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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3302912_Rb1Ca1Ga1F6 | Rb1 Ca1 Ga1 F6 | Rb1 Ca1 Ga1 F6 | P312 | 149 | 0.000881 | 2025-12-15 03:09:42 | 1,064 | 1.420387 | 1.437428 | 1.437463 | 0.017041 | 0.000035 | 0.017076 | 0.017076 | -45.014113 | 0.000528 | 0.000591 | 0.000591 | -45.534447 | 0.004933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.80624842770615, -0.0021573686537581, 0.0061344852795078], [0.0024974007362101, 4.954061963782439, 2.860460353720599], [-0.0032993291290761, 0.0004335844267816, 5.720894418947396]], "pbc": [true, true, true], "a": 5.80... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.885745204029498, -0.0032145444122595665, 0.005348010902593767], [0.001237637870540212, 4.975594980130037, 2.871935504759718], [-0.00414269011103793, 0.0005473940754149693, 5.74365266958513]], "pbc": [true, true, true]... | 0.00057 | 0.000591 | [
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-0.14... | 9 | 9 | 0.007108 | -0.015917 | 0.00518 | -0.01546 | mattergen | mattergen_base |
mtgn_3659018_Ru1Pb1F6 | Ru1 Pb1 F6 | Ru4 Pb4 F24 | Fm-3m | 225 | 0.001348 | 2025-12-15 02:15:05 | 1,064 | 1.744591 | 1.745875 | 1.745536 | 0.001284 | 0.000339 | 0.000945 | 0.001284 | -39.701964 | 0.014043 | 0.013346 | 0.014007 | -40.060814 | 0.003016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3365415399552045, -0.0026418181992673, 3.0678385347338306], [1.7830853065739412, 5.009296622978441, 3.0715924612840646], [0.0066142686126422, 0.0040133646265171, 6.15898045320926]], "pbc": [true, true, true], "a": 6.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.390955715135058, -0.0017384746817294843, 3.0984034525619784], [1.802997050071424, 5.076887549761535, 3.1007219035620874], [0.004498718088471659, 0.000710044675492103, 6.224133512696048]], "pbc": [true, true, true], "a... | 0.013799 | 0.014043 | [
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-0.108542... | 6 | 6 | 0.114018 | -0.005477 | 0.133035 | -0.000638 | mattergen | mattergen_base |
mtgn_3553275_Mn2Zn1Cr1N4 | Mn2 Zn1 Cr1 N4 | Mn4 Zn2 Cr2 N8 | I-42m | 121 | 0.008893 | 2025-12-15 09:16:59 | 1,064 | 3.805093 | 3.812684 | 3.973493 | 0.00759 | 0.16081 | 0.1684 | 0.1684 | -63.273406 | 4.426843 | 4.381376 | 4.412692 | -64.146606 | 0.004896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.025289838390514, 0.0050492461922062, -1.8198880990299278], [-0.8199931113123843, 3.943667439071582, -1.8164475742156887], [-0.0072484940809054, -0.0148127993009796, 5.346748615433823]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.029615096012718, 0.0021926182042868825, -1.8221326510548896], [-0.8237390388862539, 3.9467583447394055, -1.8188255113815093], [-0.0012214180017288759, -0.007604008761124755, 5.366685535245808]], "pbc": [true, true, tr... | 4.40697 | 4.426843 | [
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0.054643847500... | 6 | 6 | 0.907056 | 0.259391 | 0.913217 | 0.25786 | mattergen | mattergen_base |
mtgn_2860758_Li1Mg2Mn1O4 | Li1 Mg2 Mn1 O4 | Li1 Mg2 Mn1 O4 | P1 | 1 | 0.000753 | 2025-12-15 06:12:01 | 1,064 | 2.291445 | 2.193725 | 2.395039 | 0.097719 | 0.201313 | 0.103594 | 0.201313 | -51.867564 | 0.329574 | 0.05771 | 0.234756 | -50.193626 | 0.009996 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0145187088557344, -0.0810676651117912, 0.0609217553932811], [-1.6580512655468818, 4.886352713058594, -1.0559732911778172], [0.1076476448889292, 0.0005543962547423, 5.071998593539182]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0447447793740907, -0.06965697897861488, 0.05416450078947441], [-1.6527325152894017, 4.931014224251796, -1.050493207766826], [0.09632627586394864, 0.01880661724891246, 5.147323676243107]], "pbc": [true, true, true], "a... | 0.207347 | 0.329574 | [
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0.014642026... | [
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0.... | 6 | 6 | 0.523641 | 0.156539 | 0.52618 | 0.161553 | mattergen | mattergen_base |
mtgn_3044281_Mg1Sc2Ti1N4 | Mg1 Sc2 Ti1 N4 | Mg1 Sc2 Ti1 N4 | P2/m | 10 | 0.005215 | 2025-12-15 04:03:18 | 1,064 | 3.603318 | 4.038256 | 4.178011 | 0.434938 | 0.139756 | 0.574693 | 0.574693 | -67.51951 | 0.361389 | 0.331678 | 0.348108 | -67.897224 | 0.002811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0921915521339267, 0.0012153049424058, -0.000198935713648], [-0.0020913919040538, 5.022071301177377, -1.7386231418504996], [0.0004617310690792, -0.0095548740526438, 5.348701706984173]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.12968893152282, 0.0012886591478960439, -0.00013345067902334687], [-0.0020533641848895366, 5.068863753689359, -1.7510408862865972], [0.0005817817344828812, -0.003926693355262793, 5.403417812826238]], "pbc": [true, true... | 0.347058 | 0.361389 | [
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0.073086112... | [
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0.080380056... | 6 | 6 | -0.109988 | 0.036294 | -0.113724 | 0.012535 | mattergen | mattergen_base |
mtgn_3616597_Ag2B2S4 | Ag2 B2 S4 | Ag2 B2 S4 | P4_2/m | 84 | 0.003371 | 2025-12-15 01:19:28 | 1,064 | 2.219107 | 2.143206 | 2.143649 | 0.075902 | 0.000443 | 0.075459 | 0.075902 | -37.496409 | 0.006129 | 0.005482 | 0.005481 | -37.58511 | 0.021465 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.17223997734513, -0.013727045750701, -0.002197942296098], [0.0148181828158464, 6.244781667000494, 0.0582437814353456], [-0.0021383302378056, -0.0500563895517172, 6.243948111972232]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.155549957316505, -0.011721359147936601, -0.0012963335652439853], [0.01783365163277892, 6.475462137916323, 0.06272816528717569], [-0.0009545656305453017, -0.04955355621327414, 6.472027205444279]], "pbc": [true, true, t... | 0.005697 | 0.006129 | [
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-0.005854... | 6 | 6 | 0.251544 | 0.082126 | 0.239709 | 0.08153 | mattergen | mattergen_base |
mtgn_869428_Mn3Si3Rh3 | Mn3 Si3 Rh3 | Mn6 Si6 Rh6 | Amm2 | 38 | 0.000611 | 2025-12-15 09:03:52 | 1,064 | 5.045522 | 5.064039 | 4.893321 | 0.018517 | 0.170718 | 0.152201 | 0.170718 | -68.361773 | 3.639504 | 5.308935 | 5.179284 | -70.938042 | 0.026005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5668750562289033, 0.0019547191337469, -0.0017134155127501], [-0.0043687583017092, 5.306255186168634, -3.1663211163258245], [0.0029877061661438, -0.0895614502773806, 6.178748820981585]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.508736382769344, 0.0019740561732371777, -0.0016882758599990574], [-0.00444475050243654, 5.5438094937718905, -3.200418805865704], [0.0030256297469711834, -0.000697887426508236, 6.400918441289667]], "pbc": [true, true, ... | 4.709241 | 5.308935 | [
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-0.025921111104... | 6 | 6 | 0.567839 | 0.099368 | 0.517801 | 0.100304 | mattergen | mattergen_base |
mtgn_2928603_Ba1Tl1Ga1F6 | Ba1 Tl1 Ga1 F6 | Ba1 Tl1 Ga1 F6 | P3m1 | 156 | 0.000405 | 2025-12-15 06:57:27 | 1,064 | 1.706752 | 1.734158 | 1.734244 | 0.027406 | 0.000086 | 0.027492 | 0.027492 | -44.240006 | 0.001699 | 0.001874 | 0.001874 | -44.68021 | 0.007332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.706788539170054, -0.0027642604335894, 0.0039413430314492], [0.0030953576182253, 5.019325287732106, -2.8959722280071376], [-0.0043456068902737, -0.0019469485043288, 5.7949523709298]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.764484220734549, -0.0016330775679727647, 0.003156767683325657], [0.004870316065947149, 5.061079306468407, -2.9194789445990263], [-0.005407188944540708, -0.0013712195458554328, 5.843017796821535]], "pbc": [true, true, ... | 0.001816 | 0.001874 | [
