 | -25.888663 | 0.007956 | 0.015087 | 0.009323 | -25.748217 | 0.050606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.059297031278635, 0.0993402170555354, -1.8388490240602196], [-0.3844451182214943, 4.270831436608146, -1.2202702071712526], [-0.1067797445625938, 0.1022490383099717, 6.549244513434958]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.612623385863255, 0.1754707750403406, -1.7777238967353988], [-0.3788144718041894, 4.332657715144545, -1.218522224112421], [0.025262070581503142, 0.1618823403501106, 6.712500347586796]], "pbc": [true, true, true], "a": ... | 0.010789 | 0.015087 | [
-0.0940381451394053,
0.011161540664415872,
-0.09475653401278313,
0.10154303174017987,
-0.0996871446320534,
0.02796196047628878,
-0.09543351586237059,
0.05825585022635399,
0.07954376502177311,
0.05920241368464512,
-0.027292996399654573,
-0.05958061410063346,
-0.06393459408571221,
-0.0433467... | [
-0.10226433323109989,
-0.0014601363469300271,
-0.09812419884396291,
0.10454181774730718,
-0.09982542365071512,
0.03994665957431459,
-0.10480973337697712,
0.04842837960541735,
0.08462879134179314,
0.07052171360902325,
-0.022792777964155783,
-0.06402873550198289,
-0.05670092421640661,
-0.038... | 6 | 6 | 0.342473 | 0.074436 | 0.352224 | 0.088755 | mattergen | mattergen_base |
mtgn_3057070_Cs1Li2Ce1Bi2 | Cs1 Li2 Ce1 Bi2 | Cs1 Li2 Ce1 Bi2 | P-3m1 | 164 | 0.000001 | 2025-12-11 15:35:03 | 1,064 | 4.247944 | 4.248263 | 4.034527 | 0.000319 | 0.213736 | 0.213417 | 0.213736 | -21.786902 | 0.920069 | 0.920129 | 1.072617 | -22.018766 | 0.006078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.831812164914676, -0.0019171157044344, -0.0023164248678586], [-2.414103630308633, 4.185456211557887, 0.0017333078213251], [0.0048484381844358, -0.0006700023200041, 9.725875699536314]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.906677187481361, -0.0020096907164774977, -0.0024715354714966763], [-2.4515627361246026, 4.250356099812016, 0.0016868986852858607], [0.004601861047341313, -0.0009379201119091762, 9.68761095499568]], "pbc": [true, true,... | 0.970938 | 1.072617 | [
-0.05357913172634504,
-0.12176586830421686,
0.0834501558081782,
-0.0011308523023872742,
0.12305550853307123,
-0.0759598538872039,
-0.11934131402057883,
-0.07027770817806199,
0.06290817192321702,
-0.018184986946000802,
-0.012980683061681765,
-0.1627476412860401,
-0.016781957419735084,
-0.05... | [
-0.05146129484898598,
-0.12336415984804666,
0.08432312706957257,
-0.0065437292043772355,
0.12183850824952973,
-0.07323450495906693,
-0.12225437456470996,
-0.07296120170896257,
0.0643154643318804,
-0.017501615972710827,
-0.014053565099744751,
-0.16558862792017404,
-0.017716545844589777,
-0.... | 6 | 6 | 0.353434 | 1.30928 | 0.343151 | 1.220121 | mattergen | mattergen_base |
mtgn_3391199_Y2Sc1S3 | Y2 Sc1 S3 | Y4 Sc2 S6 | Immm | 71 | 0.002246 | 2025-12-11 15:22:14 | 1,064 | 1.057227 | 1.502706 | 1.066595 | 0.445479 | 0.43611 | 0.009368 | 0.445479 | -43.14014 | 1.966324 | 1.11612 | 2.213352 | -43.24913 | 0.001737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6492142294018723, 0.0054975688644532, -1.098977207798265], [-0.6610673974957231, 4.875911275170396, -2.2166708821276235], [-0.0100641691274972, 0.0048318567732976, 6.594129127831774]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6662309703052163, 0.001379955544859192, -1.1024588896806606], [-0.6742762908981265, 4.929083404946347, -2.2388129791495937], [0.007276162044245615, 0.013104456897296474, 6.672840469375842]], "pbc": [true, true, true],... | 1.765265 | 2.213352 | [
0.045159017396203406,
0.019946229893737146,
0.1736081628578892,
0.008049128703561061,
0.19903928915721947,
-0.11127174458583915,
-0.09761978619992044,
-0.027990370765208956,
-0.07675361004341393,
-0.16273059302093848,
0.028291907640534974,
-0.2160888920189843,
0.4604613242884353,
0.0754227... | [
0.04306444770222471,
0.02466806707623437,
0.17485842975184132,
0.008287385460379574,
0.21399765498048695,
-0.1079723506628547,
-0.09533761403176881,
-0.03627719970853462,
-0.07898662511048708,
-0.16405207381098788,
0.026964307770431916,
-0.22139915018188874,
0.46988932572457215,
0.08363578... | 6 | 6 | 0.683144 | 0.737929 | 0.815226 | 0.787809 | mattergen | mattergen_base |
mtgn_3145956_Cs2K2Hg2 | Cs2 K2 Hg2 | Cs2 K2 Hg2 | P2_1/m | 11 | -0.000362 | 2025-12-11 15:23:19 | 1,064 | 1.499029 | 1.437011 | 1.92547 | 0.062017 | 0.488458 | 0.426441 | 0.488458 | -5.253961 | 3.280257 | 2.884493 | 2.630995 | -5.591354 | 0.010107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.317680240631545, 0.0014092417085668, -0.0047991257492128], [-0.0024210339022061, 7.040258967705844, -1.2773640852405346], [-0.0019593726100812, 0.0081885644239479, 9.950716192443208]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.279216337864349, 0.00038075028302680166, -0.0048458718989640315], [-0.0037186921481000526, 6.904412382069457, -1.2837601241054037], [-0.0021303042581610164, -0.020696252313619098, 9.842760524788321]], "pbc": [true, tr... | 2.931915 | 3.280257 | [
0.12998672105277312,
-0.10059291981424029,
0.04992388346403245,
-0.08432400171743965,
0.07835978606881205,
-0.11136321891655974,
0.01753839362173772,
-0.09617001571865728,
-0.07460506363962201,
-0.012159023695949052,
-0.042155950561673726,
-0.18937926901856414,
-0.02738342749963889,
-0.116... | [
0.13008312764664953,
-0.10272827078258125,
0.04825088434355921,
-0.08404360223278651,
0.07779662268154984,
-0.1109546449605024,
0.018302162850354558,
-0.09344385369470541,
-0.07484806483083435,
-0.012009421977100842,
-0.04123420037932176,
-0.18900400317444577,
-0.026454987809628974,
-0.119... | 6 | 6 | 0.716027 | 1.947653 | 0.710218 | 1.918995 | mattergen | mattergen_base |
mtgn_648000_Tl2In1Br3 | Tl2 In1 Br3 | Tl4 In2 Br6 | Immm | 71 | 0.000161 | 2025-12-11 15:17:34 | 1,064 | 2.340466 | 2.325869 | 2.337431 | 0.014597 | 0.011562 | 0.003035 | 0.014597 | -16.887673 | 0.013437 | 0.012963 | 0.013605 | -17.25215 | 0.000236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5936368646930426, 0.0171770738055097, -1.4138842231286015], [-0.8895752425279798, 6.121955036340938, -2.780518222844676], [0.0450424499291557, 0.005747569835694, 8.298724930990522]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5742882821862105, 0.015948044435645483, -1.407772173482873], [-0.8878869086195406, 6.095248949821962, -2.770190492340256], [0.043350952444338266, 0.0009549300675830109, 8.257918264650437]], "pbc": [true, true, true], ... | 0.013335 | 0.013605 | [
-0.006663409692984692,
0.07448015556440499,
-0.01583281526382174,
-0.041060581503577276,
-0.05506146317715921,
-0.14650874201723318,
-0.028196711758183095,
-0.1684162408242632,
0.12740775604454763,
-0.05276803012173184,
-0.0857437162535396,
-0.17804433458616079,
0.04304552913042919,
-0.050... | [
-0.006652789241359786,
0.07348011055079422,
-0.01596953688755287,
-0.03988457081926107,
-0.05602478866098079,
-0.14727967958928748,
-0.027040138951665803,
-0.1667580522204816,
0.1282629175466626,
-0.05215128957501413,
-0.08515799120600161,
-0.17614007943161278,
0.04163321463692738,
-0.0502... | 6 | 6 | 0.091073 | 0.091743 | 0.093262 | 0.089549 | mattergen | mattergen_base |
mtgn_3677598_Mg3Tl1Pd2 | Mg3 Tl1 Pd2 | Mg3 Tl1 Pd2 | P4/mmm | 123 | 0.000015 | 2025-12-11 15:30:07 | 1,064 | 4.003875 | 3.988032 | 6.031753 | 0.015843 | 2.043721 | 2.027878 | 2.043721 | -20.022559 | 3.878455 | 3.851311 | 2.559695 | -20.575327 | 0.014381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1377685991234157, 0.0061158049489872, -0.0073806565922462], [-0.0051461259170945, 3.1356586252885514, 0.0017591776616182], [0.0165957373960582, 0.025010578948195, 11.188228461550462]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.176888528772944, 0.005682292420598719, -0.006219383635344943], [-0.005733038153966754, 3.1769411134712833, -0.0023145797959886623], [0.021526281423249704, 0.010789127434976136, 11.440553807972222]], "pbc": [true, true... | 3.429821 | 3.878455 | [
-0.011431494781704729,
-0.03831339158226819,
0.03968123023651058,
-0.030217149740790577,
0.0450289075799257,
-0.055418455377069735,
0.031013298436627354,
-0.059954527998791564,
0.06997045929542522,
-0.011593833297886635,
0.014262481518923302,
-0.006253811756421958,
0.028465183082433444,
-0... | [
-0.009564973885484466,
-0.03828173138902912,
0.03890678708396798,
-0.03806742163757618,
0.04934144014066246,
-0.052941908532796754,
0.03153782970856917,
-0.06438887704157041,
0.07105831440214828,
-0.00992817439135847,
0.015606697591067378,
-0.005946332945493404,
0.02880201886940012,
-0.023... | 6 | 6 | 0.106061 | 0.641317 | 0.067215 | 0.531672 | mattergen | mattergen_base |
mtgn_651546_Mg2Mn1Pt3 | Mg2 Mn1 Pt3 | Mg2 Mn1 Pt3 | P4/mmm | 123 | 0.000194 | 2025-12-11 15:32:50 | 1,064 | 5.194544 | 5.194549 | 5.963124 | 0.000005 | 0.768575 | 0.76858 | 0.76858 | -33.182583 | 5.203373 | 5.203378 | 7.575015 | -34.602608 | 0.012835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7675998925677394, 0.0022713660949135, -0.0042935449407458], [-0.0023225071689922, 2.7675981075757776, -0.0050549412194562], [0.0171654472594983, 0.0200741269204148, 11.246379278327097]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9732158057527585, 0.0024609846833502477, -0.004552107711284376], [-0.0024742609929227395, 2.973314333344264, -0.005353463302208838], [0.016468661677946767, 0.019252989910700197, 10.63242335429531]], "pbc": [true, true... | 5.993922 | 7.575015 | [
0.12547567448337552,
0.09645942019623459,
0.001845668233947451,
-0.03619562945659092,
0.06065267732933682,
0.01470027799574411,
0.01358925057387965,
-0.16344044015671702,
0.13288125131120684,
-0.03425761944449401,
0.03182544347119907,
-0.008566142643800151,
0.08636843278373983,
0.036241983... | [
0.11568042544046064,
0.08679924379616212,
0.007098595196464126,
-0.0388339137969956,
0.06820590243500031,
0.02225828008813774,
0.025875993423639613,
-0.1888567714651039,
0.1359482273478602,
-0.032233422413317135,
0.04038417880388631,
-0.0032729650328696125,
0.09673804843821614,
0.030920492... | 6 | 6 | 2.52075 | 1.771809 | 2.33566 | 2.067601 | mattergen | mattergen_base |
mtgn_3385056_P2Ir2S2 | P2 Ir2 S2 | P2 Ir2 S2 | Pmn2_1 | 31 | 0.009458 | 2025-12-11 15:16:17 | 1,064 | 4.026598 | 4.10192 | 3.937099 | 0.075322 | 0.164821 | 0.0895 | 0.164821 | -40.926494 | 0.042356 | 0.05612 | 0.035305 | -40.705856 | 0.001058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6287397111416655, 0.0066968987730664, -0.0048981089847337], [-0.0083828148360128, 4.550929596753971, -0.0131826977354697], [0.0077227930198389, 0.016027957453803, 5.658027964216403]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.658541965035488, 0.006903288262988601, -0.004983553786007597], [-0.008248557000835335, 4.580722874218142, -0.013989220084339336], [0.0076835542888777485, 0.015187415994797537, 5.678618871017229]], "pbc": [true, true, ... | 0.044594 | 0.05612 | [
0.028742239314666403,
0.08664855243404783,
-0.14407226300108758,
0.07927993552846173,
0.10666324167801906,
0.1615339625101573,
-0.03347849238426596,
-0.08026702727928191,
0.2332851341032635,
0.008780452364008796,
-0.09174179779920029,
-0.26220245823090127,
0.1313172537435152,
0.09450621633... | [
0.032399669743857676,
0.09032801467924702,
-0.14392704602989065,
0.07827441010998076,
0.11680139277277901,
0.16471877480241062,
-0.0367740129606049,
-0.09104683847751954,
0.2368716358068871,
0.003545011061688213,
-0.0900947364874577,
-0.2643899189190502,
0.13723161496745742,
0.097883196798... | 6 | 6 | 0.127837 | 0.127203 | 0.114549 | 0.135706 | mattergen | mattergen_base |
mtgn_3578917_Sc2Ni2Ru2 | Sc2 Ni2 Ru2 | Sc4 Ni4 Ru4 | Imma | 74 | 0.001946 | 2025-12-11 15:33:03 | 1,064 | 6.003962 | 5.402188 | 5.410183 | 0.601774 | 0.007995 | 0.593779 | 0.601774 | -44.443846 | 4.539952 | 4.14681 | 4.430201 | -45.416145 | 0.000776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.240416753016613, 0.0079970448781685, 2.399546904439321], [1.2935055691030692, 4.073137942532754, 2.6467332118905698], [-0.0453243144644201, 0.0645055806590352, 5.026184328846726]], "pbc": [true, true, true], "a": 4.87... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.380926400344313, 0.00918043401325766, 2.4803545952152084], [1.3919339764240728, 4.097645516127154, 2.6395394754819157], [0.024995270084093697, 0.0049583088316542045, 5.068698761582298]], "pbc": [true, true, true], "a"... | 4.372321 | 4.539952 | [
0.13296383614004703,
0.06545612160853054,
0.09853398008393155,
0.03230087179458083,
0.08132114447666836,
0.0009088233885368169,
0.03706927043208686,
-0.0517842720907962,
0.1754659788141192,
-0.04464955125003222,
0.07060711472626365,
0.058542332213777665,
0.049253917623102605,
-0.0670104274... | [
0.1383614924137974,
0.05753871985344148,
0.10804073206970165,
0.014218934534554436,
0.08554618464197326,
0.006539176179899064,
0.03957148098384427,
-0.060431131904649306,
0.17402221907606638,
-0.05056968557022218,
0.0695590702881374,
0.060180371699575734,
0.05145536979856655,
-0.0680681641... | 6 | 6 | 1.169514 | 2.92494 | 1.101193 | 2.800434 | mattergen | mattergen_base |
mtgn_3284214_Li2Mg3Cd1 | Li2 Mg3 Cd1 | Li2 Mg3 Cd1 | P-3m1 | 164 | -0.000146 | 2025-12-11 15:24:25 | 1,064 | 6.053179 | 6.046566 | 3.764156 | 0.006613 | 2.282409 | 2.289023 | 2.289023 | -9.782425 | 2.173494 | 2.169852 | 1.782883 | -10.181074 | 0.004239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.76191295230081, -0.0045055316148435, -0.0009180219643292], [-2.378717173265566, 4.125584164754305, -0.0022798361304095], [0.0024316708743064, 0.0034253528080179, 5.976323933354466]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.858551491497982, -0.002773314639585025, -0.0026674887511247782], [-2.4254128944194244, 4.207364023374592, -0.002250452613070434], [0.00024046054447825465, 0.0022276895118099804, 5.936921518655974]], "pbc": [true, true... | 2.042076 | 2.173494 | [
-0.1118357591272518,
-0.07055147872645946,
0.06485463651620384,
-0.023450612672317465,
-0.04573565799610361,
0.014363967836221713,
0.032474237590424525,
-0.0795123823614296,
0.03583022456644733,
0.041220827633297506,
0.03417799913559982,
-0.04082846729871959,
0.030898945252801725,
-0.04837... | [
-0.11243082718840658,
-0.07098621295716996,
0.06451832475902354,
-0.02875789116844843,
-0.04657179881155355,
0.019734512156260917,
0.03179358648716219,
-0.07999560747934541,
0.03931444280803815,
0.044162511248477775,
0.03611983058351887,
-0.03969571589587149,
0.026187092080787056,
-0.04704... | 6 | 6 | 0.495716 | 0.998881 | 0.510253 | 0.95268 | mattergen | mattergen_base |
mtgn_3266194_Li2Fe1Co1As2 | Li2 Fe1 Co1 As2 | Li2 Fe1 Co1 As2 | P-4m2 | 115 | -0.000388 | 2025-12-11 15:38:19 | 1,064 | 4.617122 | 4.616878 | 3.874709 | 0.000245 | 0.742169 | 0.742414 | 0.742414 | -31.345618 | 2.481979 | 2.481785 | 1.76572 | -31.485895 | 0.010381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.730337371182029, 0.0015288694147, 0.0015680418335687], [-0.0015798386380118, 3.730442261471494, 0.0007755664131253], [-0.0026054261397954, -0.0018548328610949, 5.9427796368452155]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.781693623279733, 0.0017080391569912186, 0.002784081479920253], [-0.001444243813536745, 3.7833965044895193, 0.0016242494894556285], [-0.0007645790323564797, -0.0005552029861928105, 6.113680838691954]], "pbc": [true, tr... | 2.243161 | 2.481979 | [
-0.049979189157392544,
0.13049655303647356,
-0.05003147015900489,
0.046735020516797614,
0.16161596589556834,
0.039117458053175375,
