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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_1316018_Ga4Co2 | Ga4 Co2 | Ga2 Co1 | P4/mmm | 123 | -0.000001 | 2025-12-11 07:57:00 | 1,064 | 3.482464 | 3.004471 | 3.340475 | 0.477992 | 0.336003 | 0.141989 | 0.477992 | -27.465607 | 2.391726 | 2.397926 | 2.36896 | -27.984636 | 0.000233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.642695522630622, -0.0180329577830035, -1.4414796066877944], [-2.5190243412197906, 3.8997562784768784, -1.4432305950864455], [0.0076165562172931, 0.0153199692552399, 4.860714129343247]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.686038492570251, 0.004819872870956371, -1.4669371600915455], [-2.5231332187809206, 3.949520833140704, -1.4686627755763813], [-0.0038575670671489367, -0.0055870122259660355, 4.909381995873217]], "pbc": [true, true, tru... | 2.386204 | 2.397926 | [
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-0.0138325889... | 6 | 6 | 0.825448 | 0.359025 | 0.850767 | 0.331042 | mattergen | mattergen_base |
mtgn_3459307_Ce1Ni3Ir2 | Ce1 Ni3 Ir2 | Ce2 Ni6 Ir4 | Cmmm | 65 | 0.000006 | 2025-12-11 08:10:33 | 1,064 | 5.080842 | 6.380116 | 6.307619 | 1.299275 | 0.072498 | 1.226777 | 1.299275 | -42.605374 | 5.926302 | 5.058575 | 5.373058 | -43.463875 | 0.006772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9939870516954494, 0.0022212460519338, -0.0003798986120981], [-0.0027196395837965, 4.428459871564494, -2.2838654695850473], [0.0004905262367963, 0.0059499205817734, 4.982825653046098]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0831190763341025, 0.0021036073483590672, -0.000260463826820288], [-0.0026470027102220906, 4.469831851419869, -2.3641607862285032], [0.0003498474162728152, -0.04332587728425183, 5.05595529519412]], "pbc": [true, true, ... | 5.452645 | 5.926302 | [
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0.03... | [
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0.042... | 6 | 6 | 1.298036 | 1.444412 | 1.348772 | 1.292268 | mattergen | mattergen_base |
mtgn_3149582_Cs1In1Sb2Pb1 | Cs1 In1 Sb2 Pb1 | Cs2 In2 Sb4 Pb2 | I-4m2 | 119 | 0.004527 | 2025-12-11 07:49:06 | 1,064 | 3.905733 | 3.875657 | 2.931099 | 0.030075 | 0.944558 | 0.974634 | 0.974634 | -16.370629 | 1.252377 | 1.193449 | 1.013579 | -16.727533 | 0.005927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.841880914591096, 0.0011247347951898, -1.7652052511091014], [-0.6382450931682595, 4.788742660750791, -1.752029683255264], [0.2821830904151387, 0.3191154157322613, 8.30536920053123]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.831646941767414, 0.0006416399851523546, -1.7602449529556645], [-0.6377837748194816, 4.777150880241166, -1.7482728579477052], [0.30843469016064023, 0.3468858403128118, 8.355898276910937]], "pbc": [true, true, true], "a... | 1.153135 | 1.252377 | [
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-0.064... | 1 | 1 | 1.447353 | 1.039266 | 1.387755 | 1.043827 | mattergen | mattergen_base |
mtgn_3429116_Ce2Bi1I2 | Ce2 Bi1 I2 | Ce2 Bi1 I2 | P-3m1 | 164 | -0.000046 | 2025-12-11 08:01:17 | 1,064 | 1.92274 | 1.922948 | 2.922598 | 0.000208 | 0.99965 | 0.999857 | 0.999857 | -23.925454 | 2.869134 | 2.8695 | 0.263208 | -24.272236 | 0.03417 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.44601976119299, 0.0033796357097879, 0.0018561175932727], [-2.223909466474533, 3.8483783653042622, 0.0013926249122145], [-0.0045877899279251, -0.0020114469690258, 10.946553784401768]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.538034782372974, 0.0024382011680790985, 0.0011619007720106334], [-2.2708120472108115, 3.9301727442621934, 0.0017934872502237186], [-0.00667164841934018, -0.002445038224677535, 11.58604516902973]], "pbc": [true, true, ... | 2.000614 | 2.8695 | [
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0.020... | [
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0.0248190274... | 6 | 6 | 0.261532 | 1.03781 | 0.249442 | 1.16452 | mattergen | mattergen_base |
mtgn_2870364_Na1Sn1F3 | Na1 Sn1 F3 | Na3 Sn3 F9 | R3m | 160 | 0.004321 | 2025-12-11 08:16:10 | 1,064 | 1.663012 | 1.662861 | 1.66241 | 0.00015 | 0.000451 | 0.000601 | 0.000601 | -23.090505 | 0.002766 | 0.002796 | 0.002767 | -23.307371 | 0.010141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.467261308388194, 0.0261960106736728, 0.0485767061606086], [0.0455223214198836, 4.476493293765396, 0.0595038871901528], [0.0236695003440868, 0.0139661092144642, 4.478901566059469]], "pbc": [true, true, true], "a": 4.46... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.562525530990079, 0.03265795157735157, 0.05306050770606201], [0.05229658552072445, 4.581915037658657, 0.0676898995416673], [0.027461983541797904, 0.02106001030220448, 4.586009454374655]], "pbc": [true, true, true], "a"... | 0.002777 | 0.002796 | [
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-0.1... | 9 | 0 | 0.027973 | -0.003536 | 0.172 | 0.013624 | mattergen | mattergen_base |
mtgn_642302_Ta2Cu2Ge2 | Ta2 Cu2 Ge2 | Ta2 Cu2 Ge2 | P4/nmm | 129 | -0.003536 | 2025-12-11 07:54:04 | 1,064 | 3.883251 | 3.519421 | 2.715982 | 0.36383 | 0.803439 | 1.167269 | 1.167269 | -41.108841 | 6.381264 | 7.486302 | 5.526713 | -42.24968 | 0.00288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5700791728371666, 0.0002700909506317, 0.000261282526656], [-0.0002536160909076, 3.569217322061942, 0.0007169674847617], [-0.0004961635351249, 0.0010252294800101, 6.799005104648389]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6187583226770705, 0.00026530837770770074, 0.00011739680483928785], [-0.00026557529386599116, 3.6186099655484005, 9.593342132593609e-05], [-0.0007812588843014137, -0.0001562825789057098, 6.848923964614471]], "pbc": [tr... | 6.46476 | 7.486302 | [
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0.06... | [
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0.0623... | 6 | 6 | 0.364108 | 1.387589 | 0.389487 | 1.246022 | mattergen | mattergen_base |
mtgn_3239211_Cs1As2Ru1Rh1 | Cs1 As2 Ru1 Rh1 | Cs2 As4 Ru2 Rh2 | I-4m2 | 119 | 0.000006 | 2025-12-11 07:46:47 | 1,064 | 4.593704 | 4.579085 | 3.655279 | 0.014619 | 0.923806 | 0.938425 | 0.938425 | -29.444438 | 0.853124 | 0.87916 | 0.601555 | -29.427769 | 0.004787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9106895098021477, -0.0006967851668136, -1.0315801114333787], [-0.270666612606306, 3.9048134295896033, -1.0313971574810494], [0.0029330698120928, 0.0007177221170102, 7.938141233526944]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.961783868089951, -0.0009658551617781373, -1.0460179507487422], [-0.2744322887760932, 3.9527057410991313, -1.0457152005011463], [-0.003229853007084929, -0.0056812668487503494, 8.025774546547554]], "pbc": [true, true, t... | 0.777946 | 0.87916 | [
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-0.0052870... | 6 | 6 | 1.017229 | 0.126661 | 0.968883 | 0.126268 | mattergen | mattergen_base |
mtgn_571742_Li1Ge2Te3 | Li1 Ge2 Te3 | Li1 Ge2 Te3 | P-3m1 | 164 | 0.003659 | 2025-12-11 08:22:41 | 1,064 | 4.682977 | 4.65001 | 4.156669 | 0.032967 | 0.493341 | 0.526308 | 0.526308 | -21.976446 | 1.737634 | 1.760082 | 0.650076 | -22.24143 | 0.034381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.145894358051844, 0.001267447171258, 0.0034704173690053], [-2.0757713970482587, 3.586099991215774, -0.0257657725031263], [0.003180640194874, 0.0650581004779523, 10.198397536681203]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.179890536658028, 0.0023852157181418025, 0.0026948441932005086], [-2.091840378551024, 3.6399478250075017, -0.04829560263679546], [0.0013318980516544968, 0.001602369874101352, 10.35814770504101]], "pbc": [true, true, tr... | 1.382597 | 1.760082 | [
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0.097396196... | 1 | 1 | 1.315785 | 1.778013 | 1.522947 | 1.924115 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3594698_P1Pt3Pb1 | P1 Pt3 Pb1 | P1 Pt3 Pb1 | P4mm | 99 | 0.000035 | 2025-12-11 11:15:57 | 1,064 | 5.208365 | 5.193382 | 5.937998 | 0.014983 | 0.744616 | 0.729633 | 0.744616 | -29.073687 | 1.740047 | 1.741842 | 1.448039 | -29.2034 | 0.014351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.988032188413818, -0.0015763116905061, 0.0007920774650857], [0.0015258065633917, 3.9864358290361657, 0.0021492651278444], [-0.0017235984764848, -0.002634404649603, 5.665301200921548]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058121814977417, -0.0015761790074410027, 0.0009484729761507538], [0.0015809797578627595, 4.058217911271001, 0.0019622782249363734], [-0.0015374665331227368, -0.0029661603788096267, 5.685353189780836]], "pbc": [true, t... | 1.643309 | 1.741842 | [
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0.078695... | 6 | 6 | 1.68227 | 1.832717 | 1.593326 | 1.733024 | mattergen | mattergen_base |
mtgn_2939969_Li1Mg2Cd2Hg1 | Li1 Mg2 Cd2 Hg1 | Li1 Mg2 Cd2 Hg1 | P-3m1 | 164 | -0.000859 | 2025-12-11 10:25:17 | 1,064 | 4.854236 | 4.858127 | 6.344705 | 0.003891 | 1.486577 | 1.490469 | 1.490469 | -7.830718 | 9.177974 | 9.176808 | 6.612199 | -8.440923 | 0.007604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7780678067876625, 0.0004859873155302, -0.0006329213014682], [-2.390271745456083, 4.136912026831825, 0.0002770699563459], [0.0018100874310002, -0.0001483601943174, 5.9415869886906885]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.882447263171383, 0.0009421338473040116, -0.0014377293622139067], [-2.442102828615502, 4.227809583732374, 0.0007006407758607026], [0.0008635712017073803, -0.00012008605172357569, 6.060663584012737]], "pbc": [true, true... | 8.322327 | 9.177974 | [
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-0... | 6 | 6 | 0.777135 | 0.773637 | 0.730635 | 0.697765 | mattergen | mattergen_base |
mtgn_2858174_Ba1Mn1Ni1As2 | Ba1 Mn1 Ni1 As2 | Ba2 Mn2 Ni2 As4 | I-4m2 | 119 | null | 2025-12-11 12:44:54 | 1,064 | 3.780729 | 3.791372 | 3.551572 | 0.010643 | 0.239799 | 0.229157 | 0.239799 | -28.640413 | 2.604709 | 2.600365 | 1.830401 | -29.277033 | 0.005851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.727148120990979, -0.0008207376952128, -1.1479906519371956], [-0.3523906203662189, 3.7101119302831744, -1.1481989866472515], [0.1278172675994592, 0.1420541538305266, 7.039178051772126]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.862858665112787, -0.0009427018575082193, -1.189190113309151], [-0.36532707984102714, 3.842668258896934, -1.189448777910184], [0.06346605939291872, 0.07117922731570418, 7.06795251615073]], "pbc": [true, true, true], "a... | 2.345158 | 2.604709 | [
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0.086268... | 6 | 6 | 0.32074 | 0.470993 | 0.294349 | 0.473723 | mattergen | mattergen_base |
mtgn_3554860_Cs2Br2 | Cs2 Br2 | Cs2 Br2 | Pmmn | 59 | 0.000292 | 2025-12-11 09:41:23 | 1,064 | 1.664183 | 1.664513 | 1.664153 | 0.00033 | 0.000361 | 0.00003 | 0.000361 | -12.209921 | 0.001953 | 0.001953 | 0.001953 | -12.189384 | 0.073874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.642257189636111, 0.0031187709082653, -2.450821917393293], [-0.0046415874710988, 5.2703860645757015, 0.0007707446645403], [-1.16883269192214, -0.0003847095772938, 9.026323578382401]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37994067729821, 0.003473767579206788, -2.3109783995393918], [-0.004405775424711962, 5.4742838417543656, 0.0003020439846895282], [-0.9605274808015573, -0.0011405805833091549, 8.780193701874587]], "pbc": [true, true, tr... | 0.001953 | 0.001953 | [