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mtgn_3361702_Na1Tl1Ni1Cl4 | Na1 Tl1 Ni1 Cl4 | Na2 Tl2 Ni2 Cl8 | I-4 | 82 | 0.01094 | 2025-12-15 01:00:28 | 1,064 | 1.9851 | 1.929292 | 1.924563 | 0.055808 | 0.004729 | 0.060537 | 0.060537 | -23.472568 | 0.059342 | 0.051651 | 0.051414 | -23.806284 | 0.013654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.841671199581426, -0.0155428145613086, -3.7289937384750065], [-2.363535560698829, 5.3471918234571145, -3.725066912765679], [0.0287049828364137, 0.0398498375192727, 6.478262302745571]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.887796145563119, -0.013962169778042129, -3.7555871658243447], [-2.3824149585769683, 5.388765793501948, -3.7544102950869416], [-0.00036658466991843316, -0.007992605737199805, 6.4788159441261834]], "pbc": [true, true, t... | 0.054136 | 0.059342 | [
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-0.019... | 6 | 6 | 0.058234 | 0.055824 | 0.059501 | 0.058932 | mattergen | mattergen_base |
mtgn_655469_Mg6In1Pb1 | Mg6 In1 Pb1 | Mg6 In1 Pb1 | P-6m2 | 187 | -0.000023 | 2025-12-15 02:03:23 | 1,064 | 2.721735 | 5.420862 | 5.420764 | 2.699127 | 0.000098 | 2.699029 | 2.699127 | -15.426732 | 4.251075 | 7.768857 | 7.767199 | -16.296211 | 0.007539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.239023708445905, -0.0073107225659888, -0.0014902956046075], [0.0109802261155544, 5.495547858307491, -3.1603866802821385], [-0.0012092939731436, -0.0086808143343452, 6.340908926931143]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.225053628359315, -0.007496118784470874, -0.0003417570672415821], [0.010166642038822421, 5.583124293456393, -3.210765338902848], [0.00020887342128632868, -0.00928239680577802, 6.441186460674142]], "pbc": [true, true, t... | 6.59571 | 7.768857 | [
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-0.02206863... | 6 | 6 | 0.267038 | 0.626271 | 0.267426 | 0.600665 | mattergen | mattergen_base |
mtgn_750484_Rb6Sb2 | Rb6 Sb2 | Rb6 Sb2 | Pmmn | 59 | 0.001624 | 2025-12-15 02:05:15 | 1,064 | 3.085864 | 3.278121 | 3.125924 | 0.192257 | 0.152198 | 0.040059 | 0.192257 | -16.556672 | 0.566179 | 0.347821 | 0.234731 | -16.745028 | 0.059865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.289385965793242, -0.0128277635471569, -0.0033661735895621], [0.0118624147543643, 6.559654055931602, 0.0061502822647131], [0.0039516288730709, -0.0063779778350687, 8.550380184779982]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.343884126647434, -0.007433217940492652, -0.003028321917365119], [0.019018454569247084, 7.262441642229415, 0.0033498476417682926], [0.004239947831774483, -0.010616110706111546, 8.166923791147115]], "pbc": [true, true, ... | 0.38291 | 0.566179 | [
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-0.0858... | 1 | 1 | 0.081147 | 0.565128 | 0.023908 | 0.497989 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3687036_Be2Ag2Te4 | Be2 Ag2 Te4 | Be2 Ag2 Te4 | Pmc2_1 | 26 | 0.00846 | 2025-12-15 09:48:27 | 1,064 | 2.767691 | 2.592682 | 2.828377 | 0.175009 | 0.235695 | 0.060685 | 0.235695 | -26.504853 | 3.569582 | 0.79599 | 1.477773 | -26.739283 | 0.018036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8397007187751555, -0.0017888469190757, -0.0009505448566922], [0.0015248814683958, 7.089846012245953, -0.0039033280756729], [0.0032074461832227, 0.0149161928321956, 7.515612892470903]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.140089128964104, -0.0016483476054212627, -0.001024775958015079], [0.0019069104814680886, 7.011159435617587, -0.007183718627989148], [0.003341145743736109, 0.01132108502117874, 7.536107988874515]], "pbc": [true, true, ... | 1.947782 | 3.569582 | [
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0.0510779261... | 1 | 1 | 0.091596 | 0.209087 | 0.130244 | 0.272344 | mattergen | mattergen_base |
mtgn_755106_Y3Cu2Ge4 | Y3 Cu2 Ge4 | Y6 Cu4 Ge8 | C2/m | 12 | -0.000119 | 2025-12-15 02:05:53 | 1,064 | 4.589239 | 4.592332 | 5.279793 | 0.003093 | 0.687461 | 0.690554 | 0.690554 | -50.86794 | 2.674082 | 2.398335 | 2.540554 | -52.107304 | 0.021633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.182267396184579, 0.0020686943213742, -0.0019066953713708], [-2.090613774940915, 5.027792623712289, -1.5556034208572547], [0.0028684283499759, 0.0378629721673579, 8.113013221213746]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254406026611302, 0.0005760894660351494, -0.0016810968036355075], [-2.1285274169875987, 5.018144229812419, -1.5703237053932044], [0.003380787617230684, 0.04868935625780459, 8.224514991145446]], "pbc": [true, true, true... | 2.537657 | 2.674082 | [
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0.024587... | 6 | 6 | 0.277951 | 2.261778 | 0.28226 | 2.24002 | mattergen | mattergen_base |
mtgn_3585693_Ti2Nb1Ge6 | Ti2 Nb1 Ge6 | Ti4 Nb2 Ge12 | C222 | 21 | -0.000002 | 2025-12-15 09:22:01 | 1,064 | 4.837101 | 4.949672 | 5.475218 | 0.112571 | 0.525546 | 0.638117 | 0.638117 | -56.276662 | 2.270627 | 2.363631 | 2.600828 | -56.533852 | 0.004246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912634333371916, 0.0190052697065636, -0.0069666366789326], [-2.4643578185585793, 4.249960661344173, -0.0030265511527985], [0.0097856209289663, 0.0100946989925752, 6.757064009006971]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0422582713396205, 0.021664504104710405, -0.00714319670437955], [-2.5275204653170475, 4.363350031355167, -0.0034313220084759293], [0.009707149236931563, 0.009461675355318151, 6.68131292350916]], "pbc": [true, true, tru... | 2.411695 | 2.600828 | [
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0.1419107573... | 6 | 6 | 0.701135 | 1.758708 | 0.832623 | 1.769255 | mattergen | mattergen_base |
mtgn_1319432_Li1Mg1Cr2N4 | Li1 Mg1 Cr2 N4 | Li2 Mg2 Cr4 N8 | I-4 | 82 | null | 2025-12-15 07:16:16 | 1,064 | 2.888299 | 2.952835 | 3.286251 | 0.064536 | 0.333416 | 0.397952 | 0.397952 | -60.209586 | 2.080931 | 2.151729 | 2.458668 | -60.540951 | 0.004025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.168150850622895, 0.0035553502625642, -1.9825495050518245], [-0.9467435807592218, 4.056316789982911, -1.9849565272443481], [-0.0086410378256856, -0.0050930008220233, 5.3557568668967015]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1590083343688, 0.003773137716757403, -1.9790204845948722], [-0.9453174128632569, 4.050195037929503, -1.9832468345849827], [0.027753611888474073, 0.03845772491590409, 5.422778555815445]], "pbc": [true, true, true], "a"... | 2.230442 | 2.458668 | [
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-0.018295... | 6 | 6 | 0.472908 | 0.062218 | 0.487409 | 0.06712 | mattergen | mattergen_base |
mtgn_3368060_Pt2S4Br2 | Pt2 S4 Br2 | Pt4 S8 Br4 | C2/m | 12 | -0.003503 | 2025-12-15 07:03:39 | 1,064 | 4.871184 | 3.788807 | 4.377587 | 1.082377 | 0.58878 | 0.493597 | 1.082377 | -34.136398 | 1.275983 | 0.5237 | 0.874626 | -34.308903 | 0.057358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.527584242988077, 0.0037668956409087, 0.8756275538919362], [1.4806159617583343, 6.503336284405706, 1.5549849670551004], [0.0324186168225404, 0.0517258029067245, 7.410905955760999]], "pbc": [true, true, true], "a": 3.63... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5308042909021733, 0.0021827880595755855, 0.8764824338288822], [1.461967668279357, 7.226154157360624, 1.6234134647233855], [0.022013661005525664, 0.13557521533193953, 7.45969255806677]], "pbc": [true, true, true], "a":... | 0.891436 | 1.275983 | [