0.053136186009419384,
-0.030887956958393293,
0.11441037297372064,
0.06446344649018398,
0.12246327716664313,
-0.06503757548119972,
0.1317269933270877,
0.0689546... | [
-0.04942452396084096,
0.13351956802404064,
-0.046968908213458456,
0.04007942071385437,
0.16951678332731834,
0.04630037736346577,
0.055797850914124425,
-0.03943601317859103,
0.11811997309284271,
0.06537477992829584,
0.12507491900693457,
-0.06169374107361675,
0.14061457358049478,
0.069066936... | 6 | 6 | 0.375222 | 0.368744 | 0.397473 | 0.400538 | mattergen | mattergen_base |
mtgn_3285264_Ce3As2S1 | Ce3 As2 S1 | Ce6 As4 S2 | Immm | 71 | 0.000105 | 2025-12-11 15:16:35 | 1,064 | 3.805814 | 3.600202 | 3.739595 | 0.205611 | 0.139392 | 0.066219 | 0.205611 | -40.933787 | 1.634539 | 1.553788 | 1.647291 | -40.993198 | 0.003326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.938481463453816, -0.0220274345306629, -1.177618100767697], [-0.6751899067591804, 5.267177281168799, -2.3564792228074882], [-0.0229213191724346, -0.0289793079446625, 7.100296683780446]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9921419776814018, -0.021948411377024534, -1.1935085746355365], [-0.6846870003297818, 5.344108880491322, -2.391064618995486], [-0.0191687165927841, -0.02657602961432892, 7.209655984770277]], "pbc": [true, true, true], ... | 1.611872 | 1.647291 | [
-0.11316545449506708,
0.004622485386220347,
0.12644850772757496,
0.1548333653265984,
0.11553376714375908,
-0.01596777180195753,
-0.035913640920736296,
0.05051552179971303,
0.06301253369933121,
0.031306701490581554,
0.09930884646538907,
-0.10501992162731195,
0.19024450861698936,
0.094106641... | [
-0.11035332229409961,
0.0055724442131621045,
0.13447698901146146,
0.15319476982409108,
0.12571264508894683,
-0.016527320431409778,
-0.039848322263223525,
0.04085180745640638,
0.05944586303624546,
0.02870990868136226,
0.09486797779882616,
-0.11549229400683148,
0.20125285946438934,
0.1003803... | 6 | 6 | 0.193158 | 0.66997 | 0.220646 | 0.738023 | mattergen | mattergen_base |
mtgn_3260450_Hf2Cu1Pd3 | Hf2 Cu1 Pd3 | Hf4 Cu2 Pd6 | Cm | 8 | -0.000857 | 2025-12-11 15:12:14 | 1,064 | 3.697778 | 3.782835 | 3.256837 | 0.085057 | 0.525998 | 0.440941 | 0.525998 | -43.471426 | 2.711358 | 1.453011 | 2.061647 | -43.498722 | 0.014167 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4228718405060077, 0.0019950575068006, -0.0001067779552568], [-1.704153335517521, 4.220240414257753, -1.6276321234382498], [0.0003527051307203, -0.0312830930412544, 6.637253315131444]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.429841180422274, -0.0018777394916210167, -0.00016516846434373421], [-1.712392412919275, 4.287840584972481, -1.665741566261688], [0.0002428634576352023, -0.018415218010079438, 6.82747834450136]], "pbc": [true, true, tr... | 2.075339 | 2.711358 | [
0.015069103672256163,
-0.09221356617551298,
0.05006296160323264,
0.10838680074014602,
0.036517013394502536,
-0.02054415463868829,
0.01320395953457084,
-0.06710682265973661,
0.1489823658821354,
0.013110494201484765,
0.05653311019926799,
0.033607922045654735,
0.04134125413643231,
-0.01918166... | [
0.01460626957533707,
-0.09377419080527351,
0.05233625143225185,
0.1030985978540887,
0.048216754953956796,
-0.011240408100413357,
0.01081713928547214,
-0.08154416040375649,
0.1455026217045676,
0.01270359841475332,
0.06366390377155519,
0.03418866288875352,
0.0528072180771309,
-0.016123635129... | 6 | 6 | 0.43809 | 3.011593 | 0.413188 | 2.993185 | mattergen | mattergen_base |
mtgn_3428064_Y2Co2B2 | Y2 Co2 B2 | Y2 Co2 B2 | P4/nmm | 129 | 0.000002 | 2025-12-11 15:12:27 | 1,064 | 5.497915 | 5.49895 | 4.304828 | 0.001035 | 1.194122 | 1.193087 | 1.194122 | -43.316301 | 2.044839 | 2.043954 | 2.582682 | -43.367516 | 0.004638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5026707431257385, -0.0006426860264475, 0.001827406866313], [0.0006307149791586, 3.502833707239211, 0.0016239256046145], [-0.0036683395513534, -0.0032949524567675, 7.456822465156179]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.552650467022784, -0.0004825751505022432, 0.002499258771718705], [0.0008089084131447866, 3.5522561062166846, 0.0021235294360017654], [-0.002283669140758185, -0.0022742521287759413, 7.447044992349268]], "pbc": [true, tr... | 2.223825 | 2.582682 | [
-0.1661271132795551,
-0.02639327161603877,
-0.04372129111550679,
-0.10437367169703682,
0.14708566621423305,
0.06936724583810963,
0.11778236497583104,
-0.01987595019572291,
0.13125281297029326,
0.04511501206661186,
0.09719223933207179,
-0.021183669889088045,
0.10969065988403771,
0.057085581... | [
-0.1686507341171802,
-0.023928251528583563,
-0.04076265562809199,
-0.1115537497297661,
0.1607699369853078,
0.07310035504004643,
0.11872245466750576,
-0.029636484848037742,
0.1299594120141445,
0.049979717444522564,
0.09852675888620971,
-0.018294057885322026,
0.11243932657252863,
0.062742509... | 6 | 6 | 0.534929 | 0.949867 | 0.584357 | 0.852762 | mattergen | mattergen_base |
mtgn_2861635_Au2S2Br2 | Au2 S2 Br2 | Au2 S2 Br2 | P-1 | 2 | -0.000141 | 2025-12-11 15:45:39 | 1,064 | 3.097378 | 3.264755 | 4.272989 | 0.167378 | 1.008234 | 1.175611 | 1.175611 | -18.386009 | 0.480988 | 0.557071 | 1.562957 | -18.670992 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.410782828319277, -0.2199588668564371, 0.2762856295123723], [-0.4736354692136152, 5.759310595814288, 1.720371500376185], [-0.1209522519955065, 0.3847153725428248, 5.467573564705076]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.403529482293694, -0.08763618048577387, 0.3838911034398117], [-0.280975321024264, 6.1761773155555275, 1.4694387719989042], [-0.01892867756639923, 0.13202357924094796, 5.574347643714639]], "pbc": [true, true, true], "a"... | 0.867005 | 1.562957 | [
-0.019437947358088875,
0.09210109062005901,
-0.0938562583622183,
0.11677834981547536,
-0.11623179232592808,
-0.10770199915195,
-0.06497467056367874,
-0.14043095232056454,
0.16189787558319457,
0.05523807424100452,
-0.05884207117807849,
-0.006289596274917296,
-0.0078920265235207,
0.061683067... | [
-0.023793436591357537,
0.08754498428193282,
-0.09569679987818495,
0.11781017552367519,
-0.11484497785570102,
-0.09541568683202177,
-0.07922997336269227,
-0.15391765344754327,
0.16503937880612896,
0.059108985107455075,
-0.05633519866001254,
-0.01474112926394087,
-0.002277736383135933,
0.065... | 6 | 6 | 0.257281 | 0.123021 | 0.292219 | 0.139163 | mattergen | mattergen_base |
mtgn_3696800_Ca1Si1Ni4 | Ca1 Si1 Ni4 | Ca1 Si1 Ni4 | P-6m2 | 187 | -0.000069 | 2025-12-11 15:59:26 | 1,064 | 4.827852 | 4.102529 | 4.102975 | 0.725324 | 0.000446 | 0.724878 | 0.725324 | -31.484302 | 4.197363 | 3.363487 | 3.362499 | -32.880531 | 0.000372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.723843954051174, -0.0003040033851401, 0.0006272550824353], [0.0008026834853182, 4.333271702168526, -2.4964384413081877], [-0.0007507400110309, -0.0040830273322351, 5.0010789591792335]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7538165482274537, -0.00028251486524346513, 0.0006210663792644751], [0.000848265018398088, 4.386022758240235, -2.5266239622924194], [-0.0007754498016382547, -0.003946291797845973, 5.061872816524584]], "pbc": [true, tru... | 3.641116 | 4.197363 | [
-0.01687988058050786,
0.01925845722121993,
0.06411371809982239,
0.06838274782640862,
-0.005164536459633405,
0.025629319258996166,
0.03842452291905194,
-0.07530552534076447,
0.10779101548648362,
-0.033368825614726115,
-0.08898241477583506,
-0.09771920334827695,
-0.034616721126612134,
0.0579... | [
-0.017727092573233884,
0.02196227677901233,
0.06818198220377554,
0.05822595744595082,
-0.007640110668327589,
0.027417599494477904,
0.03582358880966514,
-0.08146391887892034,
0.10534428637665409,
-0.03970347233159061,
-0.0895057560026404,
-0.0976380031140861,
-0.034808591249658336,
0.059362... | 6 | 6 | 0.531759 | 1.213029 | 0.5199 | 1.089811 | mattergen | mattergen_base |
mtgn_3060855_Y2Ga3Cu1 | Y2 Ga3 Cu1 | Y4 Ga6 Cu2 | Cm | 8 | 0.000004 | 2025-12-11 16:04:08 | 1,064 | 4.552192 | 4.696129 | 4.380466 | 0.143936 | 0.315663 | 0.171726 | 0.315663 | -28.904641 | 2.520368 | 3.009223 | 2.945451 | -29.815676 | 0.005697 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.020871578875949, 0.0015601850347854, 1.6984799294124375], [2.1209575643903893, 5.144753123131918, 0.5930097008570626], [0.0212732618890103, 0.000644913313687, 5.552244115299208]], "pbc": [true, true, true], "a": 4.364... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0406301886731475, -0.00037425813549935304, 1.7079314138572965], [2.098482621875254, 5.2065039449049095, 0.6682609359451256], [-0.010739130430475807, 0.08256271033976666, 5.659078612356289]], "pbc": [true, true, true],... | 2.825014 | 3.009223 | [
-0.06997375966747564,
0.013628477782280332,
0.054642936081339376,
-0.05492521253468539,
-0.028030702975072357,
-0.03348510384642012,
0.04113328533532127,
-0.10562453656806443,
0.14546585588208788,
0.08063941411618138,
0.06471260521599743,
-0.08711025429663743,
0.009968272929926332,
-0.0541... | [
-0.06716850976714199,
0.016040371960934063,
0.05422555219338373,
-0.06640673131019154,
-0.02567125516826142,
-0.03432608494005323,
0.03795507753975781,
-0.11162758989204596,
0.14839698461100026,
0.08005762671880291,
0.06491342703394139,
-0.09382890113758036,
0.00751874797539107,
-0.0488805... | 6 | 6 | 0.318562 | 1.911225 | 0.290076 | 1.8337 | mattergen | mattergen_base |
mtgn_665258_Rb2Sn2P2 | Rb2 Sn2 P2 | Rb2 Sn2 P2 | P-1 | 2 | -0.002246 | 2025-12-11 15:44:18 | 1,064 | 3.143613 | 2.732059 | 2.407252 | 0.411554 | 0.324806 | 0.73636 | 0.73636 | -22.07711 | 0.22226 | 0.215973 | 0.914092 | -22.862831 | 0.017507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.891855041535256, 0.0161811358059741, -1.111936684991108], [-0.7728473820076321, 7.210766720551052, -2.860457646576995], [0.0248251278273084, -0.0639452965411482, 7.460603712681073]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9504549304761634, 0.006736867359489359, -1.1298848546430278], [-0.694947894404452, 6.908810471165166, -2.533160943441628], [0.013352483427972236, 0.3014086668048041, 7.541892543039021]], "pbc": [true, true, true], "a"... | 0.450775 | 0.914092 | [
-0.051854078981391466,
0.017876120436658132,
0.00522473328140699,
-0.014806026902182795,
0.017195833872476474,
-0.011925303672894122,
-0.01578266476746106,
-0.04965483465930599,
0.054310588529481583,
-0.01450714914717352,
0.0005613150696287978,
-0.23986967633552161,
0.12073631784983496,
0.... | [
-0.05273008156293183,
0.019583163862214065,
0.006506122754824803,
-0.015024348034038034,
0.017127209546158633,
-0.015043545370663929,
-0.01581139576206632,
-0.050881392670178355,
0.054547336434065376,
-0.015050788477682991,
0.00019010343996637286,
-0.23873307188943851,
0.12050879033188282,
... | 6 | 6 | 0.460694 | 0.36168 | 0.467986 | 0.382118 | mattergen | mattergen_base |
mtgn_3627899_Sr2In2Rh2 | Sr2 In2 Rh2 | Sr2 In2 Rh2 | P4/nmm | 129 | -0.000261 | 2025-12-11 15:42:56 | 1,064 | 3.905463 | 3.906647 | 3.356083 | 0.001184 | 0.550564 | 0.54938 | 0.550564 | -25.65561 | 3.247374 | 3.248105 | 3.375632 | -26.352676 | 0.010519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.620962000308547, 0.0049712514243308, -0.0092974070051733], [-0.0054546281117202, 4.6214038296628, -0.0023409527060248], [0.0143799467445365, 0.0046851110399587, 7.330810969779428]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.731848322868003, 0.00506141367329575, -0.010115805233421546], [-0.005614248619234606, 4.731713672572543, -0.002682706552230831], [0.013374778722801888, 0.004229915405439474, 7.303966153173962]], "pbc": [true, true, tr... | 3.290371 | 3.375632 | [
-0.00039016082561488713,
0.046108352485831866,
0.1725934669029301,
-0.07736543165430702,
0.0110692832364681,
-0.01874381354710963,
0.14143236711104368,
-0.13196924715429706,
0.09777360990979196,
0.03243108587907879,
0.06894451452359769,
-0.09452451867072025,
-0.045410662188153816,
-0.01813... | [
-0.0012833991781448922,
0.04905512204820436,
0.1726792844972674,
-0.08330757991768578,
0.014633582081267492,
-0.017171110479154653,
0.13881450134639456,
-0.1391715320873819,
0.10115928098376659,
0.03220147039526596,
0.0705870543491215,
-0.0963679600071403,
-0.04588758046649031,
-0.01656615... | 6 | 6 | 1.038673 | 0.905879 | 0.94341 | 0.886069 | mattergen | mattergen_base |
mtgn_3046519_Ni2Pt2N2 | Ni2 Pt2 N2 | Ni4 Pt4 N4 | Immm | 71 | 0.019455 | 2025-12-11 16:05:20 | 1,064 | 4.005376 | 3.399093 | 4.316718 | 0.606282 | 0.917624 | 0.311342 | 0.917624 | -39.23218 | 4.708135 | 4.079661 | 4.625598 | -39.9533 | 0.003635 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6772158268662443, 0.0021605148955172, -0.3759246101780611], [-0.0525742253675626, 2.704533972369021, -0.3963520164014165], [-0.0052209730683107, 0.0246378102968714, 9.666992583896405]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7031224400406937, -0.00045504937214601427, -0.37950319731366555], [-0.056212447288274354, 2.762377588804739, -0.4032815132840189], [-0.025448118948443985, -0.007681429291026277, 9.615456445403893]], "pbc": [true, true... | 4.471131 | 4.708135 | [
0.06375925476547796,
0.16131833701979875,
0.03707060330804863,
0.10518767554501746,
0.12080237942215004,
0.036293454739933506,
0.040027530693473944,
-0.14108303606062048,
0.11206607258579616,
-0.017493601531598294,
-0.04788039798982077,
-0.020830616057181294,
-0.10988689557848734,
0.102621... | [
0.06037192250280543,
0.1700286127889874,
0.03906867909984766,
0.11061819085408837,
0.12529392688304888,
0.04212649390371378,
0.03835611198993883,
-0.14665513651692333,
0.11066946321832444,
-0.021253806338459413,
-0.04641950342973881,
-0.026278746253508872,
-0.10859973877649715,
0.103996229... | 6 | 6 | 1.475707 | 2.513607 | 1.46332 | 2.50795 | mattergen | mattergen_base |
mtgn_606150_Cs3H1F2 | Cs3 H1 F2 | Cs6 H2 F4 | Immm | 71 | 0.00013 | 2025-12-11 15:54:19 | 1,064 | 1.665324 | 1.677112 | 1.669732 | 0.011788 | 0.00738 | 0.004408 | 0.011788 | -20.421486 | 0.002072 | 0.002296 | 0.002126 | -20.641197 | 0.004403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.158674610177418, 0.0011287084972387, -1.2551665809983565], [-0.7594871628398885, 5.564351762534033, -2.5103348727810895], [0.0090024181151494, 0.004266552886693, 7.539253443049486]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.165705584798751, 0.0011038325648357716, -1.260209079949042], [-0.7607140284902713, 5.578882415451338, -2.520106653223888], [0.008839218316015876, 0.004412394316790801, 7.568953923958199]], "pbc": [true, true, true], "... | 0.002164 | 0.002296 | [
0.051725736936928834,
-0.1358317362786028,
0.012649094802247777,
-0.13876972676750848,
0.07546921663715277,
-0.07958413298422161,
-0.12870688253659043,
-0.0025415152759194343,
-0.13744114050294146,
-0.04195046376767128,
-0.061652186175738845,
-0.0527449055292582,
-0.0318916194319104,
-0.17... | [
0.05204144501239513,
-0.13581899803410155,
0.013044637138307747,
-0.13889852330627647,
0.07607887795992334,
-0.07927481125827703,
-0.12918856732646555,
-0.0035984191921280273,
-0.138156506381327,
-0.042153821519194334,
-0.061744347645604956,
-0.052446498676853255,
-0.031253534851458556,
-0... | 6 | 6 | 0.023517 | 0.157785 | 0.019436 | 0.156943 | mattergen | mattergen_base |