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mtgn_766902_Fe1H2O2 | Fe1 H2 O2 | Fe3 H6 O6 | R-3m | 166 | 0.027346 | 2025-12-11 13:12:12 | 1,064 | 3.587852 | 3.588045 | 3.078072 | 0.000193 | 0.509973 | 0.50978 | 0.509973 | -28.640031 | 0.897766 | 0.910092 | 0.590954 | -28.201931 | 0.061654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.935931258925536, 0.010057599099601, -0.9645965083251328], [-1.6368067221190559, 2.6214302067686455, -0.0033318661613525], [-0.108696632602485, -0.0615423699926137, 4.615983821976262]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1257487714503513, 0.013304052134284962, -1.039711298128471], [-1.7352120639541353, 2.802462065894783, 0.012015524287830821], [0.005934082249070055, 0.038206431523318894, 5.346523452839027]], "pbc": [true, true, true],... | 0.799604 | 0.910092 | [
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mtgn_3053457_Y2Hg1Rh2 | Y2 Hg1 Rh2 | Y4 Hg2 Rh4 | Immm | 71 | 0.001391 | 2025-12-11 11:35:34 | 1,064 | 3.069466 | 3.294652 | 3.800998 | 0.225186 | 0.506346 | 0.731533 | 0.731533 | -30.998263 | 3.373503 | 2.994383 | 2.836439 | -31.44945 | 0.001954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0802819286744665, -0.0030910110384673, 1.7887844150277064], [1.4592045811555967, 4.698543002556825, 2.2075939298628247], [0.0614963247247484, -0.0462174042530058, 5.393927122595491]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067418680847357, -0.0010092031333464205, 1.789144737056168], [1.4252045138127594, 4.819812137545521, 2.2807406651870616], [0.0031311339051661355, -0.008558152578971868, 5.527672729442591]], "pbc": [true, true, true], ... | 3.068108 | 3.373503 | [
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0.00884761... | 6 | 6 | 1.053563 | 1.160545 | 0.877901 | 1.054484 | mattergen | mattergen_base |
mtgn_3163626_K1Sn3Hg1 | K1 Sn3 Hg1 | K2 Sn6 Hg2 | I4mm | 107 | 0.001465 | 2025-12-11 10:39:53 | 1,064 | 3.826053 | 3.926492 | 4.889828 | 0.100439 | 0.963336 | 1.063775 | 1.063775 | -13.467885 | 1.159302 | 1.155828 | 0.776479 | -14.157526 | 0.009773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745260768292939, -0.0070047714347585, -1.8354540881442896], [-0.7240310206839442, 4.687683578286025, -1.835735804581472], [-0.0256955575511203, -0.0280768538425029, 6.963252209823943]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.788844524388333, 0.0009718362541389455, -1.8569666454794245], [-0.7239272770732504, 4.740358420660564, -1.8603936542640256], [0.005915134647280212, 0.004082766803391497, 7.127200880296716]], "pbc": [true, true, true],... | 1.030536 | 1.159302 | [
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0.063880... | 1 | 1 | 0.572461 | 3.387941 | 0.547718 | 3.434484 | mattergen | mattergen_base |
mtgn_3514786_Ti3Mn2 | Ti3 Mn2 | Ti6 Mn4 | I4/mmm | 139 | -0.000869 | 2025-12-11 13:27:51 | 1,064 | 5.687653 | 5.691226 | 5.659252 | 0.003574 | 0.031975 | 0.028401 | 0.031975 | -42.220491 | 2.132391 | 2.137395 | 2.600467 | -43.073292 | 0.0049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9227130801410626, -0.0010426361580788, -0.561880529336164], [-0.1161617791487384, 2.9205593095759066, -0.5605441664699512], [0.0054917617776745, 0.005178143049879, 7.874363115118773]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9584615796267784, 0.003823443219148738, -0.5700049550622065], [-0.11275482250074163, 2.9566304487509556, -0.5688967312121249], [0.015000291941031566, 0.014372682136658217, 8.037269668469614]], "pbc": [true, true, true... | 2.290085 | 2.600467 | [
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mtgn_1288247_Ce1Ga3Ni1 | Ce1 Ga3 Ni1 | Ce2 Ga6 Ni2 | I4mm | 107 | 0.00001 | 2025-12-11 10:38:52 | 1,064 | 4.738761 | 4.767595 | 4.749064 | 0.028834 | 0.018531 | 0.010303 | 0.028834 | -23.075038 | 4.395368 | 4.40741 | 4.200406 | -23.737091 | 0.009191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.898682688819134, -0.0007839466409086, -1.509415964006972], [-0.5834032177604239, 3.8540763338588855, -1.5111686675622837], [0.0191427160192006, 0.0242087501390638, 5.839728995142106]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.009187307255534, -0.0012783120547778313, -1.5516883375880275], [-0.6005338420956969, 3.963258222038123, -1.553820780161384], [-0.06592096155742849, -0.07521429602557492, 5.782135969527339]], "pbc": [true, true, true],... | 4.334395 | 4.40741 | [
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0.020237560... | 6 | 6 | 0.651996 | 1.344341 | 0.625611 | 1.284962 | mattergen | mattergen_base |
mtgn_794299_Ba1Al1Cu1P2 | Ba1 Al1 Cu1 P2 | Ba2 Al2 Cu2 P4 | I-4m2 | 119 | 0.000002 | 2025-12-11 12:59:39 | 1,064 | 3.288184 | 3.293568 | 3.87429 | 0.005384 | 0.580722 | 0.586106 | 0.586106 | -23.781619 | 0.368045 | 0.36509 | 0.378056 | -24.112463 | 0.007335 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.747242936075129, 0.0003788668411315, -1.0624582879755522], [-0.3009270495797096, 3.734785482777483, -1.061815432065482], [0.0048485308924172, 0.0054607951195151, 7.16326287183294]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8074645382822743, 0.00045921078749185226, -1.0784041943275353], [-0.30597295509103234, 3.7950086885999887, -1.0787521853566968], [-0.015494312758029783, -0.018519998508160277, 7.198662794661401]], "pbc": [true, true, ... | 0.370397 | 0.378056 | [
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0.092055... | 6 | 6 | 0.250351 | 0.190687 | 0.250423 | 0.201189 | mattergen | mattergen_base |
mtgn_3434840_Na1Ag2Sb2 | Na1 Ag2 Sb2 | Na2 Ag4 Sb4 | C2/m | 12 | 0.004126 | 2025-12-11 12:25:50 | 1,064 | 3.756659 | 3.784809 | 4.902423 | 0.02815 | 1.117615 | 1.145764 | 1.145764 | -15.696793 | 0.297299 | 0.293899 | 0.869743 | -15.838133 | 0.005751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429157348529715, -0.1337391020531624, -1.4475909146039339], [-1.1010611097422982, 4.2970147937566745, -1.4317331438483203], [0.2734175458890857, 0.326245962154693, 6.3900106138101345]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.564708318133157, -0.18150896548329373, -1.434588063996395], [-1.1756762584283804, 4.421621262769493, -1.4138352557937328], [0.2743476173268016, 0.3345100323982955, 6.319858876079037]], "pbc": [true, true, true], "a": ... | 0.48698 | 0.869743 | [
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0.014... | 1 | 1 | 0.682791 | 1.111994 | 0.621296 | 1.10923 | mattergen | mattergen_base |
mtgn_2938228_Li1Al1O2 | Li1 Al1 O2 | Li1 Al1 O2 | P3m1 | 156 | 0.015163 | 2025-12-11 09:39:31 | 1,064 | 1.76887 | 1.768814 | 1.733926 | 0.000057 | 0.034887 | 0.034944 | 0.034944 | -26.299762 | 0.001131 | 0.001131 | 0.001038 | -26.283138 | 0.004251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.832195734734623, -0.0002403411080757, -0.0002693816394046], [-1.415982481019162, 2.453169531185146, -0.0007983097409936], [0.0005237384674486, -0.0053095708349671, 4.988612562013096]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.862839817758403, -0.0008933318944635373, 0.0002511199242253105], [-1.4318670976263375, 2.478638922952329, -0.0024804240225584275], [0.0014550970717680455, -0.00824863807730331, 5.034261495125781]], "pbc": [true, true,... | 0.0011 | 0.001131 | [
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0.0036... | 0 | 0 | 0.090915 | 0.009113 | 0.10505 | 0.009923 | mattergen | mattergen_base |
mtgn_769179_Rb1Cd2P2H1 | Rb1 Cd2 P2 H1 | Rb2 Cd4 P4 H2 | I4mm | 107 | 0.00089 | 2025-12-11 10:26:14 | 1,064 | 3.084296 | 3.085379 | 3.120108 | 0.001083 | 0.034729 | 0.035812 | 0.035812 | -17.761622 | 0.041014 | 0.040805 | 0.03971 | -18.244829 | 0.013492 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.302263997496859, -0.0013431195925364, -1.3355246026325784], [-0.4150700714517037, 4.281920212646202, -1.3375573892391248], [0.0047552826218944, 0.0060662441548257, 7.612823070643406]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.440739354501377, -0.0008674524981007277, -1.3784962736082491], [-0.4284081943130561, 4.424397690659508, -1.3821912433840742], [-0.13389135465753396, -0.14962956365211122, 7.410671516642975]], "pbc": [true, true, true]... | 0.04051 | 0.041014 | [
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mtgn_667083_Ba1Ag1Sb3 | Ba1 Ag1 Sb3 | Ba2 Ag2 Sb6 | I4mm | 107 | 0.01373 | 2025-12-11 13:39:18 | 1,064 | 4.629926 | 4.594109 | 4.282629 | 0.035817 | 0.31148 | 0.347297 | 0.347297 | -19.037325 | 3.386534 | 3.164749 | 1.703381 | -19.06743 | 0.009314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.96986186803074, -0.0098372613259798, -2.293137619597499], [-1.0398104538108994, 4.854078905026361, -2.306776763694734], [-0.0824183996991545, -0.0818034186337298, 6.369914778714384]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.010134638865291, -0.015751776428033156, -2.3069409267558787], [-1.0548308490590217, 4.889420764963122, -2.3225730031955423], [-0.04420620611524547, -0.03661596175984519, 6.492136666409039]], "pbc": [true, true, true],... | 2.751555 | 3.386534 | [
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mtgn_3302533_Ba1Re1P2Rh1 | Ba1 Re1 P2 Rh1 | Ba2 Re2 P4 Rh2 | I-4m2 | 119 | -0.000002 | 2025-12-11 11:59:50 | 1,064 | 4.463524 | 4.463912 | 4.587633 | 0.000388 | 0.123721 | 0.124109 | 0.124109 | -36.48689 | 2.119469 | 2.15049 | 2.335289 | -36.423702 | 0.004975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8688686662100897, 0.0002030063062581, -1.2090183453564955], [-0.3779762792367738, 3.8517811554352126, -1.2078171503863846], [-0.0117591311908347, -0.0160803548933817, 6.756198527471911]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9234303913925372, 0.00022894660432541602, -1.2265362672819664], [-0.3832730367209971, 3.9067672062257572, -1.2252831319550477], [-0.05010095474124599, -0.05831138270358628, 6.7319145700056495]], "pbc": [true, true, tr... | 2.20175 | 2.335289 | [
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mtgn_3560073_Ba1Al1In3 | Ba1 Al1 In3 | Ba2 Al2 In6 | I4mm | 107 | 0.001793 | 2025-12-11 12:58:17 | 1,064 | 4.072742 | 3.982512 | 5.220822 | 0.09023 | 1.23831 | 1.14808 | 1.23831 | -14.85621 | 1.916645 | 2.003597 | 2.021703 | -15.453652 | 0.002396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.597622248116191, 0.0019576658742132, -1.7552863099633598], [-0.6696495881419725, 4.549296684488513, -1.7552386086896334], [-0.0238761057345329, -0.0286064816562047, 6.853485784357749]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.626120983741986, 0.0013885486895992957, -1.7632042681088724], [-0.6745089740219038, 4.578161106089687, -1.7635053392016395], [-0.014017631215144133, -0.01772329142411545, 6.9106287595658245]], "pbc": [true, true, true... | 1.980648 | 2.021703 | [
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mtgn_3615744_Ce1Si1Au3 | Ce1 Si1 Au3 | Ce2 Si2 Au6 | I4mm | 107 | -0.000008 | 2025-12-11 10:33:20 | 1,064 | 4.024753 | 4.056121 | 4.459543 | 0.031368 | 0.403422 | 0.43479 | 0.43479 | -23.616045 | 4.575449 | 4.604326 | 4.798867 | -23.888224 | 0.02123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.010500786049757, 0.0027178146168089, -1.5134037529912123], [-0.5738754232625086, 3.969132104846514, -1.5126342776590658], [0.0483664467388398, 0.0551893624603176, 6.209848076876767]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.18766575152738, 0.003697571399853032, -1.5781469674529662], [-0.5987477078591544, 4.14652962418397, -1.5783191276253636], [-0.09125455984666178, -0.10750147189724715, 6.100347287433136]], "pbc": [true, true, true], "a... | 4.659547 | 4.798867 | [