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0.10636... | 6 | 6 | 1.321063 | 0.393038 | 1.312164 | 0.493252 | mattergen | mattergen_base |
mtgn_758792_Mn8N1 | Mn8 N1 | Mn32 N4 | Fm-3m | 225 | 0.002983 | 2025-12-15 06:57:58 | 1,064 | 5.120432 | 5.120393 | 5.119357 | 0.000039 | 0.001036 | 0.001075 | 0.001075 | -80.678326 | 5.644973 | 5.644557 | 5.64569 | -82.132477 | 0.007022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.354440919435613, 0.0011951312576735, 2.5162899120697655], [1.4506546818976165, 4.107505253631687, 2.513655033823733], [-0.0021830042922438, 0.0020652415705308, 5.0292290661760655]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.418591941391072, 0.0010885594481117105, 2.553283934868938], [1.471540998227566, 4.168523381000523, 2.5512470219790955], [-0.002628614191116195, 0.0025841301655806217, 5.103883009581449]], "pbc": [true, true, true], "a... | 5.645073 | 5.64569 | [
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-0.06267126074271... | 6 | 6 | 1.084421 | 2.25973 | 1.062644 | 2.357733 | mattergen | mattergen_base |
mtgn_3348218_V1Br7 | V1 Br7 | V1 Br7 | P1 | 1 | 0.005452 | 2025-12-15 08:19:14 | 1,064 | 3.491613 | 3.358948 | 2.980911 | 0.132665 | 0.378037 | 0.510702 | 0.510702 | -24.2693 | 1.059181 | 0.861936 | 1.081079 | -24.480587 | 0.062764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.379550113749926, -0.2119148676534295, -0.8880421090309212], [-3.5409660007268937, 5.963850615965445, -3.153551653620865], [0.162276157703661, -0.1628847757857079, 7.100487900664558]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.781120661706705, 0.033531372178727085, -1.079719352280033], [-3.4535925815397617, 6.27872061833268, -3.3414513373266725], [0.05835881652497478, -0.08608623482011843, 7.819036231969259]], "pbc": [true, true, true], "a"... | 1.000732 | 1.081079 | [
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0.0279... | 6 | 6 | 0.300342 | -0.044747 | 0.4506 | -0.04597 | mattergen | mattergen_base |
mtgn_2851789_Br2Cl2O4 | Br2 Cl2 O4 | Br2 Cl2 O4 | P1 | 1 | 0.024708 | 2025-12-15 05:06:00 | 1,064 | 1.039589 | 1.545445 | 1.377001 | 0.505855 | 0.168444 | 0.337412 | 0.505855 | -25.298867 | 1.991267 | 2.466313 | 3.525597 | -25.581047 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.245836739246813, -0.1059120755031803, 0.80541188777692], [-0.0507462163362961, 5.673122476868521, -1.2933386346447935], [0.1318421848020497, -0.1477038840662047, 6.31618748341865]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.832559406981824, -0.12233618507277394, 0.38390898660936273], [0.020836402259227352, 6.45582477546782, -1.107154077945429], [-0.3870541524348233, 0.08865733657932671, 6.632858649213582]], "pbc": [true, true, true], "a"... | 2.661059 | 3.525597 | [
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-0.0... | 6 | 6 | 0.462125 | 0.122957 | 0.466011 | 0.177819 | mattergen | mattergen_base |
mtgn_3054029_Mg3Hg1S4 | Mg3 Hg1 S4 | Mg6 Hg2 S8 | Amm2 | 38 | 0.001072 | 2025-12-15 02:22:04 | 1,064 | 2.485725 | 2.440794 | 2.439031 | 0.044931 | 0.001764 | 0.046694 | 0.046694 | -29.89201 | 0.030494 | 0.016654 | 0.016482 | -30.260094 | 0.001937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.047309160178051, -0.0077332105209457, 0.0071116869847153], [0.0175062055139213, 6.589389993025063, -2.283612875617817], [-0.011357845002245, -0.0161079088139091, 6.97337486491978]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.096518197577988, -0.007463096995924881, 0.008160557709112231], [0.017762642103274304, 6.663559896529516, -2.314412186512074], [-0.009844848367011837, -0.019526867469863696, 7.058096329816178]], "pbc": [true, true, tru... | 0.02121 | 0.030494 | [
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0.032514... | 6 | 6 | 0.035894 | 0.049256 | 0.048401 | 0.054802 | mattergen | mattergen_base |
mtgn_655435_Ag2Ge1Pb1S4 | Ag2 Ge1 Pb1 S4 | Ag8 Ge4 Pb4 S16 | Fmm2 | 42 | 0.001294 | 2025-12-15 02:50:45 | 1,064 | 3.263375 | 3.114465 | 2.953908 | 0.148911 | 0.160557 | 0.309468 | 0.309468 | -32.286624 | 0.055847 | 0.044614 | 0.031162 | -32.782082 | 0.015191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5861483500321425, -0.0661133754495946, -2.36540557108677], [-1.9342281556369019, 5.238273704342907, -2.375926360122764], [-0.0143000567364231, -0.0099708458420089, 6.571703725764015]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.716223067560607, 0.02237655126040207, -2.478733104180607], [-1.892692333972729, 5.391614643149373, -2.4853895224831217], [-0.13993457992432554, -0.18322235099963285, 6.5958373967928905]], "pbc": [true, true, true], "a... | 0.043875 | 0.055847 | [
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0.014857... | 6 | 6 | 0.073328 | 0.16036 | 0.073515 | 0.169472 | mattergen | mattergen_base |
mtgn_3589862_Ba2Li2H5 | Ba2 Li2 H5 | Ba4 Li4 H10 | Amm2 | 38 | 0.006735 | 2025-12-15 05:37:51 | 1,064 | 2.711421 | 2.302063 | 2.394374 | 0.409358 | 0.092311 | 0.317047 | 0.409358 | -28.303722 | 0.182764 | 0.024369 | 0.026959 | -28.239124 | 0.008433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.708753003775064, 0.0033165607567982, -0.0021387111507812], [-0.0046575368910582, 4.891725309462646, -2.759925589745469], [0.0022091013755754, -0.0111287723822488, 5.616734478107132]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.765067794562204, 0.0030038466918477116, -0.0024420746687799496], [-0.004892945827903853, 4.931396398151522, -2.7708234215476866], [0.001884887881971874, -0.0009624356679309579, 5.657092229459101]], "pbc": [true, true,... | 0.078031 | 0.182764 | [
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-0.0444686... | 6 | 6 | 0.376405 | 1.105474 | 0.343597 | 1.069305 | mattergen | mattergen_base |
mtgn_2883946_Ti6Mo3 | Ti6 Mo3 | Ti2 Mo1 | P-3m1 | 164 | 0.000009 | 2025-12-15 09:31:32 | 1,064 | 3.855649 | 5.081153 | 5.085712 | 1.225504 | 0.004559 | 1.230063 | 1.230063 | -80.056287 | 3.622931 | 5.318055 | 5.315991 | -80.746933 | 0.003599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.795914910096325, -7.75114639375e-05, -0.0002175674167481], [0.0007569158085456, 6.579362315996613, -3.78933783354891], [-0.0001143118032052, -0.0074642157527272, 7.591869587225087]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8858579285824377, 0.0008453341256209175, -0.0018246257607163264], [0.005214127949060853, 6.666410403556811, -3.8350991270526245], [-0.004530362244276499, -0.012316285209336567, 7.675300370266253]], "pbc": [true, true,... | 4.752326 | 5.318055 | [
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mtgn_3399388_Ir1F6 | Ir1 F6 | Ir1 F6 | P-31m | 162 | 0.000022 | 2025-12-15 00:51:42 | 1,064 | 2.170646 | 2.155151 | 2.155198 | 0.015495 | 0.000046 | 0.015448 | 0.015495 | -29.76918 | 0.017437 | 0.016658 | 0.016657 | -30.314661 | 0.041625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.793292874475859, -0.0172672215622126, 0.0127922286622375], [0.0291773302312469, 4.402106098525537, -2.5114973280239425], [-0.0104583802366374, -0.0221867811544679, 5.072107834426884]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.13032707781879, -0.012904513830349018, 0.011329275586801914], [0.037361670182679343, 4.6708291649624805, -2.662352662409133], [-0.013577414346887818, -0.019326637646176606, 5.384152595939248]], "pbc": [true, true, tru... | 0.016917 | 0.017437 | [
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-0.1067036... | 6 | 6 | 0.403242 | 0.245835 | 0.343902 | 0.544997 | mattergen | mattergen_base |