mtgn_3060790_Rb2Ge2P2 | Rb2 Ge2 P2 | Rb4 Ge4 P4 | C2/m | 12 | -0.007867 | 2025-12-11 16:04:21 | 1,064 | 2.816631 | 2.682984 | 2.762817 | 0.133647 | 0.079834 | 0.053814 | 0.133647 | -23.145669 | 0.995143 | 0.504382 | 0.35547 | -23.927364 | 0.065878 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6369089758580397, -0.0052116196179783, -0.962598514127239], [-2.50674618080929, 6.293006446830417, -2.1400402704827406], [0.0287348707846536, -0.1553108405420587, 7.471115596455054]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7663204839375233, -0.0036154772012047987, -0.9966320089673344], [-2.4864891021068685, 6.400418790355824, -1.8124604592726703], [-0.0792968881872433, 0.15401022204176407, 7.321282839496762]], "pbc": [true, true, true],... | 0.618332 | 0.995143 | [
-0.010215217962293063,
-0.03617998187234347,
-0.022617740369663287,
0.01933750929700131,
-0.01044147960218129,
0.07925529554540764,
-0.041055477541484635,
-0.054740307732274805,
0.06246679410895706,
0.026512140574656243,
0.04345634402344578,
-0.21869665094988697,
0.09632668845462967,
0.047... | [
-0.010571159472842165,
-0.031912070360017315,
-0.016664347266337243,
0.02037113386191845,
-0.012460791118077888,
0.08156834092720876,
-0.04636190889887732,
-0.057893948933869954,
0.0628773619373642,
0.023445931408117696,
0.04329433236219707,
-0.2238031442840099,
0.10021829634471872,
0.0510... | 6 | 6 | 0.318001 | 0.361634 | 0.310233 | 0.372562 | mattergen | mattergen_base |
mtgn_3171737_Na2Pb4 | Na2 Pb4 | Na4 Pb8 | C2/c | 15 | -0.000097 | 2025-12-11 15:53:31 | 1,064 | 4.44042 | 5.656487 | 4.364638 | 1.216067 | 1.291849 | 0.075782 | 1.291849 | -17.621875 | 3.340529 | 3.009925 | 3.472991 | -18.184267 | 0.010918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.203896954779666, 0.0030808886131497, 2.5891323910588273], [2.0646843649868436, 4.949509029668544, 2.366114357099212], [-0.0730625652087417, -0.1481220744664062, 6.659656319803206]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.461969962481974, 0.0029831672721167095, 2.7196426000319045], [2.1097319110004755, 5.077332154284664, 2.6003526597667226], [0.06628214949100573, 0.0888172523959076, 6.707778476602047]], "pbc": [true, true, true], "a": ... | 3.274481 | 3.472991 | [
-0.09118404671897605,
-0.05055677804694527,
0.04602299134292531,
-0.10667366746090423,
0.015476885031709313,
-0.02478278844346947,
-0.1004400450414877,
-0.13115908822872402,
0.0508584424412546,
-0.11403052026446385,
0.0038713770843208204,
-0.152428949643781,
0.04038051197082724,
-0.0497998... | [
-0.08768410626693747,
-0.05005096245475262,
0.04606118441252197,
-0.12137149328714804,
0.01311353110409274,
-0.01946986656354444,
-0.10592364936349534,
-0.13087921863874738,
0.05255059224087632,
-0.1097701411198842,
0.0064996374999761785,
-0.16265686949396937,
0.045195661753166826,
-0.0385... | 6 | 6 | 2.162475 | 2.713456 | 1.770938 | 2.602702 | mattergen | mattergen_base |
mtgn_3366158_Ba1Mg1Fe1O3 | Ba1 Mg1 Fe1 O3 | Ba2 Mg2 Fe2 O6 | Imm2 | 44 | 0.033834 | 2025-12-11 15:44:40 | 1,064 | 1.438412 | 1.745172 | 1.874444 | 0.30676 | 0.129272 | 0.436032 | 0.436032 | -37.315044 | 1.071321 | 2.485744 | 0.559499 | -36.933109 | 0.049713 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.415227095432511, -0.0122014320082743, -1.0244178289763641], [-0.4282657229226282, 3.779432772549157, -1.4722015805413866], [-0.0750472438010071, 0.1101741622956449, 5.951007964367702]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.44939069807881, -0.012103907875790302, -1.0341911357166647], [-0.4517482111224348, 3.9896840853224473, -1.5531173184091667], [-0.03948316317323504, 0.06282057814518846, 6.129270791646899]], "pbc": [true, true, true], ... | 1.372188 | 2.485744 | [
-0.04480609883833612,
-0.012261615275393148,
0.041751979476275757,
-0.04684960304279175,
0.11281746032337873,
-0.0015782744794476482,
-0.051544939566131515,
-0.006395936821053989,
-0.05818495246451788,
0.013542422280989522,
-0.0008437048929329701,
-0.14378564397524649,
0.0886949968141964,
... | [
-0.07481001093364505,
0.020933787327776853,
0.055069459484401256,
-0.04910098194935559,
0.13543551362846817,
0.027882723372164336,
-0.049072038837839616,
-0.03439123237244715,
-0.06258429077566509,
0.02107483772301891,
0.01633659569782644,
-0.12106088826073108,
0.10235644995274888,
-0.0334... | 6 | 6 | 0.07818 | 0.257651 | 0.205434 | 0.170123 | mattergen | mattergen_base |
mtgn_3307221_K2As2Pd1Pt1 | K2 As2 Pd1 Pt1 | K4 As4 Pd2 Pt2 | Immm | 71 | 0.00246 | 2025-12-11 16:01:13 | 1,064 | 5.067539 | 2.925615 | 3.923555 | 2.141923 | 0.99794 | 1.143983 | 2.141923 | -25.283389 | 1.909803 | 2.839899 | 1.022147 | -25.665596 | 0.017438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.047711305938104, -0.0515044576519831, -1.0642755038157417], [-0.3684446945698864, 4.162674615030061, -1.1542014368583358], [0.0867617072823505, 0.1121170516804165, 8.31896909752548]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.211135539401597, 0.000581728336199618, -1.1271872973093935], [-0.3230723436491205, 4.2897160314468366, -1.2050462460715086], [-0.025733062656550905, 0.019438043586236117, 8.369798450614756]], "pbc": [true, true, true]... | 1.923949 | 2.839899 | [
0.013410982732920717,
0.15114805280768065,
0.007318180578172271,
0.1273229278252047,
0.08358402128548721,
0.04082031455771936,
0.029954854550743554,
-0.04875403521487021,
0.08957759527063136,
0.022762077451309592,
0.06319306868139452,
-0.11277047531544793,
-0.01352566205138219,
0.027463472... | [
0.008345678915708846,
0.1492117802061632,
0.008041041394857536,
0.12442496473009157,
0.08938658685146482,
0.045364206546913255,
0.02808112503619567,
-0.05528557044320614,
0.08849437785758009,
0.023040959219646853,
0.06661010490999798,
-0.11985218425643736,
-0.008806245220452308,
0.03549830... | 6 | 6 | 1.224534 | 0.751487 | 1.321503 | 0.727557 | mattergen | mattergen_base |
mtgn_3600375_Li2Ca2Ir2 | Li2 Ca2 Ir2 | Li4 Ca4 Ir4 | Imma | 74 | 0.000691 | 2025-12-11 15:58:38 | 1,064 | 2.032434 | 3.766354 | 3.05927 | 1.733921 | 0.707085 | 1.026836 | 1.733921 | -26.913888 | 4.070662 | 1.584211 | 2.036009 | -27.182531 | 0.005848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.561500548280627, 0.0055085492650018, 2.498130481508373], [1.430186407218255, 4.378485622801261, 2.792345213840882], [0.0157164864551008, 0.1451106178906505, 5.384457390336354]], "pbc": [true, true, true], "a": 5.20076... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.505547168915249, 0.005330172153364217, 2.467564994996122], [1.4175265667446144, 4.535268747069855, 2.74860925068285], [-0.07744696461204031, 0.060545808456881935, 5.488512038935726]], "pbc": [true, true, true], "a": 5... | 2.563627 | 4.070662 | [
-0.08504467750601812,
-0.04148393492078244,
0.14068721214887492,
-0.036936412675081576,
-0.047118384302424064,
-0.04417287825332549,
0.12115209860278808,
-0.0463046922835453,
0.021289325056810818,
0.08248747107651956,
-0.08533883975164408,
-0.0421024083881748,
0.03734543396431846,
-0.02036... | [
-0.08211988639034302,
-0.04124645677393028,
0.14226714323870268,
-0.05198382244572828,
-0.04682876653031794,
-0.04247265474147194,
0.11737521370849686,
-0.048287055188153995,
0.02071586313916077,
0.08344034662598777,
-0.08792282020921632,
-0.04472345391205779,
0.04778347348415566,
-0.01946... | 6 | 6 | 0.920365 | 2.311707 | 0.872225 | 2.201212 | mattergen | mattergen_base |
mtgn_3145712_Rb1Ge2Au3 | Rb1 Ge2 Au3 | Rb2 Ge4 Au6 | C2/m | 12 | 0.000878 | 2025-12-11 15:45:28 | 1,064 | 3.449366 | 3.435678 | 3.476063 | 0.013688 | 0.040385 | 0.026697 | 0.040385 | -20.818835 | 2.907375 | 3.137911 | 2.434608 | -21.148876 | 0.0175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.781070205247039, 0.1601703458106025, 1.3591439038937743], [-0.4949073425179393, 4.761541900702789, 1.3542559409372577], [0.1938050626606526, 0.2297751825250852, 6.84203608862243]], "pbc": [true, true, true], "a": 4.97... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7812408637585095, 0.0808271355074031, 1.3548425097879293], [-0.5740219817525467, 4.749280151958691, 1.3518329858522666], [0.11783875181862873, 0.1456680371268736, 7.086656174954118]], "pbc": [true, true, true], "a": 4... | 2.826631 | 3.137911 | [
0.08901077107441842,
-0.023797368380365076,
0.05247640211747151,
0.01166945071710263,
0.06308529599015175,
-0.027941384564604894,
-0.00550667725557781,
-0.1403077620692165,
0.09158670748687599,
0.07515832854958794,
0.07010987067973613,
-0.08361584765932911,
0.08241113704874643,
0.021796278... | [
0.09044175745570283,
-0.023563769610709617,
0.05188138649725521,
0.00704623191790481,
0.06544494283304815,
-0.023195279514823832,
-0.006941696674473727,
-0.14290277781207913,
0.09042275800922961,
0.07372815147454408,
0.0710985431053724,
-0.0868605408115581,
0.08546324106920906,
0.022613874... | 6 | 6 | 0.20644 | 0.84827 | 0.20197 | 0.853127 | mattergen | mattergen_base |
mtgn_861050_Na2Pd2Pb2 | Na2 Pd2 Pb2 | Na8 Pd8 Pb8 | Fmmm | 69 | -0.00075 | 2025-12-11 15:50:02 | 1,064 | 5.285652 | 4.992647 | 4.600023 | 0.293006 | 0.392624 | 0.685629 | 0.685629 | -21.912761 | 2.148051 | 1.854137 | 1.391982 | -22.073526 | 0.006416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.209795521229256, -0.0139016161630156, -1.3591565306870164], [-2.8312789308907798, 4.3692676242671125, -1.376763835829262], [-0.032830199854519, -0.0452221433430262, 5.765583468299967]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.277479872755796, 0.0308228628077204, -1.394037291468194], [-2.832196105163452, 4.445847481902584, -1.4191263379440204], [-0.01600427745837517, -0.022998021487828774, 5.981182243628992]], "pbc": [true, true, true], "a"... | 1.798057 | 2.148051 | [
-0.03254561494985198,
-0.03649533804103314,
0.07060624320272897,
-0.00550073205013446,
0.03837954849860851,
0.01305239594564031,
0.00803018695939533,
-0.07364933723183299,
0.05611783108309552,
-0.025138161049029138,
-0.01690060714712039,
-0.08911335387288427,
0.012669585073816108,
-0.03846... | [
-0.02860915570011992,
-0.035276588236082054,
0.07166063429606825,
-0.0177996509265485,
0.041256160160806514,
0.020443864776533534,
0.007471189248738862,
-0.07932857967931552,
0.05579951194420026,
-0.02201580998578233,
-0.016728992852197082,
-0.09783025796206196,
0.020059860524547005,
-0.03... | 6 | 6 | 1.300691 | 1.643414 | 0.887516 | 1.536088 | mattergen | mattergen_base |
mtgn_867189_Hg2H2Cl2 | Hg2 H2 Cl2 | Hg2 H2 Cl2 | P-1 | 2 | 0.004663 | 2025-12-11 15:46:31 | 1,064 | 2.27957 | 2.136207 | 2.459525 | 0.143363 | 0.323318 | 0.179955 | 0.323318 | -12.607907 | 0.011822 | 0.008988 | 0.016223 | -12.984914 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9080453328034683, 0.1505105598698522, -0.0542829923794939], [1.6610195236751897, 3.546029377540499, 0.0306139331921498], [-0.1017945858164642, -0.16794622184803, 10.487714993988073]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.422499530849644, 0.27434884560316325, -0.3282109479905564], [1.9674066841936477, 4.057914108276807, -0.11525175207070014], [-0.8215965298498373, -0.2517176020016954, 10.537086523302687]], "pbc": [true, true, true], "a... | 0.012344 | 0.016223 | [
0.04319456253425976,
0.024701271032486812,
0.0012737882134419686,
-0.09185292129991156,
-0.009683744043141167,
-0.09658115999883937,
0.0028297796741694192,
-0.06978055132940972,
0.05967874976119821,
0.022663173469521337,
-0.10119573678543858,
-0.06255509940583265,
-0.038367291353792424,
-0... | [
0.034730680874327215,
0.02073943694919429,
0.0047098881581496615,
-0.08462342083360903,
-0.009456794792164193,
-0.08524956940360333,
-0.010646778647430641,
-0.08347724085098872,
0.05842877330143972,
0.024543153143288695,
-0.09890353586386318,
-0.07045131539971329,
-0.039377732749481836,
-0... | 6 | 6 | 0.224268 | -0.062182 | 0.216526 | -0.027141 | mattergen | mattergen_base |
mtgn_782026_Mn1Cu2S3 | Mn1 Cu2 S3 | Mn2 Cu4 S6 | Amm2 | 38 | 0.00785 | 2025-12-11 16:07:39 | 1,064 | 3.359197 | 3.775513 | 3.488592 | 0.416315 | 0.286921 | 0.129395 | 0.416315 | -30.420073 | 3.248693 | 2.861188 | 3.117318 | -31.911024 | 0.028931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.240390899311428, -0.0008887587627526, 0.0005317625167682], [0.0023073610026015, 5.119390197246222, -3.1261818623369977], [-0.0011681180485116, -0.0285994589108289, 5.707146656197223]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.383785643410737, -0.0010167780622180726, 0.0004710747798374606], [0.002295215198512563, 5.204794201595489, -3.176542177294576], [-0.0013405064699349748, -0.00017002608226397245, 5.846429236452043]], "pbc": [true, true... | 3.075733 | 3.248693 | [
-0.09047810630724196,
0.1767532345800151,
-0.07155990282934763,
0.1323922712183809,
0.04132742253153691,
-0.06703173855047038,
-0.10813859050215235,
-0.085495839970618,
0.10441089470344363,
-0.0405295529522996,
-0.05760342252567638,
-0.07757984318309546,
0.11135699700870745,
0.045418403913... | [
-0.103351378138414,
0.17156234445100815,
-0.06898891319902949,
0.11887097616905906,
0.04842710032900726,
-0.07821321656055709,
-0.08824194853309562,
-0.10247714239132212,
0.12607639554811492,
-0.03628651586954886,
-0.05733045440953052,
-0.08018204978781275,
0.12434917551044224,
0.046230693... | 6 | 6 | 0.161861 | 0.082192 | 0.326803 | 0.095989 | mattergen | mattergen_base |
mtgn_3546171_Rb2Cu2O2 | Rb2 Cu2 O2 | Rb1 Cu1 O1 | P4/mmm | 123 | null | 2025-12-11 15:43:00 | 1,064 | 2.374888 | 2.018334 | 2.018533 | 0.356553 | 0.000198 | 0.356355 | 0.356553 | -24.28139 | 0.031496 | 0.008571 | 0.008571 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.603737143104946, -3.52133173751e-05, 0.0007537071005317], [0.0002406430096832, 6.011493087137048, -0.0196829991632428], [0.0001338021825277, 0.0118277827262498, 6.013069187591113]], "pbc": [true, true, true], "a": 3.6... | null | 0.016213 | 0.031496 | null | [
-0.06598296606032787,
-0.05989544299311123,
0.02318077081830423,
-0.05762488868116226,
0.014068848701148986,
-0.07281843692196127,
-0.06867145682937996,
-0.005290249924535598,
-0.011865964208557253,
0.025925594971139648,
-0.054461257741205436,
-0.1457527718567364,
0.02354255803854399,
-0.1... | null | 0 | null | null | 0.215393 | 0.047804 | mattergen | mattergen_base |
mtgn_3309622_Tl2Cd2Sb2 | Tl2 Cd2 Sb2 | Tl2 Cd2 Sb2 | P4/nmm | 129 | 0.002315 | 2025-12-11 15:39:43 | 1,064 | 4.103415 | 4.104884 | 5.327281 | 0.001469 | 1.222397 | 1.223866 | 1.223866 | -14.579209 | 1.255235 | 1.257368 | 0.709452 | -15.050148 | 0.011829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.697413336235018, -0.0030938591707885, 0.0047814822366267], [0.006795607412726, 4.698077178273295, 0.0072299841837762], [-0.0091620418895903, -0.0132952119770953, 8.489470934992259]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.952026234545153, -0.007026966483117062, 0.005842101324749215], [0.0033981940904742425, 4.951132236404132, 0.008294144171457924], [-0.006640038758617552, -0.010855549023120964, 7.737773472808359]], "pbc": [true, true, ... | 1.074018 | 1.257368 | [
-0.009148382029598378,
0.012211063389025107,
-0.0009399918516692038,
-0.014586934424497025,
0.10887694036647043,
-0.16858543190431421,
-0.023873780243585583,
-0.09003409672912542,
0.04378382786523951,
-0.1120612186699001,
0.014227070934998308,
-0.1850019806334272,
0.03794759429330637,
-0.0... | [
-0.009852967030647567,
0.013431523850866593,
-0.00032717002691411146,
-0.01627931485920899,
0.10884235955588668,
-0.1695658420467515,
-0.02555325124166639,
-0.0906994031430231,
0.04360440500106444,
-0.11236859441340591,
0.016097742965848278,
-0.186869474291651,
0.03679583674174288,
-0.0390... | 1 | 1 | 1.249968 | 1.901913 | 1.249574 | 1.938784 | mattergen | mattergen_base |