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0.031689930... | 6 | 6 | 0.237153 | 1.529874 | 0.249381 | 1.661857 | mattergen | mattergen_base |
mtgn_3374436_Ba1Tl2Pd2 | Ba1 Tl2 Pd2 | Ba2 Tl4 Pd4 | C2/m | 12 | -0.000001 | 2025-12-11 13:55:57 | 1,064 | 3.652001 | 3.51847 | 2.977125 | 0.133531 | 0.541346 | 0.674877 | 0.674877 | -18.874701 | 2.566771 | 3.912382 | 3.28992 | -19.185379 | 0.022163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.333834161237818, -0.0383624693938575, -1.7190350987761853], [-0.6650297964347479, 4.94842344246418, -1.5640382754593412], [-0.0828515934130742, -0.0471706516317543, 6.056693933902534]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.418436878007054, -0.0032617469957046184, -1.7628065717083543], [-0.6016596175230927, 5.152601733130561, -1.5173607766925032], [-0.12335272625048373, 0.01905408177712533, 6.113079598382921]], "pbc": [true, true, true],... | 3.256357 | 3.912382 | [
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mtgn_3636123_Sr1P2Pb2 | Sr1 P2 Pb2 | Sr1 P2 Pb2 | P-3m1 | 164 | -0.000321 | 2025-12-11 10:52:36 | 1,064 | 3.921271 | 3.919614 | 3.833998 | 0.001657 | 0.085615 | 0.087272 | 0.087272 | -22.020774 | 0.912778 | 0.910204 | 1.567528 | -22.306618 | 0.016507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1604334570096135, 0.0011031158268877, -0.0029775689058858], [-2.081084698821646, 3.6018678218689373, 0.0013086951694464], [0.0016958625559551, 0.0012631543725241, 9.724483874750991]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.217440940115889, 0.0015535857582484646, -0.0015675398025221524], [-2.1092226099544336, 3.650743169506797, 0.002281310215680522], [0.005187672850151646, 0.005894893508005051, 9.932361496401958]], "pbc": [true, true, tr... | 1.13017 | 1.567528 | [
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mtgn_3684741_Rb1Al2Ge1Sb1 | Rb1 Al2 Ge1 Sb1 | Rb2 Al4 Ge2 Sb2 | I4mm | 107 | null | 2025-12-11 10:56:43 | null | null | null | null | null | null | null | null | null | null | null | null | -18.250916 | 0.0122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.075596610835383, -0.0008508969720218, -1.033256235201412], [-0.2583228888981547, 4.065974946872149, -1.0334866297312817], [-0.062712948279163, -0.0670217786531838, 8.374156312852307]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.069553968355104, -0.0016199952250944471, -1.0290565050925347], [-0.2586205017325674, 4.060594353570904, -1.0289412895281285], [0.0032827120084897746, 0.003936553457593635, 8.6004672461702]], "pbc": [true, true, true],... | null | null | [
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0.0... | 1 | 1 | 0.401777 | 0.210849 | 0.380598 | 0.185408 | mattergen | mattergen_base |
mtgn_777855_Tl1Fe1F3 | Tl1 Fe1 F3 | Tl1 Fe1 F3 | Pm-3m | 221 | 0.012727 | 2025-12-11 11:45:37 | 1,064 | 1.502991 | 1.504239 | 1.503834 | 0.001248 | 0.000405 | 0.000843 | 0.001248 | -23.575445 | 0.159316 | 0.156956 | 0.157531 | -24.652649 | 0.000078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058116898049419, 0.00750362812488, -0.0059219997789166], [-0.0069379774280213, 4.063536443469904, -0.0065549475309917], [0.0066352801095809, 0.0074036489535892, 4.062296921982703]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2487433258776095, 0.00856435918849686, -0.005655368615160837], [-0.006561201281523159, 4.257915171210284, -0.006314005444231004], [0.007497788183546942, 0.008314746181478648, 4.2569003642596845]], "pbc": [true, true, ... | 0.157934 | 0.159316 | [
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mtgn_3403314_Y1Ga3Ni1 | Y1 Ga3 Ni1 | Y2 Ga6 Ni2 | I4mm | 107 | -0.000414 | 2025-12-11 12:40:16 | 1,064 | 3.831309 | 3.863646 | 3.367214 | 0.032336 | 0.496431 | 0.464095 | 0.496431 | -23.580877 | 1.875508 | 1.867821 | 2.23189 | -24.270597 | 0.01143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8292703499296463, 0.0013354560206652, -1.435505316161454], [-0.5432944487870013, 3.790950741546392, -1.4357006614474808], [0.0449982702366068, 0.0505331534142509, 5.901794881869311]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9333379613894626, 0.0011256426615392728, -1.4803074193896346], [-0.5581484244732143, 3.8942515035466725, -1.480095516628513], [-0.0465366587564432, -0.05450069588920673, 5.837553496417154]], "pbc": [true, true, true],... | 1.99174 | 2.23189 | [
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0.01233233... | 6 | 6 | 0.793257 | 1.208703 | 0.771228 | 1.186002 | mattergen | mattergen_base |
mtgn_3344365_Hf2Be2Pb1 | Hf2 Be2 Pb1 | Hf4 Be4 Pb2 | Cmmm | 65 | -0.000008 | 2025-12-11 12:31:56 | 1,064 | 6.396257 | 4.812177 | 5.532006 | 1.584079 | 0.719829 | 0.864251 | 1.584079 | -31.786972 | 4.00145 | 2.835639 | 2.193626 | -31.901751 | 0.014592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.753987114048653, 0.0051126321208607, -0.003707055776632], [-0.005947436995383, 3.4124131242228017, -0.9868053402767077], [0.0070173728577826, -0.0056909067533922, 6.343926681418558]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8045496806480354, 0.006718168990194405, -0.002952503015112262], [-0.004804826258020547, 3.432776044734685, -0.9954482319573165], [0.00848485713331142, 0.01124977397598866, 6.458289369415141]], "pbc": [true, true, true... | 3.010238 | 4.00145 | [
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-0.... | 6 | 6 | 0.517406 | 2.575938 | 0.475195 | 2.5318 | mattergen | mattergen_base |
mtgn_644025_Pt1Br4 | Pt1 Br4 | Pt1 Br4 | P2/m | 10 | 0.001263 | 2025-12-11 10:41:57 | 1,064 | 4.613717 | 4.289484 | 3.722016 | 0.324233 | 0.567468 | 0.891701 | 0.891701 | -13.614348 | 2.494009 | 2.529302 | 1.037932 | -13.682807 | 0.037843 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.784416552490972, 0.0065295179561077, 0.0014210446541673], [-0.0100407727597451, 5.529087233950636, 0.0795177843987987], [0.0008158366249131, -0.0063832428069306, 6.385150064474244]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.714987119177416, 0.007272515921652018, 0.002062550679946505], [-0.009716951309866984, 6.017297936739138, 0.2737068887629994], [0.0013657231546227984, 0.21446169133628876, 6.686736178703697]], "pbc": [true, true, true]... | 2.020414 | 2.529302 | [
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0.1198... | 6 | 6 | 0.476118 | 0.299305 | 0.755723 | 0.490366 | mattergen | mattergen_base |
mtgn_803166_Ta2Nb1H2 | Ta2 Nb1 H2 | Ta4 Nb2 H4 | C2/m | 12 | 0.000171 | 2025-12-11 13:11:37 | 1,064 | 5.603576 | 5.663932 | 5.173991 | 0.060356 | 0.489942 | 0.429586 | 0.489942 | -41.558262 | 3.519029 | 3.985941 | 3.096527 | -41.300106 | 0.005898 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.88145915608921, -0.0086760227802863, -0.0481867878524125], [-0.0317272504132413, 4.133424393679692, -2.365680308672482], [-0.012448894511845, 0.0116938225169307, 4.824080385558988]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.94511557779247, -0.0006113224140044183, -0.03670288405731465], [-0.03057836965860187, 4.184513358019077, -2.3913595880382377], [0.007796565769423076, 0.021683331706451918, 4.893371777366513]], "pbc": [true, true, true... | 3.533832 | 3.985941 | [
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-0.0111911793... | 6 | 6 | 0.559386 | 3.105025 | 0.590395 | 3.218634 | mattergen | mattergen_base |
mtgn_3249962_Na1Sb2Pd2 | Na1 Sb2 Pd2 | Na2 Sb4 Pd4 | C2/m | 12 | 0.000861 | 2025-12-11 12:12:35 | 1,064 | 4.302983 | 4.336438 | 3.692128 | 0.033456 | 0.64431 | 0.610854 | 0.64431 | -22.26349 | 1.81021 | 1.74837 | 1.290895 | -22.190199 | 0.006556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.523625883848367, 0.0084318711584213, -1.213730654107938], [-1.1992282269795231, 4.353257287052166, -1.2467166623114057], [-0.0138813215184186, 0.0084502384232805, 5.755846332487666]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.57903083764742, 0.06121567650602509, -1.2568586918177955], [-1.1645733825807272, 4.417028087311345, -1.295982703049176], [-0.05102695203946039, -0.04797966941271595, 5.821795829397911]], "pbc": [true, true, true], "a"... | 1.616492 | 1.81021 | [
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-0.013464022... | 6 | 6 | 0.926391 | 0.451615 | 0.823707 | 0.429081 | mattergen | mattergen_base |
mtgn_607472_Rb1Mg1Sn3 | Rb1 Mg1 Sn3 | Rb2 Mg2 Sn6 | I-4m2 | 119 | 0.001154 | 2025-12-11 13:25:36 | 1,064 | 4.373578 | 4.396979 | 5.477796 | 0.023401 | 1.080817 | 1.104218 | 1.104218 | -14.744351 | 1.319652 | 1.320122 | 1.613861 | -15.386275 | 0.001069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.892854610711689, 0.0107197586243922, -1.8599600377570122], [-0.697869231206626, 4.842486133725165, -1.8612487041216519], [-0.1596988110692592, -0.1835051653973511, 6.974171986905936]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8774079927813405, 0.0003514625418317015, -1.851674461432628], [-0.7062123415631565, 4.82831353011538, -1.8537832271208892], [-0.09771096611058334, -0.11302930653870696, 7.104328169899333]], "pbc": [true, true, true], ... | 1.417878 | 1.613861 | [
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0.040479552... | 1 | 1 | 0.504184 | 1.83002 | 0.491373 | 1.826063 | mattergen | mattergen_base |
mtgn_721262_Cs1C1N1O1 | Cs1 C1 N1 O1 | Cs3 C3 N3 O3 | R3m | 160 | -0.004784 | 2025-12-11 09:45:58 | 1,064 | 1.497598 | 1.468401 | 1.704935 | 0.029198 | 0.236534 | 0.207337 | 0.236534 | -27.351379 | 0.000935 | 0.000783 | 0.001848 | -27.367771 | 0.003823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423907021105362, -0.0078683084358217, 1.9080150434788088], [1.807217774330857, 4.038019016693488, 1.9069794457487868], [-0.0441116805227107, -0.0300090731744578, 6.190652096008522]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448195614591564, -0.005872564170141088, 1.9165614033555327], [1.8190143067287603, 4.059040562791554, 1.9154858771686785], [-0.04775979584262068, -0.032424627913373964, 6.22623186020852]], "pbc": [true, true, true], "a... | 0.001189 | 0.001848 | [
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-0... | 8 | 8 | 0.252284 | 0.018422 | 0.246919 | 0.011622 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3177278_Ba1Na2O2 | Ba1 Na2 O2 | Ba1 Na2 O2 | P-3m1 | 164 | 0.000752 | 2025-12-11 12:12:44 | 1,064 | 1.980411 | 1.980386 | 1.956584 | 0.000025 | 0.023801 | 0.023826 | 0.023826 | -23.101501 | 0.005226 | 0.005226 | 0.004753 | -23.06525 | 0.003946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.907957834124895, 0.0010135469424378, 0.0008731578592606], [-1.9548945512933407, 3.384031528122526, -0.0014181599414761], [-0.0007934358786462, 0.0025953771705032, 6.357349946313055]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9538727200416335, 0.0009196982744737701, 0.0006562077033422288], [-1.9779542644391659, 3.4238339345721833, -0.0014000027842446712], [-0.001178322366723543, 0.0024851256711181016, 6.457268352740495]], "pbc": [true, tru... | 0.005069 | 0.005226 | [
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-0.040... | 0 | 0 | 0.04286 | -0.108098 | 0.047718 | -0.107562 | mattergen | mattergen_base |