mtgn_870673_Ni1Hg1I1O6 | Ni1 Hg1 I1 O6 | Ni1 Hg1 I1 O6 | P312 | 149 | 0.017933 | 2025-12-15 06:00:17 | 1,064 | 2.85599 | 3.274627 | 3.309382 | 0.418637 | 0.034755 | 0.453392 | 0.453392 | -40.301133 | 0.209717 | 0.530457 | 0.547277 | -37.68821 | 0.016302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.993354189902902, -0.0014150584715152, 0.0033587570854528], [0.0008499585064055, 4.430773872503558, -2.560322762275505], [0.0011928751223468, 0.0005807523094116, 5.112501941322948]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.948616489422449, 0.0005696843289686615, 0.0024049786606305974], [0.0030845143179286175, 4.494233472628808, -2.5983747891988003], [0.0001657454345862014, 0.002403310107360876, 5.191626934325451]], "pbc": [true, true, t... | 0.429151 | 0.547277 | [
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-0.153... | 6 | 6 | 0.224122 | 0.115062 | 0.232641 | 0.125624 | mattergen | mattergen_base |
mtgn_1284326_Cs1Ti1Tl1Br6 | Cs1 Ti1 Tl1 Br6 | Cs1 Ti1 Tl1 Br6 | P3m1 | 156 | 0.001656 | 2025-12-15 10:23:53 | 1,064 | 2.692308 | 2.613466 | 2.613217 | 0.078842 | 0.000248 | 0.07909 | 0.07909 | -32.053898 | 0.076941 | 0.050029 | 0.050053 | -32.558167 | 0.038426 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.221880571172408, 0.0062924397643633, 0.0087202413273086], [0.0017615165626386, 6.463566990531465, -3.734463562142754], [-0.012689210171339, 0.0021518049949876, 7.4648855330735255]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.595693019446836, 0.006562957649352692, 0.013014307592088896], [-0.00039083816708705346, 6.540751566823893, -3.782281985309417], [-0.008401946088806437, 0.0025438309533794023, 7.561106314622286]], "pbc": [true, true, t... | 0.059008 | 0.076941 | [
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mtgn_1301881_Y4H1C2O1 | Y4 H1 C2 O1 | Y8 H2 C4 O2 | I-4m2 | 119 | 0.00059 | 2025-12-15 07:44:36 | 1,064 | 3.346041 | 3.306081 | 3.208752 | 0.03996 | 0.097328 | 0.137288 | 0.137288 | -61.074906 | 1.509202 | 1.593352 | 1.747081 | -61.306999 | 0.005745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.523141496415632, 0.0022322896369168, -1.9813085521612852], [-0.8706336921685972, 4.438090337463544, -1.9834730621135406], [-0.0114681619113302, -0.0117156868145258, 6.105395127825444]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5502264359432, 0.0001416501225885314, -1.9974169501780226], [-0.8777767984480255, 4.463524363914403, -1.9992932524292304], [0.004799959663680453, 0.008523361779655613, 6.19236281425719]], "pbc": [true, true, true], "a... | 1.616545 | 1.747081 | [
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0.1... | 6 | 6 | 0.840066 | 1.776339 | 0.816728 | 1.79793 | mattergen | mattergen_base |
mtgn_2885407_Ba1Tl1H1F6 | Ba1 Tl1 H1 F6 | Ba1 Tl1 H1 F6 | P1 | 1 | 0.00084 | 2025-12-15 07:55:13 | 1,064 | 1.635606 | 1.646211 | 1.66208 | 0.010604 | 0.015869 | 0.026474 | 0.026474 | -40.362383 | 0.002904 | 0.003098 | 0.003189 | -41.249115 | 0.027063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4940161496127615, 0.0080235867898882, -0.0015465329508315], [-1.5078469168487596, 5.371962216581344, 0.1686060390426898], [0.0065281177445803, 0.0079140271820456, 6.252676918073219]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.506818887298253, -0.04533306388162707, 0.013048006826206401], [-1.575674920466938, 5.384644484701835, 0.1699501149899387], [0.027360643721322638, 0.015028962171191287, 6.255096218374825]], "pbc": [true, true, true], "... | 0.003064 | 0.003189 | [
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mtgn_2948444_Li1Os1Br6 | Li1 Os1 Br6 | Li1 Os1 Br6 | P-31m | 162 | 0.004846 | 2025-12-15 06:43:22 | 1,064 | 2.448136 | 2.450302 | 2.853419 | 0.002166 | 0.403117 | 0.405284 | 0.405284 | -26.685755 | 1.860906 | 1.863137 | 2.029705 | -26.528454 | 0.041161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.480277996528406, -0.0046968004545966, 0.0060322518011017], [-3.231437115405927, 5.616212899469757, 0.0051877144888879], [0.0018930654762058, -0.0011825152591629, 6.304421574550512]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.883286127128718, 0.0033921280976995636, 0.01193636449280394], [-3.425134230832262, 5.960858170522619, 0.005007828205815137], [0.007286335191059234, 0.0012833186551355498, 6.642190606622691]], "pbc": [true, true, true]... | 1.917916 | 2.029705 | [
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0.0459... | 6 | 6 | 0.074918 | -0.009894 | 0.131353 | 0.014449 | mattergen | mattergen_base |
mtgn_1305023_Mn6Ge2N1 | Mn6 Ge2 N1 | Mn6 Ge2 N1 | P4/mmm | 123 | 0.000979 | 2025-12-15 04:57:28 | 1,064 | 6.084975 | 6.084781 | 6.292156 | 0.000194 | 0.207375 | 0.207181 | 0.207375 | -72.607115 | 3.34745 | 3.344631 | 3.865233 | -73.725952 | 0.00757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.730749486791973, -0.0033077775785366, 0.0029151928203131], [0.0032187368327181, 3.7296928663993683, 0.0020331354464059], [-0.0056825541077204, -0.0041766122929909, 7.262641223915669]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.748149509019368, -0.0032791408687062847, 0.002912693915422169], [0.0032787134719670023, 3.7481486455235955, 0.002069882936993639], [-0.005699287014186429, -0.004115978190257412, 7.244143919881446]], "pbc": [true, true... | 3.519105 | 3.865233 | [
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0.05374387211... | 6 | 6 | 0.783386 | 0.741349 | 0.783591 | 0.729221 | mattergen | mattergen_base |
mtgn_3637374_Li2Ga2O4 | Li2 Ga2 O4 | Li4 Ga4 O8 | C2/m | 12 | 0.005871 | 2025-12-15 09:24:38 | 1,064 | 1.885155 | 1.945588 | 1.888996 | 0.060433 | 0.056591 | 0.003842 | 0.060433 | -45.442408 | 0.002838 | 0.003469 | 0.0027 | -45.599846 | 0.013135 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.301943134622658, 0.0014774787297939, 0.0021867722964499], [-1.6506542276852112, 4.338587298084345, -2.886235536637896], [-0.0022357756934536, -0.050183960023631, 5.873666143117251]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3209294652869574, 0.0009427118022124645, 0.0018868279241518978], [-1.6606127665362675, 4.371989620066392, -2.856758116624363], [-0.002769358616040286, -0.02783737663678162, 5.8479163562856735]], "pbc": [true, true, tr... | 0.003002 | 0.003469 | [
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-... | 0 | 0 | 0.023669 | 0.0054 | 0.021118 | 0.005832 | mattergen | mattergen_base |
mtgn_3282944_Ti6Sb3 | Ti6 Sb3 | Ti6 Sb3 | P-62m | 189 | 0.002908 | 2025-12-15 09:56:41 | 1,064 | 4.868815 | 4.696057 | 4.687033 | 0.172758 | 0.009023 | 0.181781 | 0.181781 | -62.519291 | 4.111904 | 4.765328 | 4.755321 | -63.611923 | 0.015588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7401449046009043, 0.000831468578603, -0.0005263687322346], [-0.0017103537610362, 6.176698513042213, -3.571759043950443], [0.0006373054205259, 0.0058261788364656, 7.140434014812349]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6499309413471623, 0.0007552928681592414, -0.0005762872197948472], [-0.0017657358768609548, 6.35551944769591, -3.6744532122993534], [0.0005294498545739593, 0.0035331001442507693, 7.341476125289813]], "pbc": [true, true... | 4.544184 | 4.765328 | [
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-0.083906... | 6 | 6 | 0.25869 | 1.811282 | 0.253646 | 1.831383 | mattergen | mattergen_base |