mtgn_1300954_Na2P2Pd2 | Na2 P2 Pd2 | Na4 P4 Pd4 | Cmcm | 63 | -0.000027 | 2025-12-11 15:54:46 | 1,064 | 4.55256 | 2.984331 | 4.094712 | 1.568229 | 1.11038 | 0.457848 | 1.568229 | -26.795574 | 1.064709 | 0.520033 | 3.182116 | -26.757051 | 0.061939 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0004320287088473, 0.0062001654428251, -0.0001628937257567], [1.4888824934511815, 5.862067137746347, -0.0105564713844921], [0.0028602624478294, 0.003896990189097, 5.885694613090084]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5327378805888627, 0.00696842645174681, -0.0012035402401631037], [1.754808032753621, 5.554008729106332, -0.007225953533020042], [0.001910906872366866, 0.006995019529434093, 5.690079771965105]], "pbc": [true, true, true... | 1.588953 | 3.182116 | [
-0.04421723494561771,
-0.021991806424419818,
0.009358288878091835,
0.09274357943709942,
-0.03106616663247727,
0.09599495215680197,
0.049135508590352206,
0.006145109167139164,
0.09759103061686077,
0.038348757333594365,
0.013960792871940608,
-0.14743531336658475,
0.07400916917319444,
0.01287... | [
-0.04206276390419456,
-0.018095630911117266,
0.009128082886618809,
0.09456909717769013,
-0.022012249454581852,
0.112335693728698,
0.03815986075487244,
-0.005027085306021049,
0.09898434384091992,
0.037211298545022385,
0.009675301835699599,
-0.16426878414495333,
0.07994006731761018,
0.020747... | 6 | 6 | 0.998117 | 0.308984 | 0.82825 | 0.361922 | mattergen | mattergen_base |
mtgn_2936584_As2S2Br2 | As2 S2 Br2 | As2 S2 Br2 | P-1 | 2 | 0.001035 | 2025-12-11 15:51:45 | 1,064 | 3.30353 | 3.075643 | 3.082972 | 0.227887 | 0.007329 | 0.220558 | 0.227887 | -22.515594 | 0.036189 | 0.02606 | 0.028593 | -22.512667 | 0.088306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.742245525253882, 0.0766993132988614, 1.0007094521528201], [0.5111394512312446, 6.546303641062514, 0.906496768362091], [0.3448439472406862, 0.1659779554190784, 6.566103908981971]], "pbc": [true, true, true], "a": 3.874... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.100848361955875, -0.056091014029594946, 0.9375776850508837], [0.3243420955897841, 6.93016553178858, 0.7843383641070593], [0.12041405584700762, -0.010679957681673286, 7.052231336798925]], "pbc": [true, true, true], "a"... | 0.03028 | 0.036189 | [
-0.0709413984627718,
0.21530982214825647,
-0.10371794176135234,
0.11192521064692079,
-0.04019206876764884,
0.01848551373741853,
-0.09602451650864414,
-0.05940412672405674,
0.1282291440102949,
0.024393357236541097,
-0.050947626364893174,
-0.03619978234826318,
0.00453080205593519,
0.03259321... | [
-0.06890744755322432,
0.20544401068230414,
-0.10536474685219262,
0.12044894154581888,
-0.030646067719072346,
0.02337161093168333,
-0.12874191934703155,
-0.08629199402380898,
0.12407845879209818,
0.03564938314780234,
-0.06434111219098791,
-0.06601546578248978,
0.03403193370041596,
0.0506066... | 6 | 6 | 0.395859 | 0.108183 | 0.46221 | 0.175228 | mattergen | mattergen_base |
mtgn_3360309_Rb2Sn2N2 | Rb2 Sn2 N2 | Rb4 Sn4 N4 | C2/m | 12 | null | 2025-12-11 15:44:09 | 1,064 | 2.882314 | 2.950537 | 2.844568 | 0.068223 | 0.105969 | 0.037746 | 0.105969 | -26.418365 | 0.076397 | 0.279949 | 0.503257 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4218280745031273, 0.0004310172736083, -0.8682421178292481], [-0.5251434514618272, 6.266835696394716, -2.0674784476043464], [-0.0246396100571793, 0.0507232352618029, 7.076532261189072]], "pbc": [true, true, true], "a":... | null | 0.286534 | 0.503257 | null | [
0.03574796479868724,
0.026568262345825103,
0.015136938103177289,
-0.09085993615264838,
0.09611523134154239,
-0.1412799115725246,
-0.0749760936187331,
-0.07322809845739124,
0.0013627354540872172,
-0.018452229329444684,
-0.03765009264050332,
-0.1500965968984037,
0.019351128052792387,
0.00871... | null | 6 | null | null | 0.776113 | 0.464951 | mattergen | mattergen_base |
mtgn_3037262_H2Pd4 | H2 Pd4 | H4 Pd8 | I4_1/amd | 141 | -0.000545 | 2025-12-11 15:45:54 | 1,064 | 2.834106 | 3.040526 | 2.851401 | 0.20642 | 0.189125 | 0.017295 | 0.20642 | -27.881307 | 4.983529 | 4.53632 | 3.908131 | -27.85603 | 0.002113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6323316488537416, -0.0037542783668748, -1.633961099196766], [-0.7419461751021891, 3.558647569154817, -1.6337919583539278], [0.0230949387620762, 0.026232719060921, 4.894919915530785]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.700386216448979, 0.0006624975065243627, -1.6668136007869783], [-0.7516709432881371, 3.6264752003098484, -1.6671322276968088], [0.01690757195720406, 0.017924391162318032, 4.978575003263454]], "pbc": [true, true, true],... | 4.475993 | 4.983529 | [
0.019213600421151868,
-0.11636807764551226,
0.032672369818471644,
0.09081479824191552,
0.16736785932185197,
-0.036124166725036565,
0.08576609559488531,
-0.1715616755039584,
0.1367049727476698,
0.09152518043366313,
-0.012996299532775415,
-0.023187841526197725,
-0.0925688152765351,
0.0326546... | [
0.011653290876259012,
-0.11365489436626264,
0.034033341076596606,
0.09088304074317137,
0.19185956627277437,
-0.02698220777170071,
0.0951672361851753,
-0.192919351488719,
0.13006709374951164,
0.09025607825275743,
-0.010604335468496233,
-0.02998053909058546,
-0.08152479164379255,
0.037779249... | 6 | 6 | 1.794012 | 1.007446 | 1.696374 | 0.903167 | mattergen | mattergen_base |
mtgn_2945042_Sr2Zn2Rh2 | Sr2 Zn2 Rh2 | Sr2 Zn2 Rh2 | P4/nmm | 129 | 0.000214 | 2025-12-11 16:05:06 | 1,064 | 5.446282 | 5.446873 | 3.641128 | 0.000591 | 1.805745 | 1.805154 | 1.805745 | -22.217557 | 1.868954 | 1.867787 | 1.295382 | -22.920416 | 0.025685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.550087554014096, -0.0019712557359002, -0.0016529188502588], [0.0021486610172565, 4.550531623809007, -0.0010632323122226], [0.001684373090883, -0.0001308177074174, 6.62451830432474]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.576670903637671, -0.0025188416663117115, -0.001280141343381962], [0.0016250106646581266, 4.576476970298707, -0.0005992289505898307], [0.0024849715013434332, 0.0006045196659715394, 7.111114532671444]], "pbc": [true, tr... | 1.677374 | 1.868954 | [
-0.00794920792473667,
0.03816508518921049,
0.11780702016755307,
-0.08182316575241953,
0.019990921826509366,
0.010679168636425438,
0.11303498926277798,
-0.12599089707866382,
0.08859256121409964,
0.058904587271358354,
0.03138387040656379,
-0.03312772955371329,
-0.036686946381126594,
0.007890... | [
-0.012450213305569627,
0.03836915892034454,
0.11808884545163363,
-0.09057406995193518,
0.02584326636502504,
0.016600342016500125,
0.11270972921381124,
-0.13234069864487,
0.08982149058147952,
0.06088924343655618,
0.03186810590941089,
-0.034251208740009136,
-0.03822661505552137,
0.0091896404... | 6 | 6 | 1.33375 | 1.59358 | 1.355963 | 1.550867 | mattergen | mattergen_base |
mtgn_3278849_Ce2Ge1I2 | Ce2 Ge1 I2 | Ce2 Ge1 I2 | P3m1 | 156 | 0.005738 | 2025-12-11 15:47:49 | 1,064 | 2.597746 | 2.596676 | 3.4297 | 0.00107 | 0.833024 | 0.831953 | 0.833024 | -24.5782 | 2.389725 | 2.392097 | 1.715383 | -24.954517 | 0.025026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.225254484852988, 0.0008939486269584, 0.003862575009182], [-2.115688190672059, 3.6573318055421224, -0.0089169208140041], [0.0030299335272364, -0.0205079590324194, 10.930513928594259]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.296817366430126, 0.001933205800629006, -0.0002947943580456719], [-2.150643180837722, 3.7196499425732914, 0.0018082661984518491], [-0.008466662917194553, 0.005724826689399756, 11.533417605356854]], "pbc": [true, true, ... | 2.165735 | 2.392097 | [
-0.016184037325540402,
-0.03438413524248282,
0.06377641480702943,
-0.001208346004658567,
0.04745257492244853,
0.004459652704282146,
-0.10482380931008213,
-0.04954924826176049,
0.10956281589002308,
0.031897278411124996,
-0.0027803438920025263,
-0.17297899985766413,
0.12363198936122707,
0.04... | [
-0.018012450075571763,
-0.029909697844050242,
0.0647243780137716,
-0.006175299097218756,
0.040412733427995375,
0.00962585846183942,
-0.11825838632568123,
-0.058457187509456075,
0.11362386617601164,
0.02933934456709919,
-0.009463669648401144,
-0.19122388639254873,
0.1213763479656192,
0.0498... | 6 | 6 | 0.262777 | 1.301903 | 0.279389 | 1.569144 | mattergen | mattergen_base |
mtgn_3494539_Ni1I1O3F1 | Ni1 I1 O3 F1 | Ni1 I1 O3 F1 | P1 | 1 | null | 2025-12-11 15:49:48 | 1,064 | 2.138714 | 2.359836 | 2.146199 | 0.221121 | 0.213636 | 0.007485 | 0.221121 | -27.015264 | 1.272517 | 1.636131 | 0.966732 | -26.321108 | 0.027039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.683019056315085, 0.4066853199797226, 0.6519080817176703], [-0.1448606062986576, 3.3869350527227744, 0.547205207466392], [-0.4117653364259988, -0.4549045720062003, 4.691811235194419]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.805979668893383, 0.33619406091796616, 0.6156984230022807], [-0.19405071019420353, 3.374720018415504, 0.48033722090870695], [-0.45538488475779787, -0.5552248829507396, 4.7785828584625705]], "pbc": [true, true, true], "... | 1.291793 | 1.636131 | [
0.06521743903321091,
-0.12016491965983878,
0.12654983033493566,
0.02481374759435695,
-0.10900454312113704,
0.1303408994247035,
-0.06564388644484342,
0.0732535293611958,
-0.03312379832858584,
-0.018229480396448398,
-0.1382675838514588,
-0.2854467141079777,
-0.015847579398038717,
-0.13753137... | [
0.07048472560681168,
-0.12126772569464354,
0.12397198287696533,
0.04508272316937737,
-0.1108074160452799,
0.1298837980171406,
-0.06376770850281072,
0.07063825036179994,
-0.020547610542473314,
-0.014737615786296926,
-0.1343376129702911,
-0.28966112152592655,
-0.006392972152887824,
-0.146699... | 6 | 6 | 0.16438 | 0.115644 | 0.184362 | 0.134597 | mattergen | mattergen_base |
mtgn_3143376_Sr2Tl2F2 | Sr2 Tl2 F2 | Sr2 Tl2 F2 | P4/nmm | 129 | 0.011544 | 2025-12-11 15:58:54 | 1,064 | 3.481217 | 3.469802 | 3.280675 | 0.011415 | 0.189127 | 0.200542 | 0.200542 | -23.747841 | 1.275057 | 1.278603 | 0.155334 | -24.25695 | 0.030249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.033000143877059, -0.0046926767681938, 0.0020955479400046], [0.0053869611180541, 4.031788547050248, 0.00227982822438], [-0.0049933863847296, -0.0059068311402559, 8.942162866404963]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.187151004182066, -0.004982985265202162, 0.0019039468941977574], [0.0054858534501664325, 4.187141435192972, 0.0023740228968023745], [-0.005442985474571157, -0.005936423175368663, 8.723856946521645]], "pbc": [true, true... | 0.902998 | 1.278603 | [
-0.09295183167571308,
-0.044574999579364595,
0.09904658658222719,
-0.15658542877348847,
0.05714350268998728,
-0.10579140321657683,
-0.013097453203644355,
-0.06748423946451422,
-0.02510158061795774,
-0.05612649562557969,
-0.002535430922471594,
-0.10392703363737077,
0.11817417829482309,
-0.0... | [
-0.10032640845345588,
-0.03824077584406397,
0.09637190811630238,
-0.15244987546618105,
0.059965059711879536,
-0.10108735747104007,
-0.013704543447853943,
-0.07311792480493845,
-0.020084894588858673,
-0.052191204542946644,
-0.0016923418784064944,
-0.10068680074244805,
0.12124851646458991,
-... | 6 | 6 | 0.13259 | 0.333247 | 0.178606 | 0.313259 | mattergen | mattergen_base |
mtgn_3656932_Ca1Sn1Br4 | Ca1 Sn1 Br4 | Ca1 Sn1 Br4 | P2/m | 10 | 0.000128 | 2025-12-11 16:01:57 | 1,064 | 2.237445 | 2.148547 | 2.265363 | 0.088899 | 0.116816 | 0.027917 | 0.116816 | -20.861279 | 0.007888 | 0.007354 | 0.008277 | -21.112883 | 0.033021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2997765188902815, 0.0056667085332128, -0.0015413031785053], [-0.0052065971208492, 6.258102060507885, -2.5077028109211645], [0.0043369662446324, 0.022801017981518, 7.533670682760568]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3531692293839255, 0.005095015182830086, -0.0025297379835494027], [-0.0064890654082672096, 6.904905620989541, -2.5428094667475687], [0.0027115688800618005, -0.011588594036055866, 7.5356440938530795]], "pbc": [true, tru... | 0.00784 | 0.008277 | [
-0.021362613279675646,
0.09708833917429283,
-0.04029617133865827,
0.033366742131150214,
-0.06575518076770255,
-0.06997187265516164,
-0.022650126044701346,
-0.1360426660290616,
0.14417915115578317,
-0.04201129522286101,
-0.12585803177105395,
-0.12002512193766506,
0.08508246028060844,
0.0170... | [
-0.021530496209952097,
0.0966927240094156,
-0.04373994211179016,
0.03546609793345692,
-0.06176956535847563,
-0.06274092156216675,
-0.034579027356306836,
-0.14329483971834234,
0.1441643388521239,
-0.04031258836464522,
-0.1247849504851443,
-0.1269317696397113,
0.0880063426007554,
0.023171840... | 6 | 6 | 0.063261 | -0.026414 | 0.060558 | -0.019307 | mattergen | mattergen_base |
mtgn_3508989_Na2Li2Te2 | Na2 Li2 Te2 | Na2 Li2 Te2 | P4/nmm | 129 | -0.000104 | 2025-12-11 15:54:20 | 1,064 | 2.479447 | 2.479629 | 2.448066 | 0.000181 | 0.031562 | 0.031381 | 0.031562 | -18.726685 | 0.012604 | 0.012603 | 0.011356 | -18.712603 | 0.002718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.462623031202643, 0.0002250530510782, 0.001966504560657], [-0.0005074375256552, 4.463105716413771, -0.000517182668652], [-0.0016847836285172, -0.0013007095509308, 7.238196679768928]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5528855710784235, 0.00022780841349790898, 0.0015545079413346592], [-0.0005196798438351426, 4.553295204450633, -0.00012882799858555377], [-0.00245830551438842, -0.0006803761532917018, 7.408318553748837]], "pbc": [true,... | 0.012187 | 0.012604 | [
-0.0910626293946805,
-0.05004584841675619,
0.05414216600686781,
-0.02117810648934231,
0.06194042416039273,
0.03452493161206746,
0.05288461210602549,
-0.05955058588319837,
-0.004870545418057109,
-0.03291772733081246,
0.054449005802815274,
-0.10405727375211027,
0.08697317064268274,
0.0131454... | [
-0.08852697032495528,
-0.05233649289697121,
0.05438350894346442,
-0.030312184645124696,
0.0660631384548083,
0.036703563934380436,
0.04664961431061018,
-0.060791101153907644,
-0.004147076519683175,
-0.03472886104758962,
0.05280537858599562,
-0.10799517339729081,
0.09020893399398493,
0.01799... | 1 | 1 | 0.061836 | 0.125401 | 0.007527 | 0.1054 | mattergen | mattergen_base |
mtgn_3546138_Sr1Ce2Sb3 | Sr1 Ce2 Sb3 | Sr2 Ce4 Sb6 | Immm | 71 | 0.000007 | 2025-12-11 16:51:09 | 1,064 | 5.012903 | 4.748276 | 4.395958 | 0.264627 | 0.352318 | 0.616945 | 0.616945 | -31.867349 | 2.401373 | 2.333458 | 1.972801 | -32.03841 | 0.001235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.331587313813804, 0.0024300755956986, -1.3051961012999138], [-0.784088778580149, 5.782918372030256, -2.5900404813338374], [0.0057874121752393, -0.0027169204783739, 7.8615690209578615]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.383255416979265, 0.002541776849251166, -1.3204615597991043], [-0.7945502971512056, 5.856124297383938, -2.6243715112792763], [0.008337751697250833, -0.0042203747153773, 7.961748563901259]], "pbc": [true, true, true], "... | 2.235877 | 2.401373 | [
-0.12172474469241552,
-0.07174083328483001,
0.0783566510412018,
0.1375286257706996,
0.14562957228036544,
-0.04009133431668895,
0.023515249901469526,
-0.009909338009566214,
0.07762348402828118,
-0.03910432215791231,
0.031134983273248987,
-0.10408746034829021,
0.03450777596715291,
0.02219510... | [
-0.11802234188949616,
-0.07286822732799816,
0.08000413818479656,
0.13344723399392655,
0.1453878267230498,
-0.03669095287605428,
0.01691411566152003,
-0.016308587644265956,
0.07945281777675563,
-0.04053905832259092,
0.028530605469429888,
-0.11099802104013327,
0.03741924622066833,
0.02614915... | 6 | 6 | 0.122966 | 0.66733 | 0.112784 | 0.64122 | mattergen | mattergen_base |