mtgn_3516036_Ba1Tl2S2 | Ba1 Tl2 S2 | Ba1 Tl2 S2 | P-3m1 | 164 | 0.000314 | 2025-12-11 13:55:42 | 1,064 | 2.838907 | 2.839259 | 2.957532 | 0.000352 | 0.118273 | 0.118626 | 0.118626 | -19.821807 | 0.022139 | 0.022154 | 0.03158 | -20.091343 | 0.025737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.398439555408178, 0.0030072429113009, 0.002848955827349], [-2.2024988260105576, 3.8087309149507758, 0.0036969842865355], [-0.0090028375066454, -0.0126234410425225, 9.679192535667134]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.474133949781689, 0.0031698882218391417, 0.004116517080345904], [-2.2403040410677626, 3.872848524878029, 0.002673124768801599], [-0.006372373071539992, -0.013970375980153936, 9.775609336048047]], "pbc": [true, true, tr... | 0.025291 | 0.03158 | [
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0.02583... | 6 | 6 | 0.055541 | 0.10936 | 0.051009 | 0.112253 | mattergen | mattergen_base |
mtgn_610278_Ba2Sb2I1 | Ba2 Sb2 I1 | Ba2 Sb2 I1 | P2/m | 10 | 0.000041 | 2025-12-11 13:27:47 | 1,064 | 3.316787 | 3.129047 | 2.674699 | 0.18774 | 0.454348 | 0.642087 | 0.642087 | -19.144954 | 0.537749 | 0.225021 | 0.183348 | -19.37813 | 0.018242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.980797562972847, -0.0039995744475391, 0.0099278245937374], [0.0035796875587836, 4.808282832152936, -0.0012301959072617], [2.367104979026803, 0.0007352555938329, 9.06613232540227]], "pbc": [true, true, true], "a": 4.98... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.921445943094518, -0.003818413474490745, -0.025519174194845055], [0.0036297871754377765, 4.704059832711126, -0.0013834947760708756], [2.278724787174387, 0.0007203489497743838, 9.61091743096819]], "pbc": [true, true, tr... | 0.315373 | 0.537749 | [
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0.0174644... | 1 | 1 | 0.614115 | 0.716668 | 0.641753 | 0.734502 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3306105_Na4Sn1 | Na4 Sn1 | Na8 Sn2 | I4/m | 87 | 0.002322 | 2025-12-11 12:56:20 | 1,064 | 4.429818 | 4.688693 | 5.049097 | 0.258875 | 0.360404 | 0.619279 | 0.619279 | -9.739553 | 1.60642 | 3.437098 | 3.663616 | -9.919151 | 0.004847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.713511601042078, -0.007194310236202, 2.1889315070744972], [2.362826421641225, 5.186620825688396, 1.1025163876432562], [0.1654374532508806, -0.0205545553425672, 5.810965336318713]], "pbc": [true, true, true], "a": 5.19... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4778403864433765, -0.008529062665390082, 2.078654705286926], [2.244424610569048, 5.478856371048199, 1.0434494915397077], [-0.06999598269234891, -0.025754149557298562, 6.0064322882094325]], "pbc": [true, true, true], "... | 2.902378 | 3.663616 | [
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mtgn_1314862_Ba1Cd2Pd2 | Ba1 Cd2 Pd2 | Ba1 Cd2 Pd2 | P4/mmm | 123 | 0.003267 | 2025-12-11 14:01:12 | 1,064 | 3.272131 | 3.272605 | 5.922814 | 0.000474 | 2.650209 | 2.650683 | 2.650683 | -16.085593 | 3.567217 | 3.566349 | 4.19917 | -16.490238 | 0.015195 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.489427689505106, 0.0012903056316475, 0.0006772490162954], [-0.001691501035412, 4.489506519263717, 0.0001311204212023], [-0.0014074467592535, -0.0003673593168494, 5.975461454464381]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.650370589889513, 0.0014968499903011785, 0.001403249227619156], [-0.0015917898614488512, 4.650255433575404, 0.0005917424149331989], [-0.0004398814767640088, 0.0002804737415681779, 5.838505309954893]], "pbc": [true, tru... | 3.777578 | 4.19917 | [
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mtgn_1294637_Ba1Hg2Pd3 | Ba1 Hg2 Pd3 | Ba1 Hg2 Pd3 | P6/mmm | 191 | 0 | 2025-12-11 10:24:16 | 1,064 | 3.554961 | 3.770473 | 3.770197 | 0.215512 | 0.000276 | 0.215236 | 0.215512 | -20.676098 | 0.790346 | 2.940453 | 2.939913 | -20.665052 | 0.000328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.411944077468168, -0.0018704358519114, -0.0021337052819708], [0.0013073822992555, 5.086876721896071, -2.9311966559721525], [0.0016556291689796, -0.0043638271806461, 5.8708128621468]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4285995018960085, -0.0018674307751577973, -0.0016960648186303624], [0.0010397158154551733, 5.168811638894874, -2.978919349582345], [0.002285842886366656, -0.004793995749985415, 5.965771357588301]], "pbc": [true, true,... | 2.223571 | 2.940453 | [
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0.011284770... | 6 | 6 | 0.23436 | 0.724851 | 0.235726 | 0.697652 | mattergen | mattergen_base |
mtgn_3697879_Sr1Cd1In2Au1 | Sr1 Cd1 In2 Au1 | Sr2 Cd2 In4 Au2 | Imm2 | 44 | 0.000841 | 2025-12-11 11:45:55 | 1,064 | 3.526732 | 4.221732 | 3.907204 | 0.695001 | 0.314529 | 0.380472 | 0.695001 | -12.84342 | 2.730006 | 2.065799 | 3.68884 | -13.478978 | 0.025877 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.506799870049678, -0.0088330184101111, -1.4259459057310635], [-0.4588254349695676, 4.4610060765436055, -1.4579150223792658], [-0.2478839673235614, -0.2440203740832313, 6.774514241832027]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.366746438419798, -0.0161664617069404, -1.4131517705456613], [-0.4592163212684468, 4.429555378223556, -1.469667055765212], [-0.11163404504009558, -0.13380584611004032, 7.12578788450889]], "pbc": [true, true, true], "a"... | 2.828215 | 3.68884 | [
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mtgn_3071399_Hf4Hg1 | Hf4 Hg1 | Hf8 Hg2 | I4/mmm | 139 | -0.00293 | 2025-12-11 12:29:55 | 1,064 | 4.869452 | 4.877654 | 5.0502 | 0.008202 | 0.172546 | 0.180748 | 0.180748 | -40.128899 | 2.850485 | 2.859582 | 4.091897 | -40.370598 | 0.009163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1218836609561973, 0.016393256529757, -0.4307117924674539], [-0.0371380127531635, 3.1216183859222753, -0.4320937364469642], [-0.1244311689430791, -0.1210736069662184, 10.834687466799709]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.20490383679287, -0.0023587830220242727, -0.43744073575711795], [-0.05733776785586219, 3.204011256456938, -0.4390658026174914], [-0.14233085525051542, -0.13997768439766245, 10.89270072064173]], "pbc": [true, true, true... | 3.267321 | 4.091897 | [
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mtgn_631289_Ba2S1F2 | Ba2 S1 F2 | Ba2 S1 F2 | P-3m1 | 164 | 0.003631 | 2025-12-11 13:03:02 | 1,064 | 1.927826 | 1.927982 | 1.930185 | 0.000156 | 0.002203 | 0.002359 | 0.002359 | -27.241497 | 0.003605 | 0.003605 | 0.003497 | -27.421356 | 0.002507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.450440285357816, -0.0003914432366505, -0.0003593795744143], [2.224857115839002, 3.8549992448514825, 1.5341885603e-06], [0.0013469024684121, 0.00053597218989, 7.3607847916283085]], "pbc": [true, true, true], "a": 4.450... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.477155353239928, -0.0004922217906394047, -0.0004886171005146357], [2.2381271612662386, 3.8777667703162253, -0.00015665527951886098], [0.0011461618965308328, 0.0003570892072861273, 7.428908426583629]], "pbc": [true, tr... | 0.003569 | 0.003605 | [
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mtgn_3602006_Li2Cd2Ag1 | Li2 Cd2 Ag1 | Li4 Cd4 Ag2 | C2/m | 12 | 0.000363 | 2025-12-11 10:24:55 | 1,064 | 3.135903 | 4.069888 | 3.136886 | 0.933985 | 0.933002 | 0.000983 | 0.933985 | -9.165767 | 4.67261 | 3.801603 | 4.524583 | -9.60076 | 0.003859 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.310363160888625, 0.1547347744913536, 2.0105244110061977], [1.9984326522265732, 4.910564376130444, 1.6987142863243823], [0.6100709803497066, 0.7724505120445659, 4.641932472665053]], "pbc": [true, true, true], "a": 4.75... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347300182436664, 0.012255178399968295, 1.9477826051571692], [1.8942934678149879, 4.974318103969681, 1.559608254512552], [0.5236469942579033, 0.669532623138937, 4.648722999953137]], "pbc": [true, true, true], "a": 4.76... | 4.332932 | 4.67261 | [
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mtgn_2938692_Rb1Li1Ga1Sb2 | Rb1 Li1 Ga1 Sb2 | Rb2 Li2 Ga2 Sb4 | I-4m2 | 119 | 0.007999 | 2025-12-11 13:23:53 | 1,064 | 1.922179 | 1.935251 | 2.994853 | 0.013072 | 1.059601 | 1.072674 | 1.072674 | -15.871684 | 1.444116 | 1.426533 | 0.869392 | -15.978288 | 0.003108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1103795156371, -0.0015252713497457, -1.0370806389457268], [-0.2650484216334655, 4.105306574504122, -1.0393280606429898], [-0.0055921362186795, -0.0046070381753052, 8.628678959619663]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067800802733463, 0.0007986337240773646, -1.0257961588500988], [-0.25986514289712637, 4.055244459366415, -1.0274873118565564], [0.1260800094120317, 0.13710711900973008, 9.056461457466066]], "pbc": [true, true, true], "... | 1.24668 | 1.444116 | [
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mtgn_2874385_Sr1Li1Mg1Sb2 | Sr1 Li1 Mg1 Sb2 | Sr2 Li2 Mg2 Sb4 | C2 | 5 | 0.006992 | 2025-12-11 12:05:11 | 1,064 | 3.538671 | 3.60066 | 4.854212 | 0.061989 | 1.253552 | 1.315541 | 1.315541 | -16.643885 | 0.458138 | 0.491785 | 1.16815 | -16.918915 | 0.010988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.314634032369406, -0.0075799153314739, -1.4839299686098146], [-0.5026814937178832, 4.284116860684168, -1.4857071767019938], [0.0011033345109298, -0.0007598777644395, 7.28902494842894]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.313858128401954, 0.0023838818480940334, -1.453244868260364], [-0.4919124756854698, 4.2849942668353815, -1.4527088534496972], [0.09360587452168813, 0.10691938085857028, 7.411205222832796]], "pbc": [true, true, true], "... | 0.706024 | 1.16815 | [
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mtgn_578551_Rb1Li1Hg1Te2 | Rb1 Li1 Hg1 Te2 | Rb1 Li1 Hg1 Te2 | P3m1 | 156 | 0.004517 | 2025-12-11 13:45:27 | 1,064 | 2.934642 | 2.968636 | 2.8837 | 0.033995 | 0.084937 | 0.050942 | 0.084937 | -12.893721 | 1.272251 | 1.233614 | 0.082602 | -13.08168 | 0.01371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.69157719621973, -0.0084076345978833, 0.0044385548694994], [-2.339655433594625, 4.072020609596143, 0.001806074498622], [-0.0045523520567923, -0.0060736420779839, 8.762022133290408]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.771147624068182, -0.0053995568118129405, 0.0035008523140330834], [-2.376607326867401, 4.138932182918181, 0.0019536499057013004], [-0.006580405308703653, -0.007058506862218938, 8.97163538937912]], "pbc": [true, true, t... | 0.862822 | 1.272251 | [
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0.025285... | 1 | 1 | 0.529326 | 0.131861 | 0.50026 | 0.132167 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3348101_Ba1In2Ga1Pd1 | Ba1 In2 Ga1 Pd1 | Ba2 In4 Ga2 Pd2 | I4mm | 107 | -0.000465 | 2025-12-11 12:40:48 | 1,064 | 3.348173 | 3.392943 | 3.628541 | 0.044769 | 0.235598 | 0.280367 | 0.280367 | -17.813289 | 4.13521 | 4.092171 | 4.714457 | -18.290483 | 0.007006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.376760381325478, -0.0117418243505697, -1.6461016632076688], [-0.6288287247153546, 4.330659532859209, -1.6487303657354488], [0.0390760694514877, 0.0507300988345754, 6.593548086197384]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453517839433683, -0.0065569759738043475, -1.6963741947142452], [-0.6350347505973031, 4.407591416706386, -1.700445117776076], [-0.0040915075081905655, -0.001079664496455687, 6.678373513213154]], "pbc": [true, true, tru... | 4.313946 | 4.714457 | [
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-0.0... | 6 | 6 | 0.340779 | 1.109075 | 0.311972 | 1.017767 | mattergen | mattergen_base |