mtgn_3346017_Ru2O4F2 | Ru2 O4 F2 | Ru4 O8 F4 | C2 | 5 | 0.00526 | 2025-12-15 01:51:08 | 1,064 | 3.136942 | 2.769194 | 3.457258 | 0.367748 | 0.688064 | 0.320316 | 0.688064 | -51.054071 | 4.31487 | 3.294334 | 2.269038 | -50.811806 | 0.03591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8269485264445375, -0.1416671732526494, -1.1604439532361328], [-2.5632785434252554, 4.099054168965258, -1.132900054349991], [0.1068732728285584, 0.154118306846939, 5.020982674447994]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.929124150139687, -0.014887975821700787, -1.2688354187926245], [-2.506673055039699, 4.2579236273047565, -1.2450025962190425], [0.015818673632122016, -0.009448416051571415, 5.107728127356577]], "pbc": [true, true, true]... | 3.292747 | 4.31487 | [
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-0.09925... | 6 | 6 | 0.253334 | 0.341259 | 0.276057 | 0.330803 | mattergen | mattergen_base |
mtgn_3523052_Sb1Pt1Br6 | Sb1 Pt1 Br6 | Sb2 Pt2 Br12 | C2 | 5 | 0.002594 | 2025-12-15 06:27:41 | 1,064 | 2.779685 | 2.609579 | 2.736834 | 0.170106 | 0.127255 | 0.042851 | 0.170106 | -23.170252 | 0.204574 | 0.160007 | 0.16298 | -23.345154 | 0.050467 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.092633760826081, -0.2469838905084848, -2.973491492017086], [-3.3761217540044335, 6.624385457624527, -2.2711616649547186], [-0.3150540806646577, -0.2013259146206081, 6.776331586007108]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.184040563563756, -0.3077116911244866, -3.117445950947525], [-3.426977575489253, 7.469034725463187, -2.323066622507691], [-0.41369637965347533, -0.28554240514399504, 6.914540266876998]], "pbc": [true, true, true], "a":... | 0.175853 | 0.204574 | [
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0.0622... | 6 | 6 | 0.185745 | 0.096018 | 0.2757 | 0.13715 | mattergen | mattergen_base |
mtgn_3366469_Li1Mg2Pt5 | Li1 Mg2 Pt5 | Li2 Mg4 Pt10 | I4/mmm | 139 | 0.000001 | 2025-12-15 07:27:43 | 1,064 | 3.170914 | 3.410005 | 3.609152 | 0.239092 | 0.199146 | 0.438238 | 0.438238 | -40.620679 | 4.671808 | 4.353336 | 4.118516 | -40.643635 | 0.000542 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.781256661448765, -0.0467367939544779, -2.6105436159333664], [-1.6902346323870114, 4.473074799197177, -2.609724466012631], [0.025892904233649, 0.0361661349878197, 5.448206151896254]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.859260887289224, 0.005266242769283865, -2.6948486685221096], [-1.6683036764012666, 4.5643781386024145, -2.6940720277690327], [-0.00997220019015358, -0.015263125201845114, 5.557893384426209]], "pbc": [true, true, true]... | 4.38122 | 4.671808 | [
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0.0748... | 6 | 6 | 2.920007 | 3.795263 | 2.838418 | 3.629156 | mattergen | mattergen_base |
mtgn_3487184_Ba1V2O6 | Ba1 V2 O6 | Ba2 V4 O12 | Cm | 8 | 0.005793 | 2025-12-15 05:38:59 | 1,064 | 2.511183 | 3.42506 | 2.930807 | 0.913877 | 0.494253 | 0.419624 | 0.913877 | -72.044269 | 0.011767 | 0.23966 | 0.093421 | -66.016235 | 0.031746 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.628333899125866, -0.0304657953455718, -0.1753423758303838], [-0.0657165212018101, 4.727274624581306, -2.5204671295828946], [-0.0819375069256044, 0.0274403059088948, 5.778452136390583]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.606366997103422, -0.012496997712176739, -0.14173506576474548], [-0.06610124401595943, 4.81116678110258, -2.555825683480784], [-0.036212686828583, 0.035062994023809656, 5.871735930583018]], "pbc": [true, true, true], "... | 0.11495 | 0.23966 | [
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mtgn_3507353_Re1H1O1F6 | Re1 H1 O1 F6 | Re1 H1 O1 F6 | P1 | 1 | null | 2025-12-15 01:04:59 | 1,064 | 1.953165 | 1.912969 | 1.873538 | 0.040196 | 0.039431 | 0.079627 | 0.079627 | -48.709469 | 0.007321 | 0.007162 | 0.006752 | -49.430801 | 0.023821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0261893839968455, 0.0135357358086271, -0.4592047179520837], [-1.2391643525402243, 4.955869996677715, -0.5241443685782965], [-0.0271531049137751, -0.0084468808044669, 5.050458106087654]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.219947567974969, 0.005672296082332695, -0.40608255168273427], [-1.2992963956005241, 5.1006251360783414, -0.5074090144204431], [0.03836348781593262, 0.04022816900792571, 5.192755235866038]], "pbc": [true, true, true], ... | 0.007078 | 0.007321 | [
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-0.1... | 6 | 6 | 0.191049 | 0.102709 | 0.188966 | 0.141823 | mattergen | mattergen_base |
mtgn_3063865_Rb1Tl1Rh1F6 | Rb1 Tl1 Rh1 F6 | Rb1 Tl1 Rh1 F6 | P3m1 | 156 | 0.00017 | 2025-12-15 06:35:27 | 1,064 | 1.886875 | 1.885515 | 1.884933 | 0.00136 | 0.000582 | 0.001942 | 0.001942 | -39.218463 | 0.033124 | 0.044338 | 0.044405 | -39.734203 | 0.016858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.836426543715655, -0.0040195277669588, 0.0051504219219025], [-0.0009220560878875, 5.173100512745964, 2.981907495525521], [-0.0038025239210121, 0.0060006986617128, 5.978885267802227]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.014657329444453, -0.0024893899400350024, 0.005656838877459043], [0.0010334299994143297, 5.256730321409583, 3.025562898759559], [-0.0033921926378150556, 0.0058471544925404045, 6.0668491971320355]], "pbc": [true, true, ... | 0.040622 | 0.044405 | [
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-0.0... | 6 | 6 | 0.190688 | 0.078925 | 0.189619 | 0.078204 | mattergen | mattergen_base |
mtgn_3242780_Mo1Pt4Rh4 | Mo1 Pt4 Rh4 | Mo2 Pt8 Rh8 | I4/mmm | 139 | -0.000001 | 2025-12-15 08:07:44 | 1,064 | 7.237718 | 7.178327 | 7.164322 | 0.059392 | 0.014004 | 0.073396 | 0.073396 | -66.164815 | 6.4568 | 6.287851 | 6.227609 | -65.934647 | 0.003261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.638113737472834, 0.0044271584938776, 1.1980608215390014], [1.8197212023833893, 5.803199691816512, 0.5943844481879076], [0.0103292939509892, 0.0043611121999624, 6.110809455380055]], "pbc": [true, true, true], "a": 3.83... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6919906475068394, 0.0024640967587820817, 1.2137458527406855], [1.8434432713880555, 5.911526760476372, 0.6020306476885958], [0.0003726869564411721, 0.004322701368342168, 6.221477541516506]], "pbc": [true, true, true], ... | 6.324087 | 6.4568 | [
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0.20100124940247... | 6 | 6 | 1.115425 | 2.650477 | 1.101427 | 2.753587 | mattergen | mattergen_base |
mtgn_3057968_Ca2Hg1F6 | Ca2 Hg1 F6 | Ca4 Hg2 F12 | I4/mmm | 139 | -0.000093 | 2025-12-15 01:29:03 | 1,064 | 1.677082 | 1.676993 | 1.68437 | 0.000089 | 0.007378 | 0.007289 | 0.007378 | -42.640952 | 0.001998 | 0.001998 | 0.001989 | -43.489925 | 0.000742 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.809958449140749, 0.0008733722436078, -0.8699969796369068], [-0.198953205666454, 3.806378457649805, -0.8688719080727245], [0.0014488146868076, -0.0035383121437981, 8.783016990852262]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.833289089586614, 0.000794418537471427, -0.8749508966767932], [-0.20017898257095554, 3.829210612368175, -0.8734837072887542], [-0.0005496215605825713, -0.004897139882433877, 8.824235894567046]], "pbc": [true, true, tru... | 0.001995 | 0.001998 | [
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mtgn_3586929_Ti6Pb2N1 | Ti6 Pb2 N1 | Ti6 Pb2 N1 | P-3m1 | 164 | 0.000144 | 2025-12-15 02:26:38 | 1,064 | 4.434523 | 4.116137 | 4.077899 | 0.318387 | 0.038238 | 0.356625 | 0.356625 | -66.322471 | 2.561639 | 3.646818 | 3.656099 | -67.410027 | 0.028863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.774325072330896, 0.0062422364901388, 0.0841205242480689], [-0.000383064389017, 5.163640490991219, -2.8652550226698916], [-0.0539119625583972, -0.0578805771104689, 5.908842308175987]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.813923531299688, 0.01020172375477887, 0.07412577102556346], [0.011123339394055895, 5.321197434469742, -2.941140997516152], [-0.06997309039718219, -0.05065153186089672, 6.081760457730408]], "pbc": [true, true, true], "... | 3.288185 | 3.656099 | [