mtgn_1386293_K1In3Hg1 | K1 In3 Hg1 | K2 In6 Hg2 | I4mm | 107 | 0.000013 | 2025-12-11 16:47:45 | 1,064 | 3.233225 | 3.181272 | 2.654781 | 0.051953 | 0.52649 | 0.578444 | 0.578444 | -9.655821 | 1.453425 | 1.519141 | 2.382701 | -10.329801 | 0.000899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.568779654890647, -0.0006621796595077, -1.6499583610497037], [-0.5978900746381277, 4.531467412360649, -1.6494349370023722], [0.0273062286229774, 0.0298246977158681, 7.250905381290595]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6403420895871506, 0.0016207980840058994, -1.6724301163329303], [-0.6053826957508611, 4.606391327743562, -1.6730129298447474], [0.04370927205725662, 0.0467391677047965, 7.3939011960941405]], "pbc": [true, true, true], ... | 1.785089 | 2.382701 | [
0.06556222100820511,
0.04548681167084338,
0.10563176841766116,
-0.03917942403391181,
0.04408497972071616,
-0.08823551653766525,
0.08174211546782754,
-0.19312208811269238,
0.08947573401439,
-0.007058548155544844,
0.025246761207049016,
-0.23574889313154385,
-0.02009437018295438,
-0.074158744... | [
0.06866310326908591,
0.04901747869467746,
0.10535532498055689,
-0.04879880281005443,
0.04232016174544838,
-0.08545053195335836,
0.07953633222884644,
-0.19758323633372504,
0.09109499653961314,
-0.006501860138636423,
0.026200624191137528,
-0.2402496087970687,
-0.023797121855340796,
-0.066397... | 6 | 6 | 0.658691 | 1.151558 | 0.621686 | 1.101906 | mattergen | mattergen_base |
mtgn_3177660_Sr2Li1Pd2 | Sr2 Li1 Pd2 | Sr4 Li2 Pd4 | Immm | 71 | 0.000288 | 2025-12-11 16:45:39 | 1,064 | 3.439262 | 3.044299 | 2.989725 | 0.394962 | 0.054574 | 0.449536 | 0.449536 | -18.184063 | 2.390004 | 1.62461 | 2.059019 | -18.22765 | 0.006702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.012461313743593, 0.0067562409614693, -1.605200386831973], [-1.1930257011252188, 5.019551675035459, -2.961847373314575], [0.073672102715671, 0.0007666314726131, 5.946344488212091]], "pbc": [true, true, true], "a": 4.32... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.086957026332647, 0.0022791784266434786, -1.643980479357287], [-1.202589736478894, 5.065182032062945, -2.9877377326272216], [0.04761004219327867, 0.008083888215740223, 6.021456624977375]], "pbc": [true, true, true], "a... | 2.024544 | 2.390004 | [
-0.0724223836299148,
-0.07624501690356897,
0.10221126688186932,
-0.01581427289607572,
-0.0007631750876832238,
-0.05079702048886438,
0.0485197783683196,
-0.06729334261407316,
0.027481558203326633,
0.05395127819673693,
-0.001547051044723239,
-0.05290970024770334,
0.0008304705493453552,
-0.03... | [
-0.07289250559895522,
-0.0761914101747821,
0.10110595073054825,
-0.02165384917593748,
0.0014450595465645283,
-0.04995823247647291,
0.04639521718628305,
-0.0719121598432019,
0.02789856548415958,
0.05356161429591204,
-0.0017081664016917312,
-0.05454117199124784,
0.005450490842607822,
-0.0393... | 6 | 6 | 0.503997 | 2.266834 | 0.46855 | 2.260187 | mattergen | mattergen_base |
mtgn_3433961_Hg2H4 | Hg2 H4 | Hg2 H4 | C2/m | 12 | 0.005405 | 2025-12-11 16:50:48 | 1,064 | 2.961904 | 2.588009 | 2.169147 | 0.373895 | 0.418862 | 0.792757 | 0.792757 | -13.760094 | 0.058949 | 0.031472 | 0.019939 | -13.972263 | 0.014321 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.71033647993206, 0.0029605911831863, -2.143648967462468], [-0.4744291154388212, 3.2803895366006572, -1.239154051076811], [-0.7022811939370694, 0.5011904653214383, 7.046168169019323]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.610120350953286, 0.015593489989799213, -2.0961567622931265], [-0.48351623972918983, 3.1890435201478016, -1.2768362182026616], [-0.0968620837129511, 1.0359734105087564, 8.460244543708905]], "pbc": [true, true, true], "... | 0.036786 | 0.058949 | [
0.05819450950148931,
-0.06428345716522686,
0.04141541004913854,
-0.08743665866099994,
0.015005842246979845,
-0.07126034390717652,
0.03833469610649002,
-0.0688416392653272,
0.0008095028356483042,
0.05627570840510939,
-0.09675779267322519,
-0.12234144078110049,
-0.02346112746397121,
-0.03531... | [
0.047512345868316215,
-0.06667348966965596,
0.039760401655855426,
-0.08635770121089265,
0.0160814578545601,
-0.06159255235097751,
0.03107106838134815,
-0.06728203539112534,
0.0012477271544899225,
0.06009387778376791,
-0.09528011012990689,
-0.12357666112122963,
-0.017331865481940472,
-0.034... | 6 | 6 | 0.300931 | 0.096857 | 0.295734 | 0.101826 | mattergen | mattergen_base |
mtgn_3523984_K1Fe1P2Os1 | K1 Fe1 P2 Os1 | K2 Fe2 P4 Os2 | I-4m2 | 119 | -0.000208 | 2025-12-11 16:51:38 | 1,064 | 3.657882 | 3.645211 | 3.00555 | 0.012671 | 0.639661 | 0.652331 | 0.652331 | -33.509407 | 1.484452 | 1.471177 | 0.990218 | -33.867725 | 0.017939 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6903899894072913, 0.0046026002401333, -1.064172275673618], [-0.309161766009522, 3.6783405772152675, -1.0604667614442396], [0.011776905296512, 0.0040815091843154, 6.959980289222689]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.757872087183778, 0.004707002182087262, -1.0832763384339252], [-0.3150515930567325, 3.7465759558661698, -1.0803898101353455], [0.00275222888932288, -0.0075662720904228304, 7.0528251515364175]], "pbc": [true, true, true... | 1.315282 | 1.484452 | [
-0.05167508900325983,
0.016713727871095672,
-0.04316484324970874,
0.11084451304033938,
0.11538985767602614,
0.07448114396781111,
0.1346712016612194,
0.05362939316544185,
0.20662195621085644,
0.07675514941279814,
0.1451682373100251,
-0.07717198546780875,
0.14112103271281456,
0.0802080711971... | [
-0.053704230992616356,
0.01545582967144118,
-0.03963673757235654,
0.11156939107160668,
0.11719045929763468,
0.07797882387355194,
0.1320125092684337,
0.05240312958074357,
0.2034881026457472,
0.07644218429319308,
0.14542231186827256,
-0.07946752964833861,
0.14515507565177796,
0.0831105509886... | 6 | 6 | 0.486956 | 0.337706 | 0.480347 | 0.337845 | mattergen | mattergen_base |
mtgn_3156887_Sr1Y1As2Pd2 | Sr1 Y1 As2 Pd2 | Sr1 Y1 As2 Pd2 | P-3m1 | 164 | -0.000009 | 2025-12-11 17:33:06 | 1,064 | 4.057434 | 4.054163 | 5.266975 | 0.003271 | 1.212812 | 1.209541 | 1.212812 | -34.355874 | 1.796098 | 1.800816 | 1.224061 | -34.337105 | 0.006951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283916562097961, -0.0031168434277138, 0.00128173723254], [-2.1400383458080645, 3.710752065015767, -0.0015395668973218], [-0.0017855952038095, 0.0004302534799915, 8.196359337692162]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.361133352485604, -0.0030129579698282716, 0.0010944587111532886], [-2.178473277076776, 3.778046269626948, -0.0010712004246929553], [-0.0021561681203746833, 0.001268505324842956, 8.068782965625415]], "pbc": [true, true,... | 1.606992 | 1.800816 | [
-0.0027760533989451114,
0.017447989438074848,
0.012120365828188285,
0.04012619180728025,
0.06137986790811895,
0.056167225278318744,
0.0347208925594427,
-0.012605303433455672,
0.089077559429013,
0.01958000537914747,
0.12315742634385997,
-0.09442698174623487,
0.0697107348853981,
0.0384004358... | [
-0.003280591758991027,
0.016679487268203622,
0.012415004794533764,
0.042493515860693214,
0.0672045037974754,
0.0606140851220236,
0.03733175890730101,
-0.015063200244209715,
0.08950322299938517,
0.01831470728295119,
0.12509247374031693,
-0.09829347515594644,
0.07255552299364132,
0.037677375... | 6 | 6 | 0.18222 | 0.222487 | 0.175103 | 0.206087 | mattergen | mattergen_base |
mtgn_3309150_Na2Cu2O2 | Na2 Cu2 O2 | Na1 Cu1 O1 | P4/mmm | 123 | 0.012081 | 2025-12-11 19:44:38 | 1,064 | 2.743963 | 2.33115 | 2.331042 | 0.412813 | 0.000107 | 0.412921 | 0.412921 | -25.504704 | 0.051313 | 0.016086 | 0.016087 | -26.324898 | 0.000284 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.635884745991622, -0.0005588524007685, 0.0006801654951792], [0.0002809679369298, 4.811755040557833, 0.0021623303973469], [-0.0006717693256252, -0.0006171301553323, 4.811539626574797]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.634917942193875, -0.0001670785013368776, 0.0009564671839432123], [0.0008097841633827106, 4.887123076468378, 0.0022557446687567545], [-0.0003205062808650539, -0.0005653773767320772, 4.882450723562628]], "pbc": [true, t... | 0.027829 | 0.051313 | [
-0.14802832273798294,
-0.01980735533730697,
0.04049211404487223,
-0.014077695142644,
-0.0035098593178000126,
-0.04518171796658912,
-0.02580201881298398,
0.03574561234245473,
0.0009042889670496657,
0.035082854104439315,
-0.0752721857885515,
-0.07315198670431135,
0.04810905951260267,
-0.0935... | [
-0.14924238814747226,
-0.01682578116346933,
0.04057655218971862,
-0.015726186905149996,
-0.0011398305948346805,
-0.04478109176181111,
-0.026382294259192956,
0.03247653485275639,
0.0018267277565674107,
0.03705557221177426,
-0.07533166811259993,
-0.06820190450174392,
0.04762678579408189,
-0.... | 0 | 0 | 0.178507 | 0.098605 | 0.163789 | 0.10025 | mattergen | mattergen_base |
mtgn_3298203_Ca1Pd3Au2 | Ca1 Pd3 Au2 | Ca1 Pd3 Au2 | P6/mmm | 191 | 0.000001 | 2025-12-11 17:18:40 | 1,064 | 2.635114 | 5.560414 | 5.559618 | 2.9253 | 0.000796 | 2.924504 | 2.9253 | -26.710035 | 5.474279 | 4.664023 | 4.670456 | -26.762377 | 0.000334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.490511383649348, 0.0007402790563032, -0.0007141893017493], [0.000108000881376, 4.674202457130551, -2.6979699482511887], [-0.0005529704484345, 0.0007429823045235, 5.396392900891356]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.533716182287362, 0.0005150972363782344, -0.00010854645432684398], [-0.0005051797543217927, 4.74825742476739, -2.740045390088621], [0.0001797782839291186, 0.0009470907455645204, 5.480884012825638]], "pbc": [true, true,... | 4.936252 | 5.474279 | [
0.033491987004892,
-0.05798107543220071,
0.08101104563257128,
0.11566140598737652,
0.049449370087925264,
-0.03220413657123696,
0.06406861559491957,
-0.10047125322179501,
0.11980944740422488,
0.050282939161720795,
0.02462812903369377,
-0.0282065397551609,
-0.012645207312402373,
0.0535386423... | [
0.03039412297864988,
-0.0561645584240133,
0.08368806772627502,
0.11440968747664948,
0.05362507752122469,
-0.02587974723679473,
0.06182382398488317,
-0.10937948381287244,
0.11834933438575772,
0.048030742487730704,
0.026777546153396684,
-0.033927121542355505,
-0.006140939117748777,
0.0570796... | 6 | 6 | 0.46717 | 1.843936 | 0.51868 | 1.844679 | mattergen | mattergen_base |
mtgn_3685204_Cs2Cd2Pb2 | Cs2 Cd2 Pb2 | Cs4 Cd4 Pb4 | I4/mmm | 139 | -0.001325 | 2025-12-11 19:32:28 | 1,064 | 2.980973 | 3.052221 | 3.786956 | 0.071248 | 0.734735 | 0.805984 | 0.805984 | -10.811738 | 4.101195 | 4.150633 | 1.684677 | -11.848114 | 0.020865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.014941578433792, -0.0012514858159486, -1.4776220876177406], [-0.4205864144101049, 5.00348921236582, -1.4477192321400487], [0.1176709928648931, 0.1847137621247361, 9.88960222115477]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.930503783537343, -0.016828421401979814, -1.5008242303885257], [-0.42169106094778347, 4.925006685893949, -1.4459019222824623], [0.23415227766100374, 0.36156100166797794, 10.46123769923799]], "pbc": [true, true, true], ... | 3.312168 | 4.150633 | [
0.03485107590608833,
-0.0808486705855347,
0.007225154609275288,
-0.13687167916940804,
0.051085368792645636,
-0.08981069679405745,
-0.11037782438566297,
-0.141584121988844,
-0.03411477180675089,
-0.09412402884023936,
-0.001209897186565569,
-0.14690858700000728,
-0.003865488140855177,
-0.133... | [
0.03293540065263817,
-0.08055745411391077,
0.007940381606070464,
-0.1337878206664861,
0.05178470250922599,
-0.0902354690637233,
-0.10867870450321693,
-0.14035123109135686,
-0.035747220469270126,
-0.09434411470036319,
-0.002099988346035873,
-0.14321548013897978,
-0.00327059604286018,
-0.131... | 6 | 6 | 0.860549 | 1.647389 | 0.957097 | 1.636225 | mattergen | mattergen_base |
mtgn_667436_Rb2Cd1Sn3 | Rb2 Cd1 Sn3 | Rb4 Cd2 Sn6 | Cm | 8 | 0.002414 | 2025-12-11 19:22:30 | 1,064 | 4.615423 | 5.769035 | 4.310773 | 1.153612 | 1.458262 | 0.30465 | 1.458262 | -15.327826 | 2.366988 | 2.37564 | 1.421009 | -15.951647 | 0.015419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.84290253816495, -0.0002234227471675, 2.041692134801943], [2.5835260104558864, 6.12692991922938, 0.6342048239197476], [0.0313686196607949, -0.1501301068003966, 6.70239487246183]], "pbc": [true, true, true], "a": 5.2556... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.806828239648502, 5.34917878032059e-05, 2.025260449343701], [2.539806358493261, 6.3336141702989615, 0.6880974297044816], [-0.09170908657491167, -0.069896490380175, 6.939780600346784]], "pbc": [true, true, true], "a": 5... | 2.054546 | 2.37564 | [
-0.010673520370321356,
0.047152791526456926,
0.0429455597114512,
-0.06368224911173286,
0.11842971809381803,
-0.0932847519720263,
0.025004370709876027,
-0.10405337151409717,
0.02366505303373509,
-0.030797330031455492,
-0.022074263635973063,
-0.19652022429911056,
0.02406786280723627,
-0.0060... | [
-0.006630214991260215,
0.047794580669197284,
0.04248277679831083,
-0.07544544946503924,
0.11775784966992721,
-0.08621575660989027,
0.02325069106192752,
-0.10708405208464034,
0.02171439324855669,
-0.028764737992046496,
-0.01840971571082415,
-0.20638093953952272,
0.025112498233646936,
0.0029... | 1 | 1 | 0.87264 | 1.402909 | 0.864418 | 1.363736 | mattergen | mattergen_base |
mtgn_3563903_Cu2Br4 | Cu2 Br4 | Cu2 Br4 | C2/m | 12 | -0.00002 | 2025-12-11 19:35:59 | 1,064 | 2.432797 | 2.634989 | 2.762844 | 0.202191 | 0.127855 | 0.330047 | 0.330047 | -15.749302 | 0.375638 | 0.551331 | 0.424038 | -16.668476 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9234968804652652, 0.4589316840775417, -0.6529542179356006], [-0.0965030144954671, 5.889088241516531, -2.3899743235222712], [0.3204362559456804, 0.0981641188404995, 6.767041873101027]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.313339623647354, 0.780252264227098, -0.6389081326414928], [0.3448514753809916, 6.1450398644274795, -2.3495867139356035], [0.4713254001740265, 0.445635378107693, 7.398911152727663]], "pbc": [true, true, true], "a": 4.4... | 0.450335 | 0.551331 | [
-0.07234180208149292,
0.08760940304017478,
-0.09984394683167595,
0.12193406102176123,
-0.13620774894642362,
-0.11187894679350996,
-0.04515763545799078,
-0.14912917762995445,
0.20048373724505356,
-0.02083193770954324,
-0.1327587845953773,
0.009829850377937642,
0.06226961311557172,
0.0054556... | [
-0.08190983483233168,
0.07055677113957316,
-0.10794314054548966,
0.14940818031670153,
-0.12645379276780358,
-0.09388862695300466,
-0.07572166339870028,
-0.14833143128414014,
0.20771302290237992,
-0.024758931520789187,
-0.1253865400454025,
-0.0012229435937911408,
0.06512433422699337,
0.0192... | 6 | 6 | 0.110285 | 0.011361 | 0.162682 | 0.040984 | mattergen | mattergen_base |
mtgn_3519248_Mg1Ag1Br4 | Mg1 Ag1 Br4 | Mg1 Ag1 Br4 | P-1 | 2 | 0.004924 | 2025-12-11 18:36:12 | 1,064 | 2.491991 | 2.83192 | 2.460801 | 0.339929 | 0.371119 | 0.03119 | 0.371119 | -15.859377 | 0.584653 | 1.042243 | 0.662528 | -16.033176 | 0.03956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.923413723667907, 0.0212224059261255, -0.3800213931340865], [-0.0349203366732426, 5.15646384233206, -4.06452288350829], [-0.1929472283329362, 0.2544222994484483, 7.902649186151329]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.032627306722254, 0.011238493378269704, -0.3433926706527426], [-0.11669741992361629, 5.570728630144642, -4.367700693153634], [-0.09981508736894204, 0.03075862676438885, 8.173121465666753]], "pbc": [true, true, true], "... | 0.763141 | 1.042243 | [