mtgn_1039902_Na1Co2S2 | Na1 Co2 S2 | Na1 Co2 S2 | P4mm | 99 | 0.013015 | 2025-12-11 12:00:44 | 1,064 | 3.155103 | 3.155116 | 1.070018 | 0.000013 | 2.085098 | 2.085085 | 2.085098 | -26.134604 | 1.78308 | 1.782851 | 1.277082 | -26.526779 | 0.024205 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.554033203017971, 0.0015438683625159, -0.002628480458064], [-0.0012714971454928, 3.5539824026615587, -0.0093924111226921], [-0.0008651995060376, 0.0024542477302142, 6.594764092914639]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6842732629058954, 0.0012887379958151756, -0.0022038668304977718], [-0.0016289704182694848, 3.6829557111537157, -0.007590079499877792], [-8.520468685825097e-05, 0.005994186128046984, 6.5870562155093495]], "pbc": [true,... | 1.614337 | 1.78308 | [
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0.0351426... | 6 | 6 | 0.405328 | 0.167476 | 0.446095 | 0.170773 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3264541_Li1Co2N2 | Li1 Co2 N2 | Li1 Co2 N2 | P-3m1 | 164 | 0.008689 | 2025-12-11 10:21:10 | 1,064 | 6.27009 | 6.270911 | 3.107034 | 0.00082 | 3.163876 | 3.163056 | 3.163876 | -33.375247 | 2.920588 | 2.920397 | 2.254964 | -33.287647 | 0.04471 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7546507392988904, 0.0003494435976912, -0.0013782855669918], [-1.3775633495170914, 2.3854580736712045, 0.0018612081312917], [0.0034433690623166, -0.00329778627551, 6.634899948064515]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.939573583226029, 0.0003029242680071116, -0.0014311421542079913], [-1.4701013028231391, 2.545643922766681, 0.002035495770540938], [0.0033663900096977334, -0.0029081407313888614, 6.232088040495774]], "pbc": [true, true,... | 2.69865 | 2.920588 | [
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0.011... | 6 | 6 | 1.348174 | 0.845939 | 1.500854 | 1.011478 | mattergen | mattergen_base |
mtgn_3445588_Mg2H1Pd1Rh1 | Mg2 H1 Pd1 Rh1 | Mg2 H1 Pd1 Rh1 | P4/mmm | 123 | 0 | 2025-12-11 11:04:43 | 1,064 | 2.483152 | 3.029731 | 3.028107 | 0.546579 | 0.001624 | 0.544955 | 0.546579 | -21.460325 | 0.95997 | 6.556689 | 6.555565 | -21.804565 | 0.000329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4274180055308276, -0.004046943063752, 0.0051159699834573], [0.0048723392742139, 4.320616599079984, 0.0060572283911535], [-0.0065417318096715, -0.0060703020739254, 4.320373425264947]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.390536846869193, -0.003880451205678858, 0.0051523710335289125], [0.005170845105379444, 4.44427054967765, 0.007576901309271069], [-0.006611301607615193, -0.004898572924187512, 4.444359086054236]], "pbc": [true, true, t... | 4.690741 | 6.556689 | [
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mtgn_3182636_Cs2Cd3 | Cs2 Cd3 | Cs2 Cd3 | P-3m1 | 164 | 0.000102 | 2025-12-11 11:57:49 | 1,064 | 1.428411 | 1.428548 | 1.663513 | 0.000138 | 0.234965 | 0.235103 | 0.235103 | -4.281613 | 5.68254 | 5.680207 | 1.7387 | -4.830801 | 0.017316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.129646255605402, -0.0067947017130716, 0.0186581263039609], [-2.555890662770655, 4.446112614883326, -0.0092901534463762], [0.0066684116518206, -0.0019247597377305, 11.258805997782387]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.101554666939032, -0.005758232314573079, 0.01620623228221107], [-2.541031431410793, 4.42144124557124, -0.007265090396210949], [-0.0013349874209711721, 4.189472268281594e-05, 11.950384322207045]], "pbc": [true, true, tr... | 4.367149 | 5.68254 | [
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-0.178... | 6 | 6 | 0.781855 | 2.157743 | 0.795555 | 2.096525 | mattergen | mattergen_base |
mtgn_637338_Rb1P2Ir1Os1 | Rb1 P2 Ir1 Os1 | Rb2 P4 Ir2 Os2 | I-4m2 | 119 | -0.000013 | 2025-12-11 13:22:01 | 1,064 | 4.073601 | 4.071633 | 3.496942 | 0.001968 | 0.574691 | 0.57666 | 0.57666 | -34.543391 | 0.355005 | 0.358186 | 0.193912 | -34.343819 | 0.005985 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.841252930031976, -0.0045576709560482, -1.059704145539941], [-0.289509273701025, 3.829985408456475, -1.065205705008556], [-0.061231216909432, -0.0591638371670624, 7.26290013072123]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8707909521903354, -0.004849222099575847, -1.0694851638689062], [-0.29189770002601556, 3.8590029563264507, -1.0746965051679012], [-0.06674363220699871, -0.0644229288392856, 7.311776984882505]], "pbc": [true, true, true... | 0.302368 | 0.358186 | [
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0.0266728593920... | 6 | 6 | 0.907275 | 0.236573 | 0.89416 | 0.239573 | mattergen | mattergen_base |
mtgn_3684764_Sr1Al2Zn1Au1 | Sr1 Al2 Zn1 Au1 | Sr2 Al4 Zn2 Au2 | I4mm | 107 | 0.000599 | 2025-12-11 11:41:09 | 1,064 | 3.613608 | 3.663152 | 4.566889 | 0.049544 | 0.903737 | 0.953281 | 0.953281 | -15.820614 | 3.309587 | 3.248104 | 2.866404 | -16.063786 | 0.01097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.091210572314157, 0.0026423780912254, -1.449974770707387], [-0.5180846459106797, 4.057650447272962, -1.4511403068864692], [-0.0521162306752105, -0.0582548493015478, 6.283495143605887]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.062000227238271, 0.0002867779526322855, -1.4477051523909623], [-0.5167355355255226, 4.028909064637701, -1.448956500648111], [0.047686485901604084, 0.05511980665293445, 6.555118923027051]], "pbc": [true, true, true], "... | 3.141365 | 3.309587 | [
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0.04906358... | 6 | 6 | 0.088038 | 1.107138 | 0.082045 | 1.083229 | mattergen | mattergen_base |
mtgn_3273028_Na1Li1Mg1Te2 | Na1 Li1 Mg1 Te2 | Na1 Li1 Mg1 Te2 | P3m1 | 156 | null | 2025-12-11 13:35:29 | 1,064 | 2.528176 | 2.528037 | 2.563651 | 0.000138 | 0.035613 | 0.035475 | 0.035613 | -15.796911 | 0.013172 | 0.013172 | 0.014335 | -15.84516 | 0.018966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.570284878360862, -0.001685093006912, -2.72825609159e-05], [-2.28384807766021, 3.958551061116542, -0.0007154394331338], [0.0006690331121862, -0.0015561463999771, 7.461499925207929]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.650070335210199, -0.0011119121074650953, -5.245401729262435e-07], [-2.32319569929176, 4.028353706135969, -0.0004143081731035631], [0.0007350931492364212, -0.0009811709924126407, 7.713653077078861]], "pbc": [true, true... | 0.01356 | 0.014335 | [
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0.0345871... | 1 | 1 | 0.048668 | 0.016975 | 0.034083 | 0.003229 | mattergen | mattergen_base |
mtgn_2887434_Rb2Zn1S2 | Rb2 Zn1 S2 | Rb4 Zn2 S4 | I4/mmm | 139 | 0.015216 | 2025-12-11 12:52:14 | 1,064 | 1.819318 | 1.824121 | 2.101847 | 0.004803 | 0.277725 | 0.282529 | 0.282529 | -16.121657 | 0.00426 | 0.004331 | 0.007684 | -16.332623 | 0.01351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630401434322009, -0.0052155084703834, -1.3475847264887366], [-0.3866473637338173, 4.6163872926701055, -1.3435146555939832], [-0.0038805735000069, -0.015348925785827, 8.617921154560957]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.652088535059057, -0.003108407416280222, -1.3573827167991015], [-0.38491180597428554, 4.6362700664968, -1.3483899967371376], [-0.0017595192252713918, -0.003949226542791502, 8.687955757598626]], "pbc": [true, true, true... | 0.005425 | 0.007684 | [
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-0.0278... | 6 | 6 | 0.241481 | 0.099093 | 0.236212 | 0.095339 | mattergen | mattergen_base |
mtgn_3654197_Sr1Tl2Pd2 | null | null | null | null | 0.000874 | 2025-12-11 10:58:54 | null | null | null | null | null | null | null | null | null | null | null | null | -18.913651 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315593890627887, -0.006521586704997059, -1.7354616556503801], [-0.5885351937531988, 5.198576201692615, -1.488951616964], [-0.14923035841148202, 0.03248362710225555, 5.872481896222787]], "pbc": [true, true, true], "a":... | null | null | [
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-... | null | 6 | null | 0.298743 | 1.100587 | null | null | mattergen | mattergen_base |
mtgn_3399698_Y1Ge1Pt3 | Y1 Ge1 Pt3 | Y1 Ge1 Pt3 | P4mm | 99 | -0.000159 | 2025-12-11 12:44:42 | 1,064 | 6.29899 | 6.299082 | 5.390903 | 0.000091 | 0.908179 | 0.908087 | 0.908179 | -33.726034 | 1.172553 | 1.172703 | 1.348605 | -33.72673 | 0.050783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.011600208299788, -0.0086963334328073, 0.0068376957975832], [0.0085978869103556, 4.011703770219626, 0.0080254616998642], [-0.0088204796524208, -0.0127964618752382, 5.73614539875008]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.060853806706872, -0.008868728423435107, 0.00659627569136305], [0.008632406992435306, 4.060851168063306, 0.008621170012678224], [-0.009161163657565464, -0.011958677284249116, 5.699030032675825]], "pbc": [true, true, tr... | 1.231287 | 1.348605 | [
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0.05948916... | 6 | 6 | 0.806985 | 3.188117 | 0.692326 | 3.04495 | mattergen | mattergen_base |
mtgn_612019_Cs1H1Cl2 | Cs1 H1 Cl2 | Cs2 H2 Cl4 | Immm | 71 | -0.001585 | 2025-12-11 09:46:37 | 1,064 | 1.646785 | 1.528136 | 1.602998 | 0.118649 | 0.074861 | 0.043788 | 0.118649 | -13.091059 | 0.001548 | 0.000982 | 0.001341 | -13.059968 | 0.013005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.581538245407124, -0.0888679800824474, -1.2994398564341747], [-3.1181946077979923, 4.454967025763516, -1.8082455712563992], [0.0390568318403548, 0.0786749491691676, 5.742686995294699]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.636234014326797, -0.13554285132090965, -1.150467073932942], [-3.2483225529430015, 4.370446654291201, -1.8627466840036555], [0.1972227899224116, 0.1240975114913442, 5.76159922959617]], "pbc": [true, true, true], "a": 5... | 0.00129 | 0.001548 | [
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-0.... | 6 | 6 | 0.230001 | 0.07296 | 0.232277 | 0.073948 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_2936228_Sr2Ir1N2 | Sr2 Ir1 N2 | Sr4 Ir2 N4 | I4/mmm | 139 | 0.003254 | 2025-12-11 11:12:16 | 1,064 | 3.066539 | 3.061475 | 3.398058 | 0.005064 | 0.336583 | 0.331519 | 0.336583 | -31.594657 | 0.261076 | 0.252444 | 0.178882 | -31.631948 | 0.003685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7240737910384634, 0.0005120773538637, -1.1047260267223105], [-0.3271248495557036, 3.70957288278605, -1.1049959494267474], [-0.0003472705689581, 0.0003413443607014, 6.823513884419553]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7989261673942054, -5.1553467823704735e-05, -1.1268819982743656], [-0.3342138939731355, 3.78411907354309, -1.1269627425980429], [-0.027676722965724477, -0.029135943145016073, 6.868245265794631]], "pbc": [true, true, tr... | 0.2308 | 0.261076 | [
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0.037... | 6 | 6 | 0.599085 | 0.768318 | 0.740651 | 0.746889 | mattergen | mattergen_base |
mtgn_2929252_Ca2Be1N2 | Ca2 Be1 N2 | Ca4 Be2 N4 | I4/mmm | 139 | -0.006064 | 2025-12-11 11:26:23 | 1,064 | 2.441089 | 2.446287 | 2.693673 | 0.005198 | 0.247386 | 0.252584 | 0.252584 | -29.141988 | 0.014707 | 0.014818 | 0.019323 | -29.325775 | 0.001662 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.387787429607955, -0.0032022023825834, -0.9914352337577612], [-0.2879553693934737, 3.3745755195879568, -0.9946764090269213], [-0.0032167702937043, -0.0014567009341745, 6.255201747046619]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.430767670141018, -0.0034221962378730812, -1.0039717536095534], [-0.2917773075033938, 3.4173393406192702, -1.0072196938648494], [-0.010721954695315025, -0.00956032463609505, 6.308811336144671]], "pbc": [true, true, tru... | 0.016283 | 0.019323 | [