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-0.042240... | 6 | 6 | 0.376062 | 2.170038 | 0.33833 | 2.028721 | mattergen | mattergen_base |
mtgn_2933632_Na2Cd3Pb1Au3 | Na2 Cd3 Pb1 Au3 | Na2 Cd3 Pb1 Au3 | Pm | 6 | null | 2025-12-15 10:06:51 | 1,064 | 5.116196 | 5.59426 | 4.081873 | 0.478064 | 1.512387 | 1.034323 | 1.512387 | -20.422932 | 3.677889 | 3.896235 | 2.248686 | -21.068535 | 0.012863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293344416482989, -0.0075723878914596, 0.0047849381879903], [0.0151925626470986, 6.477495463847793, -3.7983146829287215], [-0.0077883032668097, -0.1268453976441888, 7.4031239875051735]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.405030776621796, -0.009517204497958115, 0.0049235765629887605], [0.012573726274140398, 6.4723358374784485, -3.8091329428559013], [-0.007767315698671688, -0.006080789336003217, 7.631517891537227]], "pbc": [true, true, ... | 3.27427 | 3.896235 | [
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mtgn_796415_Ba1Zn1Co1H6 | Ba1 Zn1 Co1 H6 | Ba1 Zn1 Co1 H6 | P1 | 1 | 0.003489 | 2025-12-15 06:15:19 | 1,064 | 2.579122 | 2.965044 | 2.809845 | 0.385922 | 0.155199 | 0.230723 | 0.385922 | -32.236808 | 0.107575 | 0.202948 | 0.129349 | -32.484436 | 0.022213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9598944780030396, -0.0311357934486277, -0.0153203541433258], [-1.9349436178255797, 4.158062526196616, 0.0860623244501729], [0.0221545052682037, 0.0660125724289834, 5.472690057475938]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.189253122807345, -0.02653849399386212, -0.01636851825038736], [-2.042795396930353, 4.18034088176968, 0.037377193524716655], [0.020941520535341412, 0.0029397853532120368, 5.363889224703257]], "pbc": [true, true, true],... | 0.146624 | 0.202948 | [
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mtgn_1030595_K1Cr2S4 | K1 Cr2 S4 | K2 Cr4 S8 | C2/m | 12 | 0.002979 | 2025-12-15 01:20:12 | 1,064 | 3.559235 | 4.084417 | 2.968182 | 0.525182 | 1.116235 | 0.591053 | 1.116235 | -42.230917 | 1.014867 | 0.884398 | 0.321409 | -42.682243 | 0.042268 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4307337825971365, -0.0100414332418146, -0.6906194837600717], [-0.4111750335339474, 5.374520658127816, -2.049627859818003], [-0.0698845897436388, -0.7700855101229648, 8.489476486845545]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.437467524220657, -0.006098817262208085, -0.6929563729289985], [-0.3659175576301241, 5.583248386126239, -1.8608925774326683], [-0.09924633329552705, -0.5468331494862414, 8.375282513601334]], "pbc": [true, true, true], ... | 0.740225 | 1.014867 | [
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0.0328... | 6 | 6 | 0.392962 | 0.178862 | 0.49298 | 0.182898 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3683824_Cu1Pd1Cl6 | Cu1 Pd1 Cl6 | Cu2 Pd2 Cl12 | C2 | 5 | -0.000508 | 2025-12-15 03:25:44 | 1,064 | 3.008795 | 2.68678 | 3.217575 | 0.322014 | 0.530794 | 0.20878 | 0.530794 | -23.098197 | 0.622691 | 0.594801 | 0.736673 | -23.496883 | 0.052737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.417003387693297, 0.169237495543598, 3.1178988067929647], [1.8466427849137044, 5.772018824228897, 1.0559130430170627], [0.1496977432887739, 0.0837199972110718, 6.005898717247071]], "pbc": [true, true, true], "a": 6.252... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.347566754689457, 0.01348393743426146, 3.0782687348293822], [1.690389842971563, 6.262712525006353, 0.9656724222944705], [0.011690416344553338, 0.005646135425792774, 6.166329101069038]], "pbc": [true, true, true], "a": ... | 0.651388 | 0.736673 | [
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0.013379... | 6 | 6 | 0.473061 | 0.155233 | 0.60049 | 0.2258 | mattergen | mattergen_base |
mtgn_1384568_Li1Mg5In2 | Li1 Mg5 In2 | Li2 Mg10 In4 | Amm2 | 38 | -0.000121 | 2025-12-15 08:30:32 | 1,064 | 3.258706 | 5.947484 | 6.991646 | 2.688778 | 1.044162 | 3.73294 | 3.73294 | -15.492866 | 3.052239 | 5.006083 | 4.837087 | -16.136866 | 0.003693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.135390377796601, 0.004057070529659, -0.0041832511289954], [-0.0055217211946, 5.352138376910034, -3.1103649011326255], [0.0037231990794549, 0.051669933709897, 6.250200573583736]], "pbc": [true, true, true], "a": 5.1353... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.129844630050789, 0.003656315019029872, -0.003901440888793818], [-0.006224058617189229, 5.459845946173461, -3.171137880256435], [0.004128045528864216, 0.018389604841656172, 6.313247006195725]], "pbc": [true, true, true... | 4.29847 | 5.006083 | [
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-0.02802... | 6 | 6 | 0.227305 | 0.574404 | 0.23705 | 0.556794 | mattergen | mattergen_base |
mtgn_582405_Rb3Ta1Te4 | Rb3 Ta1 Te4 | Rb9 Ta3 Te12 | R3m | 160 | -0.003104 | 2025-12-15 02:18:36 | 1,064 | 2.605943 | 2.581451 | 2.616574 | 0.024492 | 0.035123 | 0.010631 | 0.035123 | -33.524342 | 0.033731 | 0.033024 | 0.034071 | -33.802402 | 0.014883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.154726457605164, -0.066823681082136, -1.7463994559001599], [-2.2114423885140133, 6.797014933279517, -1.753885242017439], [-0.0441525271771684, -0.0533654876195581, 7.358976048922643]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.267587121382816, 0.016007691572124366, -1.7206710168287331], [-2.1646964483090403, 6.93177828235334, -1.7212646826372358], [0.008666904383145345, 0.026213561168202178, 7.469152477291925]], "pbc": [true, true, true], "... | 0.033609 | 0.034071 | [
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0.003... | 1 | 1 | 0.527228 | 0.160313 | 0.611364 | 0.142577 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3249241_Ca2In2Sn4 | Ca2 In2 Sn4 | Ca4 In4 Sn8 | Amm2 | 38 | -0.000056 | 2025-12-15 08:53:46 | 1,064 | 3.720841 | 5.304099 | 5.110993 | 1.583257 | 0.193106 | 1.390151 | 1.583257 | -27.037296 | 4.610852 | 8.189723 | 8.229742 | -28.399677 | 0.015873 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2640172851742815, -0.0006291022365774, -0.0001079947191809], [0.0005636766879719, 5.9090243902130375, -3.4243685812646643], [0.000280693030622, -0.0017603023020401, 6.828715725569234]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5325110796477786, -0.0005697175517444234, -0.00013260468410257738], [0.0006988582218227036, 5.846257418361099, -3.3776155868727624], [0.00027454553231046525, 0.005879340999204818, 6.748755644385912]], "pbc": [true, tr... | 7.010106 | 8.229742 | [
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0.074138... | 1 | 1 | 0.40053 | 3.489288 | 0.364884 | 3.545497 | mattergen | mattergen_base |
mtgn_3054313_Cs1W1I6 | Cs1 W1 I6 | Cs2 W2 I12 | I-4m2 | 119 | 0.002676 | 2025-12-15 05:45:42 | 1,064 | 2.918718 | 2.930371 | 2.944352 | 0.011654 | 0.01398 | 0.025634 | 0.025634 | -26.371081 | 0.725062 | 0.757481 | 0.779747 | -26.534302 | 0.003313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.1482032802953, 0.0070402610207165, -3.926235867468202], [-4.641459302457655, 6.696668127841139, -0.3096870265370383], [-0.0070867313367125, 0.0040682263916717, 8.160549154126864]], "pbc": [true, true, true], "a": 8.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.1726381780443065, 0.008157910766372636, -3.940462965711025], [-4.659175876968433, 6.7286365190864545, -0.31601391133110524], [-0.0030769553364083757, 0.0008806562344272736, 8.197460767332851]], "pbc": [true, true, tru... | 0.754097 | 0.779747 | [