-0.03518748936550872,
0.0929733693468151,
-0.04596299175060459,
0.08702444988752338,
-0.08704732461557112,
-0.06999879408572064,
-0.049475899161714985,
-0.18623110868642614,
0.18054491231506908,
-0.06383652522451239,
-0.11376971455415251,
-0.06963887974771117,
0.060711366552418704,
0.03082... | [
-0.03767419551158122,
0.09090820842539009,
-0.052403108795278854,
0.0933766922876584,
-0.07891208383768754,
-0.05841253025852559,
-0.0666627046089313,
-0.20139487131741926,
0.18401353327883577,
-0.061749493250645375,
-0.11149177306782372,
-0.07761454497494148,
0.0656750071806943,
0.0413893... | 6 | 6 | 0.054751 | 0.000643 | 0.050022 | 0.01608 | mattergen | mattergen_base |
mtgn_796716_Y2Co3Ir1 | Y2 Co3 Ir1 | Y6 Co9 Ir3 | R-3m | 166 | -0.000087 | 2025-12-11 18:35:30 | 1,064 | 4.291743 | 4.384418 | 4.397883 | 0.092675 | 0.013465 | 0.106139 | 0.106139 | -44.987887 | 6.288144 | 5.856946 | 5.800894 | -45.343407 | 0.000645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.440738603860377, -0.0212513966844608, -2.4944132669332695], [-1.3784015443671198, 4.110676454922295, -2.488661018819605], [-0.0057653700567485, -0.0151755294562434, 4.999106496843266]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.562417129605699, -0.008345620983754323, -2.540770424663885], [-1.404656309733074, 4.189417330782179, -2.5363568363946154], [-0.0059323306155064336, -0.017194630288726066, 5.092092128180696]], "pbc": [true, true, true]... | 5.981995 | 6.288144 | [
-0.11780930365581878,
0.039844163440085935,
0.02858031594011017,
-0.08498066797175934,
0.12615565602378012,
0.024533444394815956,
0.11829999441138898,
-0.0700001646930253,
0.06546924174122536,
0.07524179725186643,
0.07069057092575155,
0.042644508148703235,
0.1221010995074668,
0.00940721792... | [
-0.12794871704672814,
0.04441333729313777,
0.03879063996370285,
-0.11026352173856879,
0.15653875089792282,
0.0343364178794619,
0.12484040430966292,
-0.0874484499399177,
0.055918255582166794,
0.07703838288577804,
0.0633351124497759,
0.043706867126419024,
0.1396181958858455,
0.00826962232626... | 6 | 6 | 1.569169 | 2.501098 | 1.599532 | 2.231241 | mattergen | mattergen_base |
mtgn_3468508_Sr2O2F2 | Sr2 O2 F2 | Sr4 O4 F4 | C2/m | 12 | 0.000092 | 2025-12-11 18:17:11 | 1,064 | 1.672215 | 1.646664 | 1.71578 | 0.025551 | 0.069117 | 0.043566 | 0.069117 | -34.349858 | 0.001166 | 0.001123 | 0.00134 | -34.645657 | 0.00339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.987198640474861, 0.0020833537340799, -0.4465395842296127], [-2.216025067609478, 3.572848374985896, -0.0095150411285651], [0.0223266438093998, 0.0246921257914088, 6.725462165833814]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.004932082614788, -0.0045520733623667054, -0.44314785972385173], [-2.232049966528312, 3.59912219810994, -0.011277247780092202], [0.032281853836691195, 0.027721758182681373, 6.762629475895574]], "pbc": [true, true, true... | 0.00121 | 0.00134 | [
-0.10885092169026772,
-0.07950877628476317,
0.022564701130077854,
-0.1483499374914182,
0.013327765573702613,
0.07550784763832086,
-0.019738496433697683,
0.04697245521045881,
-0.04001232224683314,
-0.00008821917430695825,
-0.006699430510596839,
-0.12310352029000522,
0.056523919606945396,
-0... | [
-0.11074519968422593,
-0.07696694567565893,
0.021306380006792427,
-0.14533419007210158,
0.013830289891340048,
0.07512962612870532,
-0.020021914218137496,
0.043917364587609566,
-0.038633818495225375,
0.0004142345140476673,
-0.005928976144551074,
-0.12120898213006916,
0.05731747180144973,
-0... | 6 | 6 | 0.085427 | -0.053298 | 0.084077 | -0.055228 | mattergen | mattergen_base |
mtgn_3383265_Rb2H2O2 | Rb2 H2 O2 | Rb2 H2 O2 | P6_3mc | 186 | 0.002758 | 2025-12-11 17:35:17 | 1,064 | 1.617963 | 1.617839 | 1.594365 | 0.000124 | 0.023474 | 0.023597 | 0.023597 | -26.18591 | 0.001761 | 0.001762 | 0.001035 | -26.261852 | 0.012694 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5389914126311846, -0.0030209175694851, 0.0007775391780423], [-2.263896131351824, 3.9346074767457777, 0.0032955568543014], [-0.0040161993575242, -0.0035290273046947, 5.96842231091072]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.475701739590302, 0.002763943583362446, 0.00336662695419786], [-2.2273465370878798, 3.8805858030887648, 0.0044183054180609825], [-0.0007547071438711861, -0.0004085020266791915, 6.407137675425835]], "pbc": [true, true, ... | 0.001519 | 0.001762 | [
0.030583462984455134,
-0.08818042650670839,
0.0580354635385786,
-0.07175811972697337,
0.02329500827170811,
0.004477655356479884,
-0.07773354739376026,
0.008697526073037296,
0.013390338209301564,
0.050778106087998064,
-0.013940897785029953,
-0.10276799184147067,
0.04566855765258334,
-0.0831... | [
0.029101210086109035,
-0.07572645143040484,
0.058273438513978766,
-0.07189848168959258,
0.03437892257978101,
-0.00025611054158295593,
-0.07558451850721877,
0.009781118642297476,
0.013143289977466438,
0.047956456766511696,
-0.01564328680260797,
-0.1000625584534422,
0.0511888289229905,
-0.08... | 6 | 6 | 0.253476 | 0.202287 | 0.264162 | 0.180716 | mattergen | mattergen_base |
mtgn_3469651_Cs2Bi2Sb2 | Cs2 Bi2 Sb2 | Cs4 Bi4 Sb4 | C2/m | 12 | -0.001503 | 2025-12-11 19:32:46 | 1,064 | 3.053479 | 3.317671 | 3.105334 | 0.264192 | 0.212337 | 0.051855 | 0.264192 | -19.267013 | 2.337399 | 1.752781 | 1.057165 | -19.588442 | 0.048332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.908995080645319, 0.0031170440461748, 1.9041619007466055], [1.931718706937218, 6.5764241227275555, 2.3143863109242804], [-0.2864752449867676, -0.305179923864176, 8.026449083075688]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9516295236582675, 0.00028886385757841826, 1.9192979317530532], [1.92598422384063, 6.951627302804855, 2.3832846759597754], [-0.2411504220128836, -0.24067711809826622, 7.967319242584644]], "pbc": [true, true, true], "a"... | 1.715782 | 2.337399 | [
0.07634903794032342,
-0.05365146219381311,
-0.02654077389614393,
-0.011020639728198117,
0.22461376090541,
-0.10019025005964588,
-0.17013368566041756,
-0.06920552983405308,
0.053470738525998575,
-0.15634675550203142,
0.026949637209014592,
-0.1992930970492234,
-0.02745394767081541,
-0.078994... | [
0.07527415930095159,
-0.05301642526600427,
-0.024454721346219854,
-0.013220207494492847,
0.22435635589674788,
-0.10195925161265128,
-0.1675629421327464,
-0.06785215689783267,
0.04989864296272637,
-0.15509979642612534,
0.02735889787827112,
-0.19804699278486357,
-0.024634196300015176,
-0.072... | 1 | 1 | 0.799678 | 1.069757 | 0.786446 | 1.02057 | mattergen | mattergen_base |
mtgn_673006_Cu1Ni2H3 | Cu1 Ni2 H3 | Cu2 Ni4 H6 | Immm | 71 | 0.004854 | 2025-12-11 17:01:06 | 1,064 | 2.948741 | 3.221403 | 3.356899 | 0.272661 | 0.135497 | 0.408158 | 0.408158 | -24.735576 | 2.423051 | 2.901764 | 2.82676 | -25.793051 | 0.017973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4966004084049542, 0.0008061536116619, -0.732325210248969], [-0.4602607386213455, 3.2974831985018334, -1.5449128093722702], [0.032247782961274, 0.1468285597962151, 4.597367232296685]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.54811600413993, -0.0024136127020838063, -0.75928348230036], [-0.46801307960205124, 3.345123562597166, -1.5812564712503403], [-0.0066604844098309204, 0.10944620767658543, 4.63276162920098]], "pbc": [true, true, true], ... | 2.717192 | 2.901764 | [
-0.08544745034930519,
-0.07507121124498234,
0.05124156888747893,
0.11679462063720364,
0.2263712770341981,
-0.05008496212037011,
0.041671191819751006,
-0.17345101602673005,
0.0355835258871779,
0.09450012968772607,
-0.11787470434035867,
-0.026737496462287114,
0.05092967349913816,
-0.05764195... | [
-0.08971450774366944,
-0.07802805451556022,
0.05561604941628575,
0.11604786377426914,
0.24061672246985558,
-0.0437917039344386,
0.04563376602568995,
-0.18475797397732482,
0.028250356946259533,
0.09486566096479739,
-0.1179699105886034,
-0.023854990227957663,
0.055833238087157656,
-0.0624342... | 6 | 6 | 0.624554 | 0.331799 | 0.679841 | 0.320933 | mattergen | mattergen_base |
mtgn_3472723_Sr2As2F2 | Sr2 As2 F2 | Sr4 As4 F4 | Cmcm | 63 | 0.000456 | 2025-12-11 19:28:00 | 1,064 | 2.418923 | 2.324344 | 2.496654 | 0.094579 | 0.17231 | 0.077731 | 0.17231 | -30.123131 | 0.116994 | 0.075333 | 0.105261 | -30.524826 | 0.023456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0584701057953545, -0.0024654348111681, 0.0025548863695793], [0.0028336509820964, 4.155422629313153, -1.3163678261212397], [-0.0038555326709072, 0.0404494683333419, 7.348446583380882]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.133496716518163, -0.0024216124408408053, 0.002408762013942089], [0.0029066241240341645, 4.039054594553645, -1.2792493762441066], [-0.004273374693507407, 0.18673709673020736, 7.606774616151496]], "pbc": [true, true, tr... | 0.099196 | 0.116994 | [
-0.06664201353345252,
0.08615896481317283,
0.025997585906207165,
-0.06128228505792796,
0.0986234347486626,
0.037832624939196736,
-0.009558372051218926,
-0.008523769556719745,
0.022764752652263787,
-0.03900414637322846,
0.10064234093939467,
-0.06596603636633236,
0.1581877769302438,
0.006150... | [
-0.06895602752927657,
0.09056909383058466,
0.02712269586942603,
-0.06115981162817563,
0.10408543999387175,
0.039937267379295954,
-0.016106691994164812,
-0.016876752514620227,
0.01781472820361006,
-0.0398695140937912,
0.1017499135884554,
-0.06789564352083714,
0.16572725006947234,
0.01269319... | 6 | 6 | 0.319437 | 0.084889 | 0.344416 | 0.077935 | mattergen | mattergen_base |
mtgn_1385310_Fe1Au1I4 | Fe1 Au1 I4 | Fe2 Au2 I8 | I222 | 23 | -0.000758 | 2025-12-11 18:09:41 | 1,064 | 1.636093 | 2.324628 | 2.04677 | 0.688534 | 0.277857 | 0.410677 | 0.688534 | -16.763564 | 1.916455 | 1.056406 | 1.464503 | -18.631319 | 0.066071 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.387304335351632, 0.005565606599089, -2.5874279986416586], [-1.0987844680260446, 4.945939971960937, -2.2572669854629224], [0.1279313664484026, 0.2540892837052419, 7.286149720263587]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.042919288922493, 0.008718278954522873, -2.871403605789796], [-1.2218987121312803, 5.457539411740521, -2.4872937338477845], [0.035606628557584154, 0.17983663664408636, 7.860418174050837]], "pbc": [true, true, true], "a... | 1.479121 | 1.916455 | [
0.1320652505145456,
0.1135135809081465,
0.027025089945374406,
-0.09110471127419821,
0.02995519877452398,
-0.13687484930815033,
-0.1479892118768097,
-0.14857270064869424,
0.1383123030250131,
-0.025158994623455472,
0.011099912319406694,
-0.11487346377211886,
0.17113141368162907,
0.0996390551... | [
0.10681063250263197,
0.11564658431150436,
0.02362908178988603,
-0.08160424607934451,
0.025161734862438712,
-0.1288562674712639,
-0.1610434798862269,
-0.16238726293208958,
0.15166361569233824,
-0.03620036595405887,
0.002511656488081096,
-0.13556848079067904,
0.17636456332746833,
0.110958006... | 6 | 6 | 0.110872 | 0.043642 | 0.171199 | 0.104273 | mattergen | mattergen_base |
mtgn_3660737_Al1Ga1Cl4 | Al1 Ga1 Cl4 | Al2 Ga2 Cl8 | I-42m | 121 | 0.000696 | 2025-12-11 18:54:19 | 1,064 | 1.87158 | 1.881864 | 1.882183 | 0.010284 | 0.000319 | 0.010603 | 0.010603 | -21.795389 | 0.003393 | 0.003454 | 0.003453 | -21.838806 | 0.010676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5356581628739665, -0.00526329028506, -3.584139921960692], [-2.290572602047043, 5.02248972499586, -3.5461221241808847], [0.0502964930344346, 0.0794033603317461, 6.146431862870497]], "pbc": [true, true, true], "a": 6.59... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.691477571141076, -0.004895926545831084, -3.6821373514162645], [-2.3545448535693523, 5.165660687290085, -3.64302233908192], [-0.0050501964532522784, -0.006065929828270711, 6.226806745165525]], "pbc": [true, true, true]... | 0.003433 | 0.003454 | [
-0.11507718819589903,
0.1795727252071894,
0.004653026010339473,
-0.02028880478479399,
0.059603200866206185,
0.04110633206006101,
-0.08448722724008645,
-0.06683875895217938,
0.13012894085400384,
-0.005431357938624058,
-0.015170767973142082,
0.006488939827674067,
0.04864083758688986,
-0.0316... | [
-0.11657091896552103,
0.17742797584967937,
0.0036764862014566275,
-0.019857964503815245,
0.06446372612595858,
0.048878024770035146,
-0.09089941777910608,
-0.07265162547181135,
0.1312948328562911,
-0.0026753317506587938,
-0.014275455577145074,
0.002953018010893614,
0.049303850906042244,
-0.... | 6 | 6 | -0.012029 | -0.028335 | -0.018583 | -0.021371 | mattergen | mattergen_base |
mtgn_2935334_Cs2Sb2Pb2 | Cs2 Sb2 Pb2 | Cs4 Sb4 Pb4 | C2/m | 12 | 0.00393 | 2025-12-11 19:13:13 | 1,064 | 4.390835 | 3.718679 | 4.121555 | 0.672155 | 0.402875 | 0.26928 | 0.672155 | -18.994489 | 1.419798 | 0.47252 | 0.438305 | -19.379753 | 0.038602 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.403246540505627, -0.0047392659700092, -1.0441183540380496], [-0.7786913086580111, 5.692614034500254, -3.313248607341144], [0.0130689964378008, 0.0277797728189572, 9.863856137420669]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40411303159878, -0.003675236450961993, -1.0442101470977265], [-0.8268709645307365, 6.2498377453160385, -3.5232130962529915], [0.033044727878406316, -0.30067953333694697, 9.949466218230135]], "pbc": [true, true, true],... | 0.776875 | 1.419798 | [
0.011870014298706988,
-0.06494785412211374,
-0.02911685344286734,
-0.055182734896680574,
0.1109574512393044,
-0.06619774474997722,
-0.12236684292179546,
-0.08823091331191209,
-0.022153442656587502,
-0.15974128968106843,
0.030594178545744338,
-0.1440319943854886,
-0.006231737695116869,
-0.0... | [
0.011315456232230783,
-0.06599601463978838,
-0.027625073241904923,
-0.0590582534481314,
0.10994039605425981,
-0.06584787665490033,
-0.12436253728721929,
-0.08578695595964858,
-0.024962468127409557,
-0.15778385443502493,
0.029153347138148888,
-0.1434212498729965,
-0.004717806714406134,
-0.0... | 1 | 1 | 0.967311 | 0.816579 | 0.943628 | 0.755198 | mattergen | mattergen_base |
mtgn_3545086_Li2Hg3Pd1 | Li2 Hg3 Pd1 | Li2 Hg3 Pd1 | P-3m1 | 164 | -0.000467 | 2025-12-11 17:57:23 | 1,064 | 6.386031 | 6.418655 | 3.330339 | 0.032624 | 3.088315 | 3.055691 | 3.088315 | -11.489288 | 3.518805 | 3.508765 | 4.529223 | -11.900545 | 0.060885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.578558328888278, 0.0013658976177464, 0.002331907918181], [-2.28977056641764, 3.9606022889833845, 0.0008814772776856], [-0.0044991815168948, -0.0042327909534886, 5.696313111844253]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.690478016266536, 0.003148170162164817, 0.002540189105030374], [-2.34423515530225, 4.064307218830851, 0.002932093914485515], [-0.004417834015798404, -0.001271597002156183, 5.771000934841231]], "pbc": [true, true, true]... | 3.852264 | 4.529223 | [
0.14959787955494128,
-0.019084277653139744,
0.027203749183770765,
-0.055927272976282284,
0.03638975974588916,
-0.07873757162068863,
0.051191663766114885,
-0.11476110741350713,
0.06421585749391255,
0.01719930167130937,
-0.0755391200387251,
-0.12001361892340356,
0.008029779769830646,
-0.0025... | [
0.15296509000271366,
-0.01443796809246163,
0.02767672684097944,
-0.06380348776432093,
0.04241211438989253,
-0.07650840487414297,
0.048166623740361125,
-0.12297183809116848,
0.06812772552397293,
0.01749291807186087,
-0.07716310484134535,
-0.11827982546982456,
0.009461334876962088,
-0.001349... | 6 | 6 | 0.764242 | 0.801447 | 0.727421 | 0.78113 | mattergen | mattergen_base |