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0.0... | 6 | 6 | -0.005126 | 0.662787 | -0.003668 | 0.546358 | mattergen | mattergen_base |
mtgn_2880662_K1Mg1In3 | K1 Mg1 In3 | K2 Mg2 In6 | I-4m2 | 119 | 0.000858 | 2025-12-11 10:37:10 | 1,064 | 4.506055 | 4.478043 | 4.767854 | 0.028012 | 0.289811 | 0.261799 | 0.289811 | -10.786155 | 1.204379 | 1.238253 | 1.412386 | -11.464429 | 0.001607 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.556692533039004, -0.0003587798182824, -1.6332452451809027], [-0.5771135976329713, 4.518912918591241, -1.6367608853785696], [-0.0007444867403136, 0.0039868313321078, 7.28599634572072]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.603159910763911, -0.00018515686304837676, -1.6358843791579112], [-0.5827647581576442, 4.5645456973650305, -1.6392451465719708], [0.015287250962115136, 0.022543445833636603, 7.3426140649649705]], "pbc": [true, true, tr... | 1.285006 | 1.412386 | [
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mtgn_683155_Sr1Al3Ga1 | Sr1 Al3 Ga1 | Sr2 Al6 Ga2 | Cm | 8 | 0.000009 | 2025-12-11 11:35:40 | 1,064 | 3.46187 | 3.538705 | 3.606959 | 0.076835 | 0.068254 | 0.145089 | 0.145089 | -17.206514 | 5.114894 | 5.086112 | 2.957644 | -17.463282 | 0.018709 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.131550751018314, -0.0064326535284951, -1.5386829973732168], [-0.5673010704963974, 4.09113043175316, -1.5390858917334298], [-0.0172744010454308, -0.0163891340688479, 6.380391784046599]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.143309934806162, -0.0003704286213672838, -1.5273676032984616], [-0.5631525985453272, 4.103652263229289, -1.528464767372751], [0.017997842489468813, 0.02299726111176869, 6.428610633535103]], "pbc": [true, true, true], ... | 4.386217 | 5.114894 | [
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0.0... | 6 | 6 | 0.230765 | 0.840455 | 0.237844 | 0.813101 | mattergen | mattergen_base |
mtgn_3696529_Rb1As2Ir1Rh1 | Rb1 As2 Ir1 Rh1 | Rb2 As4 Ir2 Rh2 | I-4m2 | 119 | null | 2025-12-11 11:07:03 | 1,064 | 3.650349 | 3.649771 | 3.769379 | 0.000578 | 0.119608 | 0.11903 | 0.119608 | -29.055442 | 0.814155 | 0.810941 | 0.686161 | -29.047226 | 0.008463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8749750784121906, 0.0010899998771702, -1.0562990229074007], [-0.2882231614344025, 3.864090666101441, -1.0549229426445905], [-0.0216687869408807, -0.0254661984589252, 7.559473951395111]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.906435524401551, 0.0006833488164759512, -1.0654901091587674], [-0.29095386133589, 3.8983005984367796, -1.06401268521623], [0.014684925902292215, 0.013824794815827558, 7.759296650123298]], "pbc": [true, true, true], "a... | 0.770419 | 0.814155 | [
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0.02715368622... | 6 | 6 | 1.166095 | 0.210332 | 1.088639 | 0.200471 | mattergen | mattergen_base |
mtgn_3551433_Ba1Mn1Co1As2 | Ba1 Mn1 Co1 As2 | Ba2 Mn2 Co2 As4 | I-4m2 | 119 | -0.000004 | 2025-12-11 12:16:02 | 1,064 | 4.185422 | 4.152365 | 3.846253 | 0.033057 | 0.306113 | 0.33917 | 0.33917 | -30.089399 | 3.064076 | 3.048973 | 2.977794 | -30.460289 | 0.012297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7782158396040404, -0.0008595946162258, -1.109750994230695], [-0.3271773181477171, 3.764113395116054, -1.1098011127571337], [-0.0274572820995645, -0.0303672719991444, 6.881486549222091]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7773545424848187, -4.926362190441409e-05, -1.110252120362578], [-0.3263903387027966, 3.7652636473803356, -1.1106272326829159], [0.046309920443524215, 0.04947719126111718, 7.135588908226363]], "pbc": [true, true, true]... | 3.030281 | 3.064076 | [
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mtgn_3559045_Ba1Al1Zn1Ge1Au1 | Ba1 Al1 Zn1 Ge1 Au1 | Ba2 Al2 Zn2 Ge2 Au2 | Imm2 | 44 | null | 2025-12-11 12:59:33 | 1,064 | 4.86573 | 4.148274 | 3.947832 | 0.717456 | 0.200442 | 0.917898 | 0.917898 | -16.960484 | 0.881039 | 0.943862 | 1.171529 | -17.275209 | 0.013856 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.138034489126451, -0.0023677898943477, -1.5173455515427186], [-0.5628988242539719, 4.102638142561347, -1.5286417508544425], [0.0219954687585413, 0.0322203589458357, 6.509186928411638]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.300590803403954, 0.0024142325563067907, -1.5700220059064207], [-0.567237075117231, 4.173623155026836, -1.5459758633889067], [-0.0824167959548905, -0.03203310226155154, 6.447719220449658]], "pbc": [true, true, true], "... | 0.99881 | 1.171529 | [
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0.057067... | 6 | 6 | 0.25109 | 1.249584 | 0.238472 | 1.236764 | mattergen | mattergen_base |
mtgn_3154139_Na1Zn4Au1 | Na1 Zn4 Au1 | Na1 Zn4 Au1 | P-6m2 | 187 | -0.000733 | 2025-12-11 09:43:11 | 1,064 | 3.971461 | 3.690799 | 3.693595 | 0.280662 | 0.002796 | 0.277866 | 0.280662 | -9.901676 | 3.44231 | 5.815178 | 5.826898 | -10.599216 | 0.001382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353540781171557, 0.0052046863070552, -0.0031552727799483], [-0.0078293714286474, 4.5430701005240595, -2.624179559308487], [0.0039583026594695, 0.0001334729200614, 5.246496194228844]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.373049032833417, 0.0038036117630943053, -0.0040660014741622195], [-0.008974594704179125, 4.663851578554357, -2.6938386586318215], [0.002977925852174154, 0.0001824543709570509, 5.385848227447686]], "pbc": [true, true, ... | 5.028129 | 5.826898 | [
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-0.0061505465... | 6 | 6 | 0.250966 | 0.524512 | 0.23764 | 0.489289 | mattergen | mattergen_base |
mtgn_3073406_Li2Pb1S2 | Li2 Pb1 S2 | Li2 Pb1 S2 | P-3m1 | 164 | 0.005628 | 2025-12-11 14:00:34 | 1,064 | 2.842545 | 2.842862 | 2.947384 | 0.000317 | 0.104522 | 0.104839 | 0.104839 | -20.633602 | 0.016165 | 0.016181 | 0.019288 | -20.756699 | 0.001754 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.088841877768914, 0.0027266655020136, 0.000391896896938], [-2.046917156769226, 3.540335227195276, -0.0019603618323734], [-0.0003735045239899, 0.002807175756126, 6.8139526834239295]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1515093344141905, 0.002252833752833127, -0.00020845342551089076], [-2.0787349680642695, 3.594146083401073, -0.0015725587973862603], [-0.0013851204880463816, 0.0030533421937853234, 6.886874137442791]], "pbc": [true, tr... | 0.017211 | 0.019288 | [
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0.029538... | 6 | 6 | 0.070276 | 0.046777 | 0.070063 | 0.052854 | mattergen | mattergen_base |
mtgn_3068616_Rb2In1Sb1H1 | Rb2 In1 Sb1 H1 | Rb2 In1 Sb1 H1 | Pm | 6 | 0.002384 | 2025-12-11 10:41:17 | 1,064 | 2.455518 | 4.225086 | 2.692204 | 1.769568 | 1.532882 | 0.236685 | 1.769568 | -13.069296 | 0.231886 | 0.970181 | 0.21345 | -13.548804 | 0.021225 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.780406505030938, 0.0036870386241267, 1.1600835789138635], [-0.0025894365826724, 4.739707726319924, -0.0021367606749547], [1.3394336543506304, 0.0008153200448532, 6.947243435187265]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.622093991590967, 0.003728819581602531, 1.1504366425462103], [-0.0026936674887214187, 4.870914769801385, -0.0014434475052560495], [1.3208321591298466, 0.0017729298727811394, 6.801006905045738]], "pbc": [true, true, tru... | 0.471839 | 0.970181 | [
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-0.0... | 6 | 6 | 0.35754 | 0.339936 | 0.381509 | 0.34208 | mattergen | mattergen_base |
mtgn_1063512_K1Co1Ni1S2 | K1 Co1 Ni1 S2 | K2 Co2 Ni2 S4 | I-4m2 | 119 | 0.004906 | 2025-12-11 10:48:52 | 1,064 | 2.815969 | 2.787781 | 2.458749 | 0.028188 | 0.329032 | 0.35722 | 0.35722 | -24.709743 | 0.68701 | 0.702727 | 0.550951 | -25.341715 | 0.000695 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6040547291092038, 0.0025400953306197, -0.9956711997465539], [0.2658173929416162, 3.5915713570817567, 0.9943518910670734], [-0.0606007262980614, 0.0633794536253053, 6.827521793403116]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.636052674653776, 0.005651334099405366, -1.003234947912436], [0.270944050380828, 3.622921003433747, 1.0007775540092454], [-0.05988833450635325, 0.06044986474166846, 6.883703956120775]], "pbc": [true, true, true], "a": ... | 0.646896 | 0.702727 | [
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0.0654973... | 6 | 6 | 0.44171 | 0.201537 | 0.520366 | 0.198116 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2847608_V3N2 | V3 N2 | V6 N4 | Immm | 71 | 0.012939 | 2025-12-11 13:56:45 | 1,064 | 5.416732 | 4.934084 | 5.72967 | 0.482648 | 0.795586 | 0.312939 | 0.795586 | -48.274145 | 4.986771 | 3.833417 | 4.785877 | -48.814972 | 0.012504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.705633685513641, 0.0008119152211008, -0.8331113062834004], [-0.5072045547983247, 3.6467058406483077, -1.6247477833832578], [0.0310998916272104, -0.033938362648384, 4.898263890908851]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.748540350018019, 0.0023599009860775953, -0.8474540654726318], [-0.508511120768569, 3.676550911174883, -1.6375892140264516], [0.02203793326268839, -0.02891929050129666, 4.951696002163957]], "pbc": [true, true, true], "... | 4.535355 | 4.986771 | [
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0.1552794195... | 6 | 6 | 1.575809 | 3.274294 | 1.596482 | 3.042707 | mattergen | mattergen_base |
mtgn_3451070_Ga2Ge1Cl2 | Ga2 Ge1 Cl2 | Ga4 Ge2 Cl4 | I-4m2 | 119 | -0.004311 | 2025-12-11 13:13:03 | 1,064 | 2.883515 | 2.880765 | 2.644968 | 0.00275 | 0.235797 | 0.238548 | 0.238548 | -16.640544 | 1.566352 | 1.567101 | 0.217148 | -17.425169 | 0.070847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.051469444750098, -0.004603463007959, -0.9431838102746066], [-0.213074867219197, 4.047479757236998, -0.93897877422248], [-0.2887372410400765, -0.3024338671829779, 7.923966618695414]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9078050342498174, -0.004677777093589588, -0.9085015326060611], [-0.20600651300502218, 3.903404104788991, -0.9055238047002733], [0.1395950682160614, 0.14476590384210913, 9.426892578481135]], "pbc": [true, true, true], ... | 1.116867 | 1.567101 | [
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-0.0... | 6 | 6 | 0.239898 | 0.164668 | 0.231955 | 0.199083 | mattergen | mattergen_base |
mtgn_789891_Sn2As2Pb1 | Sn2 As2 Pb1 | Sn6 As6 Pb3 | R-3m | 166 | -0.000032 | 2025-12-11 11:02:21 | 1,064 | 8.626982 | 7.672819 | 7.721423 | 0.954163 | 0.048604 | 0.905559 | 0.954163 | -20.996892 | 3.889501 | 4.424234 | 2.516499 | -21.400072 | 0.00443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.081038717995557, -0.0180234220569586, 0.963820577498364], [1.9081601694123835, 3.607459437438489, 0.9624778927358122], [0.0086866131057195, 0.0093685400057931, 9.060648518645294]], "pbc": [true, true, true], "a": 4.19... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087219992042863, 0.0015045849886160553, 0.9659714659907874], [1.9284507579199928, 3.604217559499346, 0.9639898205424846], [-0.05678450723057505, -0.03140517870693273, 9.355289760731276]], "pbc": [true, true, true], "a... | 3.610078 | 4.424234 | [