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0.09150722... | 6 | 6 | 0.1129 | 0.021919 | 0.112935 | 0.021573 | mattergen | mattergen_base |
mtgn_3650586_Ga3Co1Rh4 | Ga3 Co1 Rh4 | Ga3 Co1 Rh4 | P4/mmm | 123 | 0.000665 | 2025-12-15 08:32:45 | 1,064 | 4.154204 | 4.153731 | 4.057701 | 0.000473 | 0.09603 | 0.096503 | 0.096503 | -48.864484 | 3.989838 | 3.990148 | 1.919437 | -49.667377 | 0.001751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2184465255391075, -0.0014298351398384, -0.0020031163659769], [0.000103960098707, 4.218181864929163, -0.0033065089311581], [0.0021823902611528, 0.0041765992067492, 5.9143011303109985]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.271869267010738, -0.0006690334456407593, -0.001793751924520192], [0.0008840409078919359, 4.271891751761778, -0.0031326562252842], [0.002556138746046163, 0.004580869021225368, 6.049186970766221]], "pbc": [true, true, t... | 3.299808 | 3.990148 | [
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0.0373304880578... | 6 | 6 | 0.732927 | 0.407825 | 0.698924 | 0.363814 | mattergen | mattergen_base |
mtgn_1036335_Mn1Cr2Te6 | Mn1 Cr2 Te6 | Mn2 Cr4 Te12 | C2/m | 12 | 0.000028 | 2025-12-15 05:13:44 | 1,064 | 4.885758 | 3.802671 | 4.759095 | 1.083087 | 0.956424 | 0.126663 | 1.083087 | -48.521838 | 2.53977 | 1.732283 | 2.306531 | -49.215595 | 0.020773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6769632084453256, 0.0146927532353005, 0.7017055481882299], [1.642566801302059, 6.375039602050747, 1.2879545639480403], [-0.0138209762077453, 0.0995727870997516, 9.850167955483123]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7720354901423296, 0.0100308205135555, 0.7275817842242965], [1.6801799535688011, 6.422723424395559, 1.3179806693538558], [-0.004276485522980616, 0.08161386192129573, 10.161751264688833]], "pbc": [true, true, true], "a"... | 2.192861 | 2.53977 | [
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0.05767116510433... | 6 | 6 | 1.563791 | 0.444838 | 1.683829 | 0.528271 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3433922_Ni1Sn2F6 | Ni1 Sn2 F6 | Ni1 Sn2 F6 | P3m1 | 156 | 0.030678 | 2025-12-15 05:38:35 | 1,064 | 1.917498 | 1.982048 | 1.981644 | 0.06455 | 0.000404 | 0.064146 | 0.06455 | -42.512372 | 0.009883 | 0.010646 | 0.010622 | -41.955872 | 0.009017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819629183763087, 0.0062235455123823, -0.0044644105109197], [-0.0124581915249543, 5.028813975641014, 2.9101631158139822], [0.003909295096192, -0.0057537315138407, 5.808758703383114]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.891385422297952, 0.002149151064808872, -0.0081732624535512], [-0.019133019504007, 5.073895500587563, 2.9353041502942627], [-0.00042602297132475286, -0.006902050298887958, 5.8608093244913855]], "pbc": [true, true, true... | 0.010384 | 0.010646 | [
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-0.1... | 6 | 6 | 0.077948 | -0.036809 | 0.077103 | -0.034295 | mattergen | mattergen_base |
mtgn_3255273_Cs1Tl1Ir1Br6 | Cs1 Tl1 Ir1 Br6 | Cs4 Tl4 Ir4 Br24 | F-43m | 216 | 0.000323 | 2025-12-15 08:17:18 | 1,064 | 2.193027 | 2.184895 | 2.180208 | 0.008132 | 0.004686 | 0.012818 | 0.012818 | -28.630055 | 0.195871 | 0.201406 | 0.198261 | -28.872187 | 0.055703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.482059062687364, 0.0095193750197408, 3.698572236584837], [-2.0482314691047505, 6.181043804683978, 3.656698254142504], [0.0601152785353729, 0.1396098362061272, 7.466044216887327]], "pbc": [true, true, true], "a": 7.463... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.6380009685703625, -0.00116510531583084, 3.7780340894746107], [-2.0676543650439037, 6.206116499060458, 3.6643554382963592], [0.025437427417531046, 0.005849948059210836, 7.6893690234636916]], "pbc": [true, true, true], ... | 0.198512 | 0.201406 | [
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0.020748... | 6 | 6 | 0.15183 | 0.000125 | 0.169351 | 0.010458 | mattergen | mattergen_base |
mtgn_3375211_Li1Mg6Zn1 | Li1 Mg6 Zn1 | Li1 Mg6 Zn1 | P4/mmm | 123 | -0.000326 | 2025-12-15 06:42:53 | 1,064 | 4.589178 | 4.595 | 2.256476 | 0.005822 | 2.338524 | 2.332702 | 2.338524 | -12.330514 | 4.484289 | 4.479478 | 7.127642 | -12.877163 | 0.000266 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.42356515322667, -0.0009527250834352, 0.0012015169255402], [0.0008787272264947, 4.4238895302003245, 0.0011075806144448], [-0.0023004257695559, -0.0022220596817972, 8.134191365639921]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.486583072311884, -0.0009249796104979047, 0.001190505538412593], [0.0009325163432827289, 4.486654072237025, 0.0010724508325632982], [-0.002392783294984726, -0.0023540997098256094, 8.278109294272102]], "pbc": [true, tru... | 5.363803 | 7.127642 | [
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mtgn_3252701_Ba1Na1Ti1F6 | Ba1 Na1 Ti1 F6 | Ba2 Na2 Ti2 F12 | C2/m | 12 | 0.007038 | 2025-12-15 10:26:18 | 1,064 | 1.568951 | 1.546482 | 1.56793 | 0.022469 | 0.021449 | 0.00102 | 0.022469 | -51.928492 | 0.002549 | 0.002425 | 0.00236 | -52.483177 | 0.00797 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.872597437256955, 0.0344962820551944, -1.2822627956751127], [-1.825969036883766, 4.430001728359573, -1.5413629862317886], [0.0573781843718478, -0.0117972662986089, 6.609709443887956]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.926596477072194, 0.05612828771321522, -1.2969441348523727], [-1.8293332729785685, 4.4816954594495035, -1.568276081266836], [0.05562799499580375, -0.029685194119689357, 6.676129847604015]], "pbc": [true, true, true], "... | 0.002445 | 0.002549 | [
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... | 0 | 0 | 0.243078 | 0.065974 | 0.23385 | 0.091186 | mattergen | mattergen_base |
mtgn_993647_Mg1Zn3S4 | Mg1 Zn3 S4 | Mg1 Zn3 S4 | P-43m | 215 | 0.000422 | 2025-12-15 04:54:47 | 1,064 | 2.451912 | 2.451953 | 2.451932 | 0.000041 | 0.00002 | 0.00002 | 0.000041 | -28.921177 | 0.008463 | 0.008463 | 0.008463 | -29.548841 | 0.001533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.451384997986919, -0.0074758871914238, 0.0038364734660651], [0.0071411330082197, 5.451856060358722, 0.0025668616156397], [-0.003212558244105, -0.0020087549963632, 5.452022018794512]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.511424851108925, -0.007811801026247394, 0.004011030585874208], [0.006968288428984845, 5.513415266303972, 0.0025897535229126734], [-0.0031162569046773764, -0.00203734312253557, 5.513102520895981]], "pbc": [true, true, ... | 0.008463 | 0.008463 | [
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0.0318... | 6 | 6 | -0.014463 | 0.057771 | -0.008804 | 0.0568 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2928171_Ba1Sr1Co1H6 | Ba1 Sr1 Co1 H6 | Ba4 Sr4 Co4 H24 | F-43m | 216 | 0.001338 | 2025-12-15 07:23:59 | 1,064 | 2.495512 | 2.498061 | 2.503636 | 0.002549 | 0.005575 | 0.008124 | 0.008124 | -34.892978 | 1.883502 | 1.885022 | 1.886397 | -35.089294 | 0.002675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.662843265970669, -0.0035318933089697, 2.6896874824965535], [1.5568862492173232, 4.391288796065062, 2.6927330040860937], [0.0028885616906515, -0.0031699128321721, 5.381039413743913]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.715019326786203, -0.0017775444167868544, 2.7191194451989853], [1.5755854740705535, 4.441377870938831, 2.7229118850643594], [0.00239820445818069, -0.0027000452847677544, 5.440826244436781]], "pbc": [true, true, true], ... | 1.884973 | 1.886397 | [