mtgn_661648_K4Sn2 | K4 Sn2 | K4 Sn2 | P2_1/m | 11 | -0.00332 | 2025-12-11 19:00:34 | 1,064 | 3.551212 | 2.066247 | 2.772014 | 1.484966 | 0.705768 | 0.779198 | 1.484966 | -12.802165 | 1.266061 | 1.712622 | 1.733252 | -13.5072 | 0.046535 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.673783799215166, -0.0049037762154469, 0.0063796087911531], [0.0061580456999892, 6.89193908265899, 1.507504948815574], [-0.0068392242606286, -0.0440516042014883, 9.539235546481805]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.896213659871445, -0.004592234690292335, 0.006788016035293296], [0.007124459207344187, 6.844831703475044, 1.4157522846934802], [-0.006199502072408809, -0.13715343499488514, 9.373389914236661]], "pbc": [true, true, true... | 1.570645 | 1.733252 | [
-0.07080861121011643,
-0.0033899926620994114,
0.07944014800479804,
0.01772773150533156,
0.1298719320362194,
-0.09326106681765506,
0.06190621111948317,
-0.07523891598776107,
0.017397183602322664,
0.034272274712534224,
0.006392787484900973,
-0.20666355227861696,
0.018032715255310746,
-0.0321... | [
-0.0635618256262771,
-0.0006092644834375429,
0.08026836653820581,
0.013680443461083158,
0.12934367365175795,
-0.08889763450671145,
0.06589992585823645,
-0.0813367401508696,
0.01797712875785047,
0.033530287988704575,
0.008008109862448856,
-0.20726731090387238,
0.019930521184197098,
-0.03102... | 6 | 6 | 1.179981 | 1.435145 | 1.130769 | 1.468466 | mattergen | mattergen_base |
mtgn_798841_Cs2Sb2Pd2 | Cs2 Sb2 Pd2 | Cs2 Sb2 Pd2 | P4/nmm | 129 | 0.002556 | 2025-12-11 19:14:21 | 1,064 | 3.233244 | 3.234777 | 3.158206 | 0.001533 | 0.076572 | 0.075039 | 0.076572 | -22.928977 | 0.485457 | 0.485165 | 0.470916 | -23.044291 | 0.026181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786073264495922, 0.0033585116766857, -0.0009647757521351], [-3.36260420886e-05, 4.786306514527605, 0.0005363330908246], [-0.012430916230346, 0.0042618139523987, 8.55622244594611]], "pbc": [true, true, true], "a": 4.78... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.86613372909061, 0.0021866823736340696, 0.0037377636195081634], [-0.0012628585364694207, 4.865784728119731, -0.0006320249764768264], [-0.004068135022244686, 0.0022394341815605862, 8.905123758398824]], "pbc": [true, tru... | 0.480513 | 0.485457 | [
0.0860751555570961,
-0.036404668474368414,
-0.00948618419960407,
0.03726819659018634,
0.1306238784511449,
-0.016268047521437904,
-0.05297612423841661,
-0.029722409757180875,
-0.009144304186301508,
-0.06931804560544215,
0.011434993424947715,
-0.0879316780478774,
-0.025565468827420192,
-0.08... | [
0.08760906026818445,
-0.034670595655718256,
-0.005080976407431326,
0.03553725866201057,
0.13083463181409336,
-0.014987994068108251,
-0.057193555528356636,
-0.03330906266816311,
-0.010693688268866094,
-0.06704027210662782,
0.012102568330804133,
-0.0892724267208076,
-0.022405316834189597,
-0... | 6 | 6 | 0.830331 | 0.186639 | 0.754489 | 0.177332 | mattergen | mattergen_base |
mtgn_3178932_Li2Zn2Sb2 | Li2 Zn2 Sb2 | Li6 Zn6 Sb6 | R3m | 160 | 0.007156 | 2025-12-11 19:08:53 | 1,064 | 4.993137 | 5.070403 | 5.259565 | 0.077266 | 0.189162 | 0.266428 | 0.266428 | -16.243913 | 0.486227 | 0.502179 | 0.879217 | -16.595125 | 0.016392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.28621505161636, 0.0021981697464758, 1.3063138298088293], [1.942672716250606, 3.8207940945476433, 1.304638158356259], [0.0109182436467542, 0.0121958917962879, 7.6417672062312105]], "pbc": [true, true, true], "a": 4.480... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348488642536563, 0.0021487405960757514, 1.3262239549620258], [1.9709931823005926, 3.877360704093307, 1.323968662065332], [0.03726229516306211, 0.02728909564938243, 7.672333278270063]], "pbc": [true, true, true], "a": ... | 0.622541 | 0.879217 | [
-0.0499458017880521,
0.030277335240181617,
-0.008836517216019574,
0.013326566787648703,
0.06959307023702639,
-0.008892173120560868,
-0.01382688298608239,
-0.09478015899638426,
0.059524704559010745,
-0.03813869630987527,
0.0142888279186128,
-0.12626963224257726,
0.06657716468110098,
-0.0027... | [
-0.04897400864485935,
0.029813958641193784,
-0.009972902587995847,
0.00899554320217201,
0.07035854928540114,
-0.004499807719606348,
-0.016556322002027838,
-0.09790380394970204,
0.06064362572450391,
-0.038889390604310556,
0.01421890812966616,
-0.12833621289786654,
0.0675659571311935,
-0.002... | 1 | 1 | 0.197915 | 0.44664 | 0.186572 | 0.445193 | mattergen | mattergen_base |
mtgn_3268334_Li1Zn1Ga2Ni2 | Li1 Zn1 Ga2 Ni2 | Li1 Zn1 Ga2 Ni2 | P-3m1 | 164 | -0.000084 | 2025-12-11 18:28:51 | 1,064 | 3.948515 | 3.947172 | 4.181826 | 0.001343 | 0.234654 | 0.233311 | 0.234654 | -21.923913 | 4.641872 | 4.641171 | 6.003238 | -22.923931 | 0.035299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.117165316814893, -0.0006102851294964, 0.00048776946042], [-2.0580995962031423, 3.5660963295142576, 0.00019668810786], [-0.0004484616421019, -0.0004583002498422, 4.909532263605458]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.155257963166071, -0.0006398216562198337, 0.0001662396275486948], [-2.0771622484267938, 3.5988739447484583, 0.0006492520778903312], [-0.0008530646684986936, -8.61160776354819e-05, 5.064832188837232]], "pbc": [true, tru... | 5.095427 | 6.003238 | [
0.0039227584962026356,
0.11983074020861717,
0.03310718215413255,
-0.055553469955000816,
0.038933570026239796,
0.014411599362978337,
0.010941303558582818,
-0.1445694131765752,
0.1449840335881706,
0.0423278464139357,
0.0018824796099530343,
-0.11432065228330222,
0.03474635495040387,
0.0117848... | [
0.009791352099273874,
0.12212612804400869,
0.03376337202882417,
-0.07322105853089628,
0.0456338371694516,
0.021187580967864595,
0.008591204437919208,
-0.16018462486887905,
0.1473013480948492,
0.03754856648910398,
0.006439058251900613,
-0.12030873602049463,
0.03665924915651499,
0.0141497781... | 6 | 6 | 1.305227 | 0.222334 | 1.335461 | 0.201333 | mattergen | mattergen_base |
mtgn_3371126_H2S2F2 | H2 S2 F2 | H2 S2 F2 | P1 | 1 | 0.014762 | 2025-12-11 18:36:18 | 1,064 | 1.526651 | 1.787416 | 1.645179 | 0.260765 | 0.142237 | 0.118528 | 0.260765 | -24.191355 | 0.007893 | 0.007413 | 0.003769 | -24.502821 | 0.020341 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.007802516852251, -0.0167992280138476, 0.1137088056670728], [-0.0194826765875326, 3.693682023478837, 0.4904828613966897], [-0.2644187272886706, -0.1254511250283104, 7.064161887491321]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.807268061120004, 0.004817993850502411, 0.10151563566833093], [0.002856569795366773, 3.6995385001000662, 0.5048156380105145], [-0.2913973335110057, -0.1481855790717625, 7.543417554030353]], "pbc": [true, true, true], "... | 0.006358 | 0.007893 | [
-0.06678592844874924,
-0.010248388451001997,
-0.01255634734764431,
0.06425938546136632,
-0.03199958472349359,
0.04737366966880241,
-0.06813758665672677,
0.08187486428384687,
0.08239688769420982,
0.10026071441746287,
-0.07086119421945157,
-0.00013539382088032423,
-0.026883099074918478,
-0.0... | [
-0.06495428185523817,
-0.017832654190863047,
-0.012874582086440533,
0.06626118141077116,
-0.02504154883076078,
0.06042804786741867,
-0.05878776795953502,
0.08571472046582586,
0.0884418099710888,
0.09547273798888817,
-0.07261079101102487,
-0.006101888440460025,
-0.030331808738617155,
-0.091... | 6 | 6 | 0.260253 | 0.083766 | 0.268261 | 0.077348 | mattergen | mattergen_base |
mtgn_652054_Tl1Sn2Te3 | Tl1 Sn2 Te3 | Tl2 Sn4 Te6 | Immm | 71 | 0.001301 | 2025-12-11 19:43:14 | 1,064 | 5.723315 | 4.923043 | 5.696198 | 0.800273 | 0.773155 | 0.027117 | 0.800273 | -20.895323 | 0.969761 | 1.140504 | 0.98614 | -21.443796 | 0.010924 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.311780917962182, 0.0160603274052165, -1.2952355593736558], [-0.7403555182025983, 5.709365127816699, -2.541910353484979], [0.0135937072137571, -0.0054497451169729, 7.872224011475774]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.288544304463447, -0.0005941460829853128, -1.288494897367529], [-0.7739701405057607, 5.859208067084179, -2.5785723867336356], [0.060265728972806916, 0.0013661867353500993, 7.987419010623176]], "pbc": [true, true, true]... | 1.032135 | 1.140504 | [
-0.029703353240519967,
0.078996618566469,
-0.014433317867172132,
-0.08580070663583177,
0.11071585930977702,
-0.0001826157132790579,
0.042586673309395216,
-0.11174680209599398,
0.0917749778226149,
-0.09424617594597882,
0.0747830408078974,
-0.14353840465911147,
0.050083523405903274,
0.088622... | [
-0.02580366912825209,
0.08269954773206785,
-0.012271960600123302,
-0.09459020176685783,
0.11239847677446223,
0.0009706472882746731,
0.03836802247861959,
-0.11612872665514007,
0.08912331783493364,
-0.09595517442956426,
0.07448282364502765,
-0.15215765377047105,
0.0549469645625768,
0.0924088... | 1 | 1 | 0.99887 | 2.247887 | 1.079855 | 2.54464 | mattergen | mattergen_base |
mtgn_729385_Cs4O2 | Cs4 O2 | Cs2 O1 | P-3m1 | 164 | 0.000003 | 2025-12-11 18:22:49 | 1,064 | 2.355363 | 2.35368 | 2.339167 | 0.001683 | 0.014513 | 0.016196 | 0.016196 | -19.167606 | 0.030569 | 0.030144 | 0.024539 | -19.281317 | 0.057217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.193830800871605, -0.0014034178210775, -0.0070472476783754], [0.0006625874740274, 7.264138955451041, 0.053162003660849], [-0.0015767591471944, -0.0468434738748333, 6.772060570042033]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.300578850224316, -0.0008976961015070258, -0.0056619987447968706], [0.0017456791708074806, 7.448774052220691, 0.11517728225267296], [9.763167031592903e-05, 0.005506185247193401, 7.726294895372562]], "pbc": [true, true,... | 0.028417 | 0.030569 | [
0.06469385599001248,
-0.17920167656608052,
0.0012381827328409763,
-0.12274012435953315,
-0.04350668337195063,
-0.06279249194610477,
-0.1702066954770092,
-0.012572893179496891,
-0.1491073078409113,
-0.016845212392867414,
-0.01476802898569387,
-0.1096012479850652,
-0.10218530684262277,
-0.15... | [
0.08681623240455916,
-0.171082863934522,
0.0139827420554185,
-0.13978812287570572,
-0.04170904466317757,
-0.04585092114163675,
-0.17644690093375637,
-0.039189203532216464,
-0.1570651922972223,
-0.015855733561669378,
-0.007508697255062422,
-0.10328954474222814,
-0.096217246726645,
-0.140202... | 6 | 0 | 0.09095 | 0.255637 | 0.389051 | 0.279344 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_751273_Cu1O2F3 | Cu1 O2 F3 | Cu1 O2 F3 | P-1 | 2 | 0.001834 | 2025-12-11 17:17:35 | 1,064 | 0.567029 | 1.836472 | 1.888393 | 1.269443 | 0.051921 | 1.321364 | 1.321364 | -23.52211 | 4.952749 | 0.40066 | 0.473948 | -25.002026 | 0.054161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7406027478404615, -0.0600667209966453, -0.3915022921377614], [-0.0876402287195572, 2.711908974431176, -1.2036751075856051], [-0.2413131435927584, -0.282726276729342, 7.896324609286506]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.825885871972792, -0.06333540323752493, -0.39564478410927784], [-0.08728734974480541, 2.7432155505641496, -1.1685995913282794], [-0.1842567247072398, 0.06781548979952896, 8.507696436235387]], "pbc": [true, true, true],... | 1.942452 | 4.952749 | [
-0.07497117960223576,
-0.11925564445479901,
-0.058985332008213515,
0.09056751019366967,
-0.13349472328234865,
0.0351226087737097,
0.00955517218151708,
0.20688784827331932,
0.1017437732843579,
0.08057472736509329,
-0.09547861936844915,
-0.08765265135511119,
-0.1746217847847363,
-0.177743062... | [
-0.05228279641871453,
-0.143688196615282,
-0.06032001216757904,
0.13813400328354652,
-0.14312938094071334,
0.03938703198452854,
-0.004723755784543139,
0.2347347715364849,
0.11422677660236207,
0.10048959814208058,
-0.10244364214456571,
-0.12069019845821542,
-0.18224348105734312,
-0.18890793... | 6 | 6 | 0.381343 | 0.324946 | 0.361616 | 0.360545 | mattergen | mattergen_base |
mtgn_730065_Sr2Ta1N3 | Sr2 Ta1 N3 | Sr4 Ta2 N6 | Amm2 | 38 | 0.005792 | 2025-12-11 20:02:20 | 1,064 | 2.511793 | 2.494229 | 2.579187 | 0.017564 | 0.084958 | 0.067394 | 0.084958 | -46.681394 | 0.010212 | 0.0088 | 0.010352 | -46.877857 | 0.006193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4684799314684267, 0.2805446894295596, -0.2211505580763274], [-0.5713556876085054, 5.151055633155704, -2.483026569801208], [0.3637286817063642, -0.0225406826788886, 5.737221132106795]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4837768702397436, 0.2842428537282838, -0.22607327293333165], [-0.5732765868587953, 5.1981169080043745, -2.5547926656989537], [0.3656681004193952, -0.06388764129918725, 5.817596635584686]], "pbc": [true, true, true], "... | 0.009788 | 0.010352 | [
-0.03747441265374385,
0.007786740524008999,
0.038278787686391064,
-0.07889691214854903,
0.03021596150955842,
-0.15857852301853223,
-0.08306267097380284,
-0.020799496286969175,
-0.004689921933879138,
-0.02350942010869536,
0.008035627736587616,
-0.06159146886316993,
0.10574878405609096,
0.04... | [
-0.041105838893043124,
0.01156662931705779,
0.038315041900655065,
-0.08011169105239208,
0.03643055419162198,
-0.15825392853142553,
-0.08446865465352922,
-0.02433681917509985,
-0.007033781923983871,
-0.024653843227826253,
0.007911939833622407,
-0.059252895917253225,
0.1093694825989473,
0.04... | 6 | 6 | 0.120494 | 0.575789 | 0.130087 | 0.544743 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_608688_Fe1Ag1Br4 | Fe1 Ag1 Br4 | Fe2 Ag2 Br8 | I222 | 23 | -0.000219 | 2025-12-11 17:02:45 | 1,064 | 2.074206 | 1.806735 | 1.671847 | 0.267471 | 0.134887 | 0.402359 | 0.402359 | -18.273348 | 0.230715 | 0.199725 | 0.297276 | -20.689762 | 0.057212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6830702289415145, -0.0034034928195734, -2.7377505561670823], [-1.0991895541435184, 4.570244811710708, -2.292113161223517], [-0.2549428205553913, 0.2945301194137295, 6.731252131762833]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.81950371970863, -0.004549991575336517, -2.8046544771190507], [-1.3315019322173698, 5.5558303324506, -2.7747885035219193], [-0.02959482306176931, 0.04028383296512308, 7.376546527883509]], "pbc": [true, true, true], "a"... | 0.242572 | 0.297276 | [
-0.0245013802708187,
0.12357720605350529,
-0.04352362648628117,
0.11486452053835754,
-0.05242527351502379,
-0.0860504437385272,
0.042967755753779195,
-0.10735199978780201,
0.19037636882507905,
-0.010279198244497969,
-0.1228101704939315,
-0.05365057231155024,
-0.014214833272220201,
0.030667... | [
-0.04046696837395981,
0.11102542063623044,
-0.0511827476539985,
0.12904602654206096,
-0.04287191538427498,
-0.06152206977423682,
0.024291122573432078,
-0.11625874558980465,
0.196884086317109,
0.0007203157829370135,
-0.12014674695042359,
-0.07388205840860344,
-0.013592005101293506,
0.047692... | 6 | 6 | 0.012348 | -0.000636 | 0.048957 | 0.080322 | mattergen | mattergen_base |
mtgn_3424916_Ce2Ni1As2H1 | Ce2 Ni1 As2 H1 | Ce2 Ni1 As2 H1 | P3m1 | 156 | 0.010286 | 2025-12-11 19:32:08 | 1,064 | 4.77839 | 4.778518 | 4.311282 | 0.000128 | 0.467236 | 0.467108 | 0.467236 | -36.011849 | 2.442747 | 2.442567 | 2.508337 | -36.27774 | 0.00823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.052840623160582, 0.0002135220540619, 0.0002666405911009], [-2.026760240456077, 3.509929927186002, -0.0011444959649339], [-0.0009984442630199, 0.0021542027591192, 7.729185826920186]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098598074746652, 0.0006468301112770126, 0.0004022712024975377], [-2.0492696483072974, 3.5493675146552914, -0.0012477842613012099], [-0.0007621574189005716, 0.0021499130883788106, 7.906190211711046]], "pbc": [true, tru... | 2.46455 | 2.508337 | [