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0.09... | 6 | 6 | 0.390696 | 3.110344 | 0.39702 | 3.319261 | mattergen | mattergen_base |
mtgn_3386285_K1Co1Rh1S2 | K1 Co1 Rh1 S2 | K2 Co2 Rh2 S4 | I-4m2 | 119 | 0.009944 | 2025-12-11 10:48:36 | 1,064 | 2.650065 | 2.629669 | 1.937886 | 0.020396 | 0.691783 | 0.712179 | 0.712179 | -26.15009 | 1.571924 | 1.568011 | 0.871723 | -26.687439 | 0.008682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.636201333351985, -0.0012117758304761, -1.037293518685746], [-0.2960964282944632, 3.623369985753883, -1.0358394032310927], [0.0209975423703053, 0.0207806377642885, 6.968452093758217]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7282554362616604, -0.00015574851083309603, -1.0630493137522599], [-0.30254191372501316, 3.716960913524218, -1.0616721423454212], [-0.038383820528462474, -0.043824388587529135, 6.931358246396432]], "pbc": [true, true, ... | 1.337219 | 1.571924 | [
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0.048... | 6 | 6 | 0.639776 | 0.221068 | 0.670959 | 0.215598 | mattergen | mattergen_base |
mtgn_3584861_N1O1F3 | N1 O1 F3 | N2 O2 F6 | Cm | 8 | -0.000833 | 2025-12-11 12:23:35 | 1,064 | 1.587609 | 1.589686 | 1.589246 | 0.002077 | 0.00044 | 0.001637 | 0.002077 | -21.306122 | 0.001512 | 0.001541 | 0.00151 | -21.581417 | 0.003824 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.376364725700723, 0.0125639866527314, -0.0248647135684223], [-2.2346428963782907, 3.6263075288893476, -2.1448874782087755], [0.0328880056747415, -0.0117694052698226, 4.377271126805481]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.41767347165713, 0.017043233990392707, -0.02228608290271606], [-2.253442432067798, 3.6342745975236617, -2.1679782472549927], [0.03600912180356266, -0.012989120952738758, 4.4194170409014175]], "pbc": [true, true, true],... | 0.001521 | 0.001541 | [
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mtgn_771956_P1O1F3 | P1 O1 F3 | P2 O2 F6 | Cm | 8 | 0.00194 | 2025-12-11 11:20:51 | 1,064 | 1.415203 | 1.416792 | 1.488993 | 0.001589 | 0.072201 | 0.07379 | 0.07379 | -27.868552 | 0.000459 | 0.000494 | 0.000672 | -28.180523 | 0.022572 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0018418962900935, 0.0046904558251969, -1.9658687365750178], [-1.0054774593335094, 3.8664678140054543, -1.965693992785387], [-0.0354946986995144, -0.0385415176075848, 4.998437852336409]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.196879606967868, 0.038117516425676776, -2.0634423092982055], [-1.0242698905781253, 4.066341583413127, -2.067156402788912], [-0.07424359717374662, -0.09349810604464301, 5.171782675428691]], "pbc": [true, true, true], "... | 0.000542 | 0.000672 | [
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mtgn_814667_Ba1H1Cl1F2 | Ba1 H1 Cl1 F2 | Ba2 H2 Cl2 F4 | I-4m2 | 119 | 0.001209 | 2025-12-11 12:40:23 | 1,064 | 1.598343 | 1.602592 | 1.621265 | 0.004249 | 0.018673 | 0.022922 | 0.022922 | -23.766261 | 0.001095 | 0.001092 | 0.001141 | -23.93181 | 0.000919 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.325565662254741, 0.0087473401269444, -2.1044697622935242], [-1.0426041445656609, 4.22006690329388, -2.104934659531223], [0.0575444885287837, 0.0722621904991916, 5.639673799925743]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3548875500021005, 0.006382061483216952, -2.121494892987446], [-1.0513450337178887, 4.2488384241593975, -2.120539653891085], [0.051149141172785385, 0.06602773041414886, 5.671397749506709]], "pbc": [true, true, true], "... | 0.001109 | 0.001141 | [
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-0.086... | 6 | 6 | 0.105168 | -0.035866 | 0.105321 | -0.035391 | mattergen | dft_band_gap |
mtgn_663732_Na2Zn2Au1 | Na2 Zn2 Au1 | Na4 Zn4 Au2 | Immm | 71 | 0.00371 | 2025-12-11 12:43:51 | 1,064 | 1.931733 | 1.834417 | 2.125027 | 0.097316 | 0.290611 | 0.193295 | 0.290611 | -8.990456 | 2.922532 | 7.675955 | 3.593695 | -9.378075 | 0.004786 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.242177914624875, -0.0056169759189351, -1.765401253679708], [-0.934839588486967, 4.3629750476811, -2.2603533382824432], [-0.0799057970054427, 0.1160196742992849, 5.791541176799045]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.226347797714624, -0.004912657624038065, -1.7566250092186393], [-0.9632326578886875, 4.493061514932788, -2.327882753844672], [-0.038616434278008815, 0.07532132441819013, 5.861257753120329]], "pbc": [true, true, true], ... | 4.730727 | 7.675955 | [
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-0.031... | 6 | 6 | 0.535438 | 1.591179 | 0.535517 | 1.584934 | mattergen | mattergen_base |
mtgn_650687_Ba2Os1N2 | Ba2 Os1 N2 | Ba4 Os2 N4 | I4/mmm | 139 | 0.011261 | 2025-12-11 12:26:57 | 1,064 | 3.732805 | 3.716674 | 3.485223 | 0.016131 | 0.231451 | 0.247582 | 0.247582 | -33.721064 | 1.355777 | 1.335764 | 0.473686 | -33.665932 | 0.011091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.012973009804114, 0.0028607711442044, -1.2475464729124932], [-0.3901203297564902, 3.99457209814362, -1.2457775994810893], [0.0204036896065086, 0.019160368544897, 7.142932933064424]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031133964982093, 0.003117129716560019, -1.2528399999812598], [-0.3916625116052067, 4.012374866141727, -1.2511251478258112], [0.03303785228690469, 0.03295765782672135, 7.213604055236478]], "pbc": [true, true, true], "a... | 1.055076 | 1.355777 | [
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0.0194... | 6 | 6 | 0.486252 | 1.820975 | 0.487293 | 1.815933 | mattergen | mattergen_base |
mtgn_2937571_Ca2Te1Br2 | Ca2 Te1 Br2 | Ca6 Te3 Br6 | R-3m | 166 | 0.000419 | 2025-12-11 11:58:49 | 1,064 | 2.186725 | 2.188531 | 2.113584 | 0.001806 | 0.074947 | 0.073141 | 0.074947 | -19.700565 | 0.008071 | 0.008133 | 0.006009 | -19.88364 | 0.051592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.288326713097268, 0.0005045403124282, 0.8957563657064692], [2.0502888194133497, 3.766570489751018, 0.896938527815703], [0.1330927813160656, 0.0802310455778158, 10.128365909589364]], "pbc": [true, true, true], "a": 4.38... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316334856875598, 0.0001708145797660061, 0.9007557829651892], [2.063277766022194, 3.7914646056766528, 0.9024519775774698], [-0.00827913094644133, -0.002582812800911806, 10.86542080827554]], "pbc": [true, true, true], "... | 0.007404 | 0.008133 | [
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0.0... | 6 | 6 | 0.122847 | 0.093225 | 0.125839 | 0.095955 | mattergen | mattergen_base |
mtgn_3608720_Ca2Ga1N2 | Ca2 Ga1 N2 | Ca4 Ga2 N4 | I4/mmm | 139 | 0.016597 | 2025-12-11 11:28:05 | 1,064 | 3.151318 | 3.156031 | 3.382239 | 0.004713 | 0.226208 | 0.230921 | 0.230921 | -26.730504 | 0.095944 | 0.096086 | 0.069599 | -27.121231 | 0.004682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.417239805077074, 0.0007947965855498, -0.9519549418524074], [-0.2713596354893064, 3.4065410222105794, -0.9502750081203367], [0.0596296072096334, 0.06118556192117, 6.796029084980513]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.476624571912285, 0.0032325908062485263, -0.9705432634872427], [-0.2736569064374654, 3.466470439106551, -0.9688229512066436], [0.024806846748143627, 0.02350724513061208, 6.799860874246613]], "pbc": [true, true, true], ... | 0.08721 | 0.096086 | [
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0.042... | 6 | 6 | 1.002225 | 1.625291 | 1.157923 | 1.609809 | mattergen | mattergen_base |
mtgn_866469_Mn1Tl1Cu1Te2 | Mn1 Tl1 Cu1 Te2 | Mn2 Tl2 Cu2 Te4 | I-4m2 | 119 | -0.000765 | 2025-12-11 12:18:13 | 1,064 | 2.712386 | 2.713472 | 2.833957 | 0.001086 | 0.120485 | 0.121571 | 0.121571 | -20.754038 | 2.720889 | 2.721108 | 2.195658 | -22.828562 | 0.03741 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8599083064774633, 0.006702261329258, -1.0443955367540194], [-0.2840570666875835, 3.8473272532396625, -1.0430273333621178], [0.1820879337441864, 0.2036758441721581, 8.333869538773401]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.03640012305497, 0.004932462051560624, -1.0924595445496508], [-0.2997756915133717, 4.025568939805612, -1.0934411533852197], [0.05912151682520226, 0.06610233206906321, 8.22512460390213]], "pbc": [true, true, true], "a":... | 2.545885 | 2.721108 | [
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0.0444348... | 6 | 6 | 0.945572 | 0.577228 | 1.20051 | 0.577024 | mattergen | mattergen_base |
mtgn_1275920_Sr1Zn1Si2Au1 | Sr1 Zn1 Si2 Au1 | Sr2 Zn2 Si4 Au2 | I-4m2 | 119 | 0.000171 | 2025-12-11 13:08:08 | 1,064 | 4.074354 | 4.095554 | 5.07925 | 0.021199 | 0.983697 | 1.004896 | 1.004896 | -18.931665 | 2.540071 | 2.47737 | 1.955604 | -19.174282 | 0.005352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9926640990007227, 0.0292443184856648, -1.5530238648903891], [-0.5721942942838594, 3.951991736031159, -1.5522447519150027], [0.0164061246524458, 0.0179782077547438, 6.054230144865504]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.089810960863692, 0.005975924235410586, -1.5745738202099995], [-0.6098915858307264, 4.044835133561739, -1.5739502012555708], [-0.02472025277374387, -0.03015089586310496, 6.031127627914811]], "pbc": [true, true, true], ... | 2.324348 | 2.540071 | [
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mtgn_786356_Sr2Bi1F2 | Sr2 Bi1 F2 | Sr4 Bi2 F4 | I4/mmm | 139 | -0.000794 | 2025-12-11 10:57:06 | 1,064 | 2.069406 | 2.072043 | 2.379967 | 0.002636 | 0.307925 | 0.310561 | 0.310561 | -24.185771 | 0.037982 | 0.027581 | 0.018572 | -24.475363 | 0.000675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.944571534152507, -0.0015695666078796, -1.0714276088817367], [-0.288663127961701, 3.9251118327462455, -1.0692912202943265], [-0.0150322268788558, -0.0073129573052878, 7.760506882503923]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9425371256743564, -0.0017949949398242493, -1.071906774402145], [-0.2887055453843409, 3.9291619824194677, -1.0696538514598457], [0.007780490650379769, 0.0174356682296299, 7.847872836070434]], "pbc": [true, true, true],... | 0.028045 | 0.037982 | [
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mtgn_3340806_Sr1Zn3Ge1 | Sr1 Zn3 Ge1 | Sr2 Zn6 Ge2 | I4mm | 107 | 0.00132 | 2025-12-11 12:46:43 | 1,064 | 3.438434 | 3.438257 | 3.847018 | 0.000177 | 0.408762 | 0.408585 | 0.408762 | -11.171443 | 1.740007 | 1.759889 | 0.928628 | -11.701938 | 0.006454 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.999166337953127, 0.0040722704598042, -1.4592791928947813], [-0.539521813050644, 3.963762300334292, -1.4560611975078606], [-0.011413635314092, -0.0180129389284529, 6.231023125375639]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.120443012408324, 0.009843760068202825, -1.4942162594068458], [-0.5505134385727982, 4.086305121022656, -1.49154297353639], [-0.07838889864566052, -0.09575603040728418, 6.19708053862266]], "pbc": [true, true, true], "a"... | 1.476175 | 1.759889 | [
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mtgn_3674791_Fe1Ge1O3 | Fe1 Ge1 O3 | Fe2 Ge2 O6 | Amm2 | 38 | 0.016054 | 2025-12-11 13:13:33 | 1,064 | 1.241541 | 1.807921 | 1.866075 | 0.56638 | 0.058153 | 0.624533 | 0.624533 | -32.470647 | 2.348452 | 2.085876 | 2.745603 | -32.833046 | 0.039196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9678082010834115, 1.60230775902e-05, 0.001693854406811], [-0.000974742039273, 4.706708098625207, -2.0557114505180945], [-0.0012560989345775, -0.0955078620427998, 5.133876181583655]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0769954509169732, 0.0010684794518967325, 0.0006871596061476542], [0.00014199614708296132, 4.783481020574423, -2.0340999192706026], [-0.0019266906207858524, -0.04402670114636786, 5.201154226011778]], "pbc": [true, true... | 2.39331 | 2.745603 | [