-0.12861007645254466,
-0.033143553764028784,
0.06383466663425665,
0.129379170623475,
0.10902702542643843,
0.029355594177269535,
0.019058658801446925,
0.0031323880621707545,
0.11448133982098489,
0.06531816880484882,
0.051430226959095854,
-0.09719478075873599,
0.08026905778088643,
0.07456157... | [
-0.13001397869166026,
-0.037596120097072756,
0.06756805761668229,
0.12505673727228725,
0.11103410182173216,
0.031217507908209957,
0.013376828527805354,
-0.004860667238723432,
0.11629205691143983,
0.06109501120030394,
0.048552571233445106,
-0.10413019423940745,
0.08559276090102648,
0.079803... | 6 | 6 | 0.317206 | 0.472486 | 0.316564 | 0.474647 | mattergen | mattergen_base |
mtgn_3434330_Li1Y1Sc2Pt2 | Li1 Y1 Sc2 Pt2 | Li1 Y1 Sc2 Pt2 | P-3m1 | 164 | -0.000135 | 2025-12-11 18:51:47 | 1,064 | 3.680927 | 3.681911 | 4.228923 | 0.000984 | 0.547012 | 0.547996 | 0.547996 | -38.437843 | 3.051921 | 3.051093 | 2.93421 | -38.61483 | 0.005433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.584539099741387, 1.25275498527e-05, 0.001743622617805], [-2.2921625143526887, 3.9708140125223483, 0.0002540746794263], [-0.0021965404476919, -0.0018627730891415, 6.198108417690094]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.641698157824607, 0.00010279353766566433, 0.0015527657233879353], [-2.320662756807275, 4.020289013260429, 0.00046766493579551135], [-0.002576152625747411, -0.001774512823951623, 6.446923335100886]], "pbc": [true, true,... | 3.012408 | 3.051921 | [
0.0057513396447322895,
0.0003879290594217266,
0.06897098143392962,
-0.001178374765794003,
-0.04819003016465142,
0.013161153427120436,
0.09053068861313719,
-0.09030905498855929,
0.014589277691132538,
-0.0016699317144927932,
0.06359452793742366,
-0.01906121909337805,
0.10188530380583842,
-0.... | [
0.0025367108263744894,
0.008462544050518278,
0.06768646520789202,
-0.01616448969096564,
-0.048355856269538665,
0.0191583398564527,
0.09245012624264919,
-0.0964690571929012,
0.0131025223862283,
-0.008996524831596213,
0.0662187137586266,
-0.02305525280146393,
0.11304830332834463,
0.001589039... | 6 | 6 | 0.736819 | 3.291337 | 0.514632 | 3.074518 | mattergen | mattergen_base |
mtgn_666360_Cu2S2Cl2 | Cu2 S2 Cl2 | Cu4 S4 Cl4 | C2/m | 12 | 0.002864 | 2025-12-11 17:04:04 | 1,064 | 2.449123 | 2.809383 | 3.293188 | 0.36026 | 0.483805 | 0.844065 | 0.844065 | -21.309015 | 0.571143 | 1.767861 | 2.664637 | -21.977537 | 0.032453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2785776429855984, -0.001153554006901, -0.8517790449272812], [-0.4062008523344464, 5.5319019666510565, -1.5546478990872532], [-0.0756890724953269, 0.1564634526898571, 6.419438276468861]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.256194436298279, 0.0023271738888278122, -0.8487712201349372], [-0.5046176655098489, 6.340460735830315, -1.9608195852110966], [0.0017569419537893996, -0.19861568389085119, 6.691810114636092]], "pbc": [true, true, true]... | 1.66788 | 2.664637 | [
-0.11845020869959422,
0.12287782405095339,
-0.07040741275192945,
0.09945449962109469,
-0.05582513973955198,
-0.03998080362652171,
-0.13735754941374276,
-0.034307090982425424,
0.10920264437632476,
-0.00240088086022573,
-0.05157708669192509,
0.002611290141824934,
0.027647814105957253,
-0.013... | [
-0.1258676971455992,
0.11784100407690645,
-0.06466054620448042,
0.11714083422769983,
-0.045092935696226154,
-0.021751109090318913,
-0.15399797607917748,
-0.04345592106525572,
0.1170500618280229,
-0.006087475735198129,
-0.05010106079367588,
-0.007720590737188939,
0.037253027314002714,
-0.01... | 6 | 6 | 0.265677 | 0.084974 | 0.342071 | 0.131419 | mattergen | mattergen_base |
mtgn_3549245_Cs2Sn2As2 | Cs2 Sn2 As2 | Cs4 Sn4 As4 | C2/m | 12 | -0.000619 | 2025-12-11 20:00:39 | 1,064 | 3.452252 | 3.213769 | 3.012071 | 0.238482 | 0.201698 | 0.44018 | 0.44018 | -21.017054 | 0.399551 | 0.242923 | 0.392902 | -21.605089 | 0.054796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003998411070238, -0.0052602192438217, -1.142588311416802], [-2.8174028470668246, 7.233909770286151, -2.325848238990538], [0.03263876081501, -0.1376166249916553, 7.701928698264564]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0620451219190565, -0.006670113389579844, -1.1598345208412004], [-2.754164498673854, 7.064455581671502, -1.9860298825542542], [0.034975726924524025, 0.2482572741036649, 7.822336088979214]], "pbc": [true, true, true], "... | 0.345126 | 0.399551 | [
0.015673805791005916,
0.09176148671570167,
-0.02991013448046709,
-0.05668815704702238,
0.11650510408311254,
-0.012552966453890646,
-0.05286665499067914,
-0.04253812940541037,
-0.007700566139535778,
-0.034574789211931536,
0.04967500894640925,
-0.1281588537578769,
0.02280095992684807,
0.0022... | [
0.011591164527232066,
0.09213300825403221,
-0.02682288640315075,
-0.057989638565482164,
0.11579051998219379,
-0.01721807393181536,
-0.051471877071324924,
-0.03839794164459743,
-0.007353255574286899,
-0.0325051509429532,
0.05063344416584791,
-0.12776344012515228,
0.021695475354985675,
0.004... | 6 | 1 | 0.820947 | 0.592382 | 0.818957 | 0.631134 | mattergen | mattergen_base |
mtgn_1277080_Li2Sb1Pt3 | Li2 Sb1 Pt3 | Li4 Sb2 Pt6 | C2/m | 12 | -0.001059 | 2025-12-11 19:32:23 | 1,064 | 5.207893 | 4.911701 | 4.866314 | 0.296192 | 0.045387 | 0.341579 | 0.341579 | -29.64875 | 2.765782 | 2.419671 | 2.402835 | -29.48592 | 0.004486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.056762845452529, 0.0114212281316779, -0.0090679757997876], [-2.0141839056954502, 4.015115287861135, -1.0324451035411963], [-0.0124643950944362, -0.0291605842858914, 5.382954236726339]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.102456548470774, -0.00018458419740814428, 0.0001243402550138849], [-2.0510056637199465, 4.10299782082624, -1.0470580930013], [-0.00013226172110234429, -0.017083742625443467, 5.48409551596991]], "pbc": [true, true, tru... | 2.529429 | 2.765782 | [
0.14515282979322133,
0.137515551947347,
0.009016464706846458,
-0.0039904613283285794,
0.07738967772621386,
0.005280063686286207,
-0.02857829819308263,
-0.14930733489841955,
0.08269788073234259,
-0.05139959199644071,
-0.0044770551714596735,
-0.0841816422130755,
0.09592108603090355,
0.061131... | [
0.14831921217294733,
0.14426077294750173,
0.007572490191835833,
-0.010779229583352373,
0.08699221743202179,
0.01413883648175869,
-0.03206800422947818,
-0.1629236424365412,
0.08321458851683029,
-0.05435234134503023,
-0.003322557123785932,
-0.08544513370006014,
0.10689672114302821,
0.0592094... | 6 | 6 | 2.15882 | 4.068864 | 2.068727 | 3.939734 | mattergen | mattergen_base |
mtgn_2848407_Mg2Ti1Pt3 | Mg2 Ti1 Pt3 | Mg2 Ti1 Pt3 | P4/mmm | 123 | 0 | 2025-12-11 18:05:11 | 1,064 | 4.7289 | 4.72973 | 5.842806 | 0.00083 | 1.113075 | 1.113906 | 1.113906 | -34.187614 | 3.2193 | 3.219697 | 4.036357 | -34.596142 | 0.008518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8968909383329686, 9.75471941296e-05, 8.4698757938e-05], [-0.0001871553325233, 2.8970210869675173, 0.0004328348910232], [-0.0004086914212504, -0.0013471673580907, 10.795876465747366]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9446858156652973, 0.00013420211026770075, 9.821805717862016e-05], [-0.00015518235313636373, 2.9446042659688176, 0.00038475117228309037], [-0.0003718087400847715, -0.0015834625592179871, 11.03266652043958]], "pbc": [tr... | 3.491785 | 4.036357 | [
0.12335688159411613,
0.0936045991358837,
-0.013098300127062553,
-0.057832625540878396,
0.04930454958186239,
0.02180527663916243,
0.0334050467451225,
-0.1664607423548829,
0.09382382607429392,
-0.03995026284967796,
0.0737533755422871,
0.0030857501421867237,
0.06195291936954659,
0.02621772929... | [
0.12514634038179073,
0.10025479280912793,
-0.01685969584734238,
-0.06744559208151295,
0.06451886270740008,
0.030510088520017426,
0.032796180395361384,
-0.18279845054732083,
0.09812707378324019,
-0.045020181054582144,
0.07660076781605031,
0.0029790600537519737,
0.0700749555745593,
0.0217830... | 6 | 6 | 1.728073 | 2.821797 | 1.623967 | 2.665267 | mattergen | mattergen_base |
mtgn_758387_Ba2Ni2N2 | Ba2 Ni2 N2 | Ba2 Ni2 N2 | P6_3/mmc | 194 | -0.010992 | 2025-12-11 19:20:17 | 1,064 | 2.58973 | 2.593354 | 2.626023 | 0.003624 | 0.03267 | 0.036294 | 0.036294 | -34.131325 | 0.190001 | 0.188636 | 0.972573 | -35.267193 | 0.001024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.865281323305784, -0.0069113423609407, -0.0007653437597406], [-2.4258140764744303, 4.216393911202367, -0.0053279448937401], [0.0008629172591388, 0.0072673985876442, 6.988488084755113]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.898751612041791, -0.006452897005018741, -0.0009058718076575783], [-2.4420639892901894, 4.245304383085768, -0.006490185169031849], [0.0006677137770895123, 0.005299302234047885, 7.007219133979399]], "pbc": [true, true, ... | 0.450403 | 0.972573 | [
-0.005794033155478416,
-0.016838710287009083,
0.14078630144327242,
0.022503203792687592,
0.04166498328800069,
-0.10399777907371198,
0.06975712394166185,
-0.07505243533717959,
0.036880728568071945,
0.005721442394793326,
-0.06668044347620163,
-0.11068917143810421,
-0.019533047477288807,
0.03... | [
-0.005254282073738366,
-0.01519416615958849,
0.14288925545919665,
0.01945115913498051,
0.041792995803048516,
-0.10301419258128412,
0.06804228216525315,
-0.0775252255007008,
0.03591006035750327,
0.004823829956940963,
-0.06603850314583426,
-0.11191574726801672,
-0.018497608829326464,
0.03845... | 6 | 6 | 0.409199 | 0.779652 | 0.412366 | 0.752152 | mattergen | mattergen_base |
mtgn_3402722_Sb4Ir1Pt1 | Sb4 Ir1 Pt1 | Sb4 Ir1 Pt1 | P2/m | 10 | 0.000376 | 2025-12-11 18:35:14 | 1,064 | 4.61731 | 4.169903 | 5.277989 | 0.447407 | 1.108086 | 0.660679 | 1.108086 | -33.975257 | 1.265445 | 1.643348 | 1.519234 | -33.802368 | 0.010139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.394629920740627, 0.0001333457901529, 2.0903057079362717], [0.0001540383449145, 5.3034032958053565, 0.0032346132428469], [-0.0424264470530461, 0.0113098984941701, 7.668782706023269]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.465176855554075, -0.0004928641121718329, 2.1343595482951927], [0.006140537900134333, 5.387014757867234, -0.008007926531815679], [0.04323981307982165, -0.004615569775376665, 7.689839922487288]], "pbc": [true, true, tru... | 1.476009 | 1.643348 | [
0.1308497628902436,
0.1549911340058341,
-0.03616226553783941,
0.02757526236521687,
0.23565912090279825,
0.017519319818625305,
0.055848925984411456,
-0.05470147416224544,
0.11394966382066785,
-0.17858886373533842,
0.018157559907217773,
-0.1455889841971136,
0.10666967972774928,
0.06844367116... | [
0.13830056586146552,
0.15713545630713366,
-0.035117382029478277,
0.017576565894050652,
0.24469597454636724,
0.023860060792153515,
0.057030261282025894,
-0.06184722890275384,
0.11420045891285573,
-0.1827289582097221,
0.017474142048399543,
-0.15501680026637274,
0.11445178548493029,
0.0722376... | 6 | 6 | 2.242582 | 1.937909 | 2.244124 | 1.950107 | mattergen | mattergen_base |
mtgn_1290553_Cs1Re1O4 | Cs1 Re1 O4 | Cs2 Re2 O8 | I-42m | 121 | 0.004054 | 2025-12-11 17:49:48 | 1,064 | 1.826585 | 1.830577 | 1.832761 | 0.003992 | 0.002184 | 0.006176 | 0.006176 | -44.273483 | 0.00334 | 0.00336 | 0.003383 | -44.427914 | 0.005565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.304498586672966, 0.0069609769642125, -3.222390328489371], [-1.9576760957247812, 4.91685962795195, -3.2183002357203794], [-0.045108833469365, -0.0503908956923969, 5.915638389777685]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.384028341989311, 0.008900556610378816, -3.271221918090109], [-1.9865940076953315, 4.9909167685946345, -3.2691542902574175], [-0.059481008625435455, -0.07389676190034974, 5.982718433276338]], "pbc": [true, true, true],... | 0.003361 | 0.003383 | [
-0.07307526865020934,
-0.0011352367449879858,
-0.029908526212442003,
-0.10340419327911761,
-0.08278618216859841,
0.008231525307270837,
-0.061147641576606716,
0.06442782855209707,
-0.06799318699769553,
0.03634042419295586,
-0.01807188565881363,
-0.1278697210180063,
-0.045493604125851884,
-0... | [
-0.07411548214845944,
-0.0014862022328591014,
-0.031039062796113112,
-0.10148743369560133,
-0.08426165444950721,
0.010733426921038411,
-0.06242804509786574,
0.06465101926634835,
-0.06851459875634315,
0.03713519937757693,
-0.0173415936103756,
-0.12670847848716404,
-0.04717276754926189,
-0.0... | 6 | 6 | 0.349512 | 0.084726 | 0.346557 | 0.080679 | mattergen | mattergen_base |
mtgn_1067827_Cr2S2I2 | Cr2 S2 I2 | Cr2 S2 I2 | P2_1/m | 11 | 0.007239 | 2025-12-11 20:08:55 | 1,064 | 4.560703 | 3.804552 | 2.963972 | 0.756151 | 0.84058 | 1.596731 | 1.596731 | -32.444489 | 1.217543 | 1.04442 | 0.672999 | -33.804485 | 0.113028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.410847811045119, -0.0024681416484695, 0.0124051885579399], [0.0128722029805919, 5.925962901086327, -0.6222947639719426], [0.0197259751353285, 0.2757686742227324, 6.518228194227129]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6984287117390524, -0.005614732891974358, 0.006094175644777039], [0.011317115878239433, 6.482566649431042, -0.9612447535750898], [0.005950092889861541, -0.006953029607985392, 7.1867261036827745]], "pbc": [true, true, t... | 0.978321 | 1.217543 | [
0.05488717053090906,
0.1470276645823824,
-0.021113108975496373,
-0.029030365476794207,
0.06873031838782916,
-0.1092509793287818,
-0.14382525760644116,
-0.10152004561623944,
0.10504667760654224,
-0.08170436921190934,
0.010668075241859832,
-0.10233552421323795,
0.16116472589193429,
0.0368896... | [
0.04530671870683684,
0.1372328356458497,
-0.020555343417586736,
-0.049005732975350685,
0.06933337683047149,
-0.09089300359312576,
-0.1511235998360609,
-0.1331299216118821,
0.11267151490120471,
-0.07752218799341355,
0.03023505448566236,
-0.08823815579464643,
0.2133335645233392,
0.0339664689... | 6 | 6 | 0.203208 | 0.16338 | 0.491657 | 0.23192 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3167241_Ba1Na1Mg2Sb2 | Ba1 Na1 Mg2 Sb2 | Ba1 Na1 Mg2 Sb2 | P-3m1 | 164 | null | 2025-12-11 20:00:45 | 1,064 | 3.275759 | 3.266249 | 3.710941 | 0.00951 | 0.444692 | 0.435182 | 0.444692 | -18.129624 | 0.899166 | 0.92395 | 0.501881 | -18.25971 | 0.016842 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0305775147996625, -0.0109206764172463, 0.0034316478762583], [-2.5120504439472495, 4.367438377867313, -0.0047702657228275], [-0.0021121848834618, 0.0086842851312548, 7.794752021174582]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073585687984251, -0.008106477323842226, 0.0027530751592722866], [-2.5310146782496887, 4.399433012966689, -0.004799349713120727], [-0.0033717973728771143, 0.00833776823508176, 8.115720700660363]], "pbc": [true, true, t... | 0.774999 | 0.92395 | [
-0.07129768138109276,
-0.05528400238070597,
0.1002586811428904,
0.014022515257514204,
0.07918610253012366,
-0.019998703035724614,
0.057135964562296304,
-0.058705041649415535,
0.0042946017971591715,
-0.06039642444697053,
0.02911699147653195,
-0.10574224991894106,
0.054287871538709155,
-0.00... | [
-0.06824181838980622,
-0.05523458130992457,
0.10217636559632888,
0.008183743612584901,
0.07992803356852836,
-0.016379227459328797,
0.05238923281502545,
-0.06073435485641282,
0.0044437969334525556,
-0.06127598726775069,
0.02795231690375159,
-0.11049805240586881,
0.060295338978873105,
0.0019... | 1 | 1 | 0.141205 | 0.154413 | 0.119202 | 0.108195 | mattergen | mattergen_base |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.