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mtgn_3600937_Li2Ag1Rh1N1 | Li2 Ag1 Rh1 N1 | Li2 Ag1 Rh1 N1 | Pmmm | 47 | 0.002015 | 2025-12-11 10:20:42 | 1,064 | 4.930651 | 5.107062 | 2.768212 | 0.17641 | 2.33885 | 2.16244 | 2.33885 | -23.348102 | 0.849249 | 0.858008 | 0.686291 | -23.47732 | 0.001054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.721112570604213, -0.0015391155023166, 0.0113893876561422], [0.0014927177225964, 2.9444414696928245, 0.0043915105894617], [-0.0182775903245518, -0.0078892336566251, 5.712982840713444]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7756889135530907, -0.0016598022308748786, 0.011087107553139512], [0.0014543518941292932, 3.0367059646739056, 0.004543297093193215], [-0.019336832712055604, -0.008008915274225379, 5.819677750821725]], "pbc": [true, tru... | 0.797849 | 0.858008 | [
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0.0089821... | 6 | 6 | 0.917545 | 1.178267 | 0.905268 | 1.225688 | mattergen | mattergen_base |
mtgn_3603009_Ba1Mg3Sb1 | Ba1 Mg3 Sb1 | Ba2 Mg6 Sb2 | I4mm | 107 | null | 2025-12-11 12:39:34 | 1,064 | 3.142736 | 3.148276 | 3.925577 | 0.00554 | 0.777301 | 0.782841 | 0.782841 | -12.511323 | 3.023258 | 2.979218 | 2.178062 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500331004361081, 0.0096964130398398, -1.5626105383190143], [-0.5493820988381796, 4.465167992393457, -1.5670337659844409], [0.0120860801578656, 0.0207664623293038, 7.272929125989482]], "pbc": [true, true, true], "a": 4... | null | 2.726846 | 3.023258 | null | [
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-0.... | null | 6 | null | null | 0.380174 | 0.358219 | mattergen | mattergen_base |
mtgn_3699594_K1Li1Sn1Bi2 | K1 Li1 Sn1 Bi2 | K2 Li2 Sn2 Bi4 | I-4m2 | 119 | -0.001026 | 2025-12-11 10:23:34 | 1,064 | 4.174588 | 4.254798 | 5.420175 | 0.08021 | 1.165377 | 1.245587 | 1.245587 | -16.118196 | 1.248794 | 1.284291 | 1.877818 | -16.340548 | 0.019585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.594154430203481, 0.0002830904853027, -1.5557769495488556], [-0.5203808014749458, 4.564901105630123, -1.5540969422989759], [0.0284276420538171, 0.0296256409745545, 7.735648238350577]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275688064893786, 0.000670679709053002, -1.4383143047685554], [-0.4837560103831464, 4.248165995610886, -1.4363297263138386], [0.5014059145064583, 0.5597039734102671, 8.563025030849573]], "pbc": [true, true, true], "a":... | 1.470301 | 1.877818 | [
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0.00... | 1 | 1 | 0.752852 | 1.92671 | 0.764998 | 2.035209 | mattergen | mattergen_base |
mtgn_991754_Ge1S4 | Ge1 S4 | Ge1 S4 | Pmm2 | 25 | 0.019481 | 2025-12-11 12:49:42 | 1,064 | 2.457287 | 2.559267 | 2.828361 | 0.10198 | 0.269093 | 0.371074 | 0.371074 | -20.829251 | 0.106113 | 0.157955 | 0.143263 | -21.483887 | 0.048408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4701117704417044, -0.0016362483342033, -0.0034920567623047], [-0.0075008861016136, 5.47894497703145, -0.0611332008852126], [0.0089434314839457, 0.065628539826161, 6.910104296963611]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5554903486266793, 0.0009936054698534609, -0.004607623432997977], [-0.003206198538149371, 5.882307710415868, -0.07786621325100451], [0.006811461378027401, 0.04600434582050588, 6.673905118521015]], "pbc": [true, true, t... | 0.135777 | 0.157955 | [
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-0.0277403... | 6 | 6 | 0.300918 | 0.13205 | 0.327316 | 0.118875 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3356351_Sr2H1S1N1 | Sr2 H1 S1 N1 | Sr2 H1 S1 N1 | Pmm2 | 25 | null | 2025-12-11 11:09:20 | 1,064 | 2.322263 | 2.199852 | 2.234965 | 0.12241 | 0.035113 | 0.087298 | 0.12241 | -25.194944 | 0.010184 | 0.007046 | 0.008233 | -25.287426 | 0.001902 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.263088376522244, 0.0033528181540453, -0.0013288350536187], [-0.0064717181495736, 4.206484248961626, 0.0004074919231951], [0.0015155299257105, 0.0040534148812161, 5.667273335030478]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.300471503743141, 0.0019313789845714759, -0.0012243744495871035], [-0.007967329405566511, 4.247995669470261, 0.00027247013734920257], [0.0016731354056444842, 0.003910141687062669, 5.6874922755296495]], "pbc": [true, tr... | 0.008488 | 0.010184 | [
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0.... | 6 | 6 | 0.129743 | 0.064609 | 0.130241 | 0.065724 | mattergen | mattergen_base |
mtgn_1388890_Be1P1Pt4 | Be1 P1 Pt4 | Be1 P1 Pt4 | P4/mmm | 123 | -0.00159 | 2025-12-11 10:23:27 | 1,064 | 6.500433 | 6.509026 | 4.731445 | 0.008593 | 1.777582 | 1.768988 | 1.777582 | -36.566096 | 1.818194 | 1.817092 | 1.215717 | -36.3671 | 0.001247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9142836470264255, 0.0018051399785646, -0.0021782853664587], [-0.0015393038801952, 3.9177825342676558, -0.0075874593665154], [0.0015938385436767, 0.0058744077787377, 5.522849140875671]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.963004577762073, 0.001668644903383411, -0.0020111654296848616], [-0.0017166625950584757, 3.964370338031937, -0.007081743694208281], [0.0019068754716896005, 0.006860965142562384, 5.630436626082572]], "pbc": [true, true... | 1.617001 | 1.818194 | [
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0.07859... | 6 | 6 | 1.473397 | 2.284061 | 1.341764 | 2.187014 | mattergen | mattergen_base |
mtgn_666755_Cs1Zn1In1Sb2 | Cs1 Zn1 In1 Sb2 | Cs2 Zn2 In2 Sb4 | I-4m2 | 119 | 0.000362 | 2025-12-11 13:40:30 | 1,064 | 4.076922 | 4.51223 | 3.994753 | 0.435309 | 0.517477 | 0.082169 | 0.517477 | -14.117969 | 0.402853 | 0.33797 | 0.278841 | -14.483313 | 0.008894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.385219379832077, -0.0049645523602302, -1.1877206566663392], [-0.3128472268289906, 4.45257914424571, -1.1837498132319026], [-0.0168220390133017, -0.0325977866940828, 8.653697638319212]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.54362123853437, -0.006565090305539148, -1.2276514229795086], [-0.3268011634212598, 4.551789423797315, -1.2277676299478233], [-0.13844674735883408, -0.17068669170906092, 8.496290714515844]], "pbc": [true, true, true], ... | 0.339888 | 0.402853 | [
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mtgn_3655755_Mg2Rh3Pb1 | Mg2 Rh3 Pb1 | Mg2 Rh3 Pb1 | P-3m1 | 164 | 0.000009 | 2025-12-11 09:42:41 | 1,064 | 4.571254 | 4.571028 | 4.168697 | 0.000226 | 0.402332 | 0.402558 | 0.402558 | -30.786172 | 2.08189 | 2.08161 | 3.637504 | -31.334396 | 0.006433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.469335661907392, 0.0032897117151122, -0.0006407827329256], [-2.2369622323477, 3.8687958353020755, -0.0088141441723094], [0.0013807377752844, 0.0128029615196839, 5.436587363096532]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.526125203352277, 0.0031574963409029735, -0.000577789448168738], [-2.265536163733066, 3.917003455358601, -0.008222545852293947], [0.0014907783192950948, 0.014095364644265652, 5.546526943573619]], "pbc": [true, true, tr... | 2.600335 | 3.637504 | [
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0.0322242489... | 6 | 6 | 0.781398 | 0.115131 | 0.654839 | 0.100909 | mattergen | mattergen_base |
mtgn_740149_Sr2Hg1Sb2 | Sr2 Hg1 Sb2 | Sr6 Hg3 Sb6 | R3m | 160 | 0.001991 | 2025-12-11 11:14:00 | 1,064 | 3.95439 | 4.039199 | 4.74816 | 0.084809 | 0.708961 | 0.79377 | 0.79377 | -15.566431 | 0.988787 | 0.923488 | 2.104763 | -15.809461 | 0.027086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.703049633043906, -0.0017041426698069, 1.4509014166479013], [2.1200610870755687, 4.199413169996987, 1.4515136305485705], [-0.0010441600989438, -0.0028295922926013, 8.397095262205019]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.744146808414883, 0.003596627447855469, 1.4583092992229894], [2.143266881994776, 4.232785095812784, 1.4591539364565471], [0.0041742706405110686, 0.0008317144603282715, 8.42249917433047]], "pbc": [true, true, true], "a"... | 1.339012 | 2.104763 | [
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0.033046... | 1 | 1 | 1.338242 | 1.022915 | 1.256693 | 1.060706 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3455688_Ba1Li1In1As2 | Ba1 Li1 In1 As2 | Ba2 Li2 In2 As4 | I-4m2 | 119 | -0.008421 | 2025-12-11 12:25:27 | 1,064 | 4.054932 | 4.050508 | 3.755187 | 0.004424 | 0.295322 | 0.299746 | 0.299746 | -19.550248 | 1.038353 | 1.028649 | 0.680166 | -19.809116 | 0.010758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.089296973585344, 0.0045097245481717, -1.2217364005407605], [-0.3656675648740041, 4.0726300284014, -1.2214601251649126], [0.0197537003086819, 0.0206589009738242, 7.5549719184539414]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.095076264712489, 0.0034977115632541704, -1.2210479307955227], [-0.3672032123932914, 4.07809635269179, -1.2207871416735394], [0.08002667082460795, 0.08663687231620194, 7.75273561381167]], "pbc": [true, true, true], "a"... | 0.915722 | 1.038353 | [
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0.0379434129... | 1 | 1 | 0.211023 | 0.498612 | 0.200358 | 0.488703 | mattergen | mattergen_base |
mtgn_3352540_Mg2Ge1Pt2 | Mg2 Ge1 Pt2 | Mg4 Ge2 Pt4 | Immm | 71 | 0.000517 | 2025-12-11 11:05:51 | 1,064 | 3.213389 | 3.026295 | 2.715302 | 0.187094 | 0.310993 | 0.498088 | 0.498088 | -23.131487 | 2.60426 | 2.373744 | 2.580303 | -23.46978 | 0.003133 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.757140933135056, -0.0023462789719929, -1.6063893092097503], [-1.2019523380500297, 4.471825569452082, -2.8175625016263495], [-0.0108743641132377, -0.0275359157919446, 5.174947324703568]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.728549389088993, -0.0012186984164049548, -1.5923916838325127], [-1.229564334649326, 4.574647609375111, -2.8822698078783393], [0.058585332801891585, -0.010168302932558524, 5.2926332734775]], "pbc": [true, true, true], ... | 2.519436 | 2.60426 | [
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0.03184758943... | 6 | 6 | 1.961798 | 1.077809 | 1.872986 | 0.902345 | mattergen | mattergen_base |
mtgn_3378848_Ba2Ge1Rh1Br1 | Ba2 Ge1 Rh1 Br1 | Ba6 Ge3 Rh3 Br3 | R3m | 160 | null | 2025-12-11 11:56:09 | 1,064 | 2.610834 | 2.433744 | 2.998727 | 0.17709 | 0.564984 | 0.387894 | 0.564984 | -22.681767 | 4.066479 | 4.297803 | 0.755821 | -22.892212 | 0.004163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2725613160621165, -0.0171454301695059, 0.9940766390676343], [1.9915618068277918, 3.779527172239744, 0.9944012078080825], [0.0064920042432634, 0.0038360434601642, 9.465277843115604]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.323582585352468, 0.00190219843093198, 1.0129514330024774], [2.032440023157989, 3.818302482786423, 1.0130412682825174], [0.02545876337972258, 0.014610717632389214, 9.564211679960033]], "pbc": [true, true, true], "a": 4... | 3.040034 | 4.297803 | [
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0.0063... | [
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0.0063... | 6 | 6 | 0.812067 | 1.251205 | 0.805742 | 1.233069 | mattergen | mattergen_base |
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