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mtgn_3143051_Ca2As2Ir2F2 | Ca2 As2 Ir2 F2 | Ca2 As2 Ir2 F2 | P4/nmm | 129 | null | 2025-12-15 06:06:06 | 1,064 | 4.4442 | 4.447132 | 3.125701 | 0.002931 | 1.321431 | 1.3185 | 1.321431 | -49.154347 | 0.828743 | 0.827635 | 0.175225 | -49.625771 | 0.004712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.030174862202328, 0.0065590939405071, -0.0053215094051353], [-0.0066066190777357, 4.030548932339986, -0.0077745828803552], [0.0096816491392284, 0.0142467841370767, 8.146735167643262]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.036606998178515, 0.006425036398126873, -0.00481063968214832], [-0.0067607607055650614, 4.036629442979234, -0.0067465165200453515], [0.010949370233022341, 0.016681064880292095, 8.315722652956605]], "pbc": [true, true, ... | 0.610534 | 0.828743 | [
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mtgn_3378141_Ca2Cd2Bi2Sb2 | Ca2 Cd2 Bi2 Sb2 | Ca2 Cd2 Bi2 Sb2 | P4/nmm | 129 | 0.004018 | 2025-12-15 07:04:09 | 1,064 | 4.110053 | 4.11034 | 5.624751 | 0.000287 | 1.514411 | 1.514698 | 1.514698 | -25.149778 | 1.290519 | 1.291316 | 3.753508 | -25.419893 | 0.014256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504924532605738, -0.0008662479753505, 0.0020813315549185], [0.0006582174945765, 4.505082891943288, 0.001257624618363], [-0.0052050232724063, -0.0026376390018737, 11.031619059034755]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.543607736882741, -0.0007621497659272037, 0.0020667200741900037], [0.000775374025444377, 4.5435302732724665, 0.0012298321311647142], [-0.0054302515052612335, -0.002825288330498559, 11.279009145592964]], "pbc": [true, t... | 2.111781 | 3.753508 | [
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0.01738038... | 1 | 1 | 0.299075 | 2.343843 | 0.238944 | 2.331936 | mattergen | mattergen_base |
mtgn_3458051_Ga4Sb3Te1 | Ga4 Sb3 Te1 | Ga4 Sb3 Te1 | Pm | 6 | 0.007945 | 2025-12-15 08:34:22 | 1,064 | 3.717062 | 3.427167 | 3.553348 | 0.289895 | 0.126181 | 0.163714 | 0.289895 | -28.091699 | 0.259331 | 0.49414 | 0.699059 | -28.78688 | 0.018991 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.558217463996806, -0.0002507723147089, 0.0045687890816399], [-0.0023833528363649, 7.065683678306643, 0.0206542382785791], [0.0015941730397949, 0.0245154597667241, 7.512067694941074]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.411331417388952, 0.0003775631086425693, 0.0024710706218128878], [-0.0012370658341267849, 7.320009574570251, -0.006211300397972335], [-0.0030380159113284314, -0.004269835080964208, 7.7155513553449575]], "pbc": [true, t... | 0.484177 | 0.699059 | [
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mtgn_3533760_Mg1Tl1V1F6 | Mg1 Tl1 V1 F6 | Mg1 Tl1 V1 F6 | P312 | 149 | 0.001545 | 2025-12-15 03:20:31 | 1,064 | 1.601196 | 1.599477 | 1.60158 | 0.001719 | 0.002103 | 0.000384 | 0.002103 | -49.243806 | 0.005402 | 0.005252 | 0.007742 | -48.483681 | 0.008411 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.31152739090848, -0.0225053729972674, 0.0060582697632509], [-2.6929034448246747, 4.651735784982517, -0.0211901694450629], [0.0213027958766456, -0.0087829071961325, 6.0359863242267995]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.405873738001732, 0.0074925927755231025, -0.005023431658206064], [-2.7143195069268113, 4.679159623746901, -0.004313171374343142], [0.008931067522538427, 0.006074926850444982, 6.076607526737814]], "pbc": [true, true, tr... | 0.006132 | 0.007742 | [
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mtgn_3063592_Cs1Tl1Ir1Cl6 | Cs1 Tl1 Ir1 Cl6 | Cs1 Tl1 Ir1 Cl6 | P3m1 | 156 | 0.001245 | 2025-12-15 07:56:33 | 1,064 | 1.988695 | 2.254852 | 2.254657 | 0.266157 | 0.000195 | 0.265962 | 0.266157 | -31.624139 | 0.231534 | 0.158924 | 0.158672 | -31.944744 | 0.037969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9469616011955795, 0.0047643411781554, 0.0021719926467749], [-0.0019903922757991, 6.135334684273883, -3.555871657420668], [-0.0083458130786666, 0.0113595656824437, 7.091804417262314]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.300105029187127, 0.0027448155558646645, 0.006737362189598127], [-0.006989045963224431, 6.161300801032543, -3.576615249122727], [-0.0033371978446262774, 0.008024958203133576, 7.127338795042158]], "pbc": [true, true, tr... | 0.183043 | 0.231534 | [
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mtgn_759304_Ag1B1Cl2F4 | Ag1 B1 Cl2 F4 | Ag1 B1 Cl2 F4 | P1 | 1 | null | 2025-12-15 03:33:13 | 1,064 | 1.603186 | 1.621267 | 1.999724 | 0.018081 | 0.378457 | 0.396538 | 0.396538 | -34.017583 | 0.002433 | 0.002652 | 0.022253 | -34.458462 | 0.021845 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8268679067310165, -0.0426763431302455, -0.3489750891192281], [0.3360475078399202, 4.809013010940631, 0.3147990217122563], [-0.0815227394622657, 0.0071690718810161, 6.231361249675671]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.880745637920367, 0.012924680791689304, -0.32179749400761715], [0.395874191383665, 4.856344515089085, 0.2938088530792702], [-0.022219291821918064, -0.048574080143090434, 6.582137225029551]], "pbc": [true, true, true], ... | 0.009113 | 0.022253 | [
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mtgn_3685054_Mn1Pd8 | Mn1 Pd8 | Mn2 Pd16 | I4/mmm | 139 | 0.000096 | 2025-12-15 09:15:23 | 1,064 | 4.301063 | 4.307096 | 4.155228 | 0.006033 | 0.151868 | 0.145836 | 0.151868 | -50.049792 | 6.539476 | 7.03965 | 6.864016 | -51.724957 | 0.006183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.640527052102689, 0.0078896173457439, 1.187850643860727], [1.797390337555283, 5.78338647102764, 0.5782935994081949], [0.0097108977178866, 0.0028394065530961, 6.101650075872901]], "pbc": [true, true, true], "a": 3.82942... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.745907542858867, 0.013165096721062723, 1.226848885157743], [1.8552160890254712, 5.926945309789792, 0.6041728350877122], [0.02993020050169647, 0.01011427493352687, 6.240757314294753]], "pbc": [true, true, true], "a": 3... | 6.814381 | 7.03965 | [
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0.072060... | 6 | 6 | 0.964072 | 3.212412 | 0.972383 | 3.08985 | mattergen | mattergen_base |
mtgn_1290030_Y3Ga4Ag2 | Y3 Ga4 Ag2 | Y6 Ga8 Ag4 | C2/m | 12 | 0.000146 | 2025-12-15 02:02:28 | 1,064 | 4.60769 | 5.077543 | 5.536175 | 0.469852 | 0.458632 | 0.928484 | 0.928484 | -41.474096 | 3.68064 | 2.512357 | 4.499325 | -42.312847 | 0.022726 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.35323026523053, 0.0060669826812231, 1.2238685895764292], [1.8432637644992311, 5.1405652785571245, 1.7594110918089734], [0.0369534446436765, -0.0251287575507829, 8.239671741531051]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.358164478832403, 0.008071263397931384, 1.2239781972415316], [1.82336490092296, 5.192561727765672, 1.8454247681219067], [-0.043796448356279785, 0.04124101592206391, 8.525868302354985]], "pbc": [true, true, true], "a": ... | 3.564107 | 4.499325 | [
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mtgn_3541797_V2H2O4 | V2 H2 O4 | V4 H4 O8 | C2/m | 12 | 0.002465 | 2025-12-15 04:16:28 | 1,064 | 1.246869 | 1.230602 | 1.615833 | 0.016268 | 0.385231 | 0.368964 | 0.385231 | -58.3761 | 1.747336 | 1.801883 | 0.70329 | -55.041416 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.823249064579242, -0.0017015613272023, -0.9233738206771239], [-0.340373850849724, 5.053739208441175, -1.003279053080207], [0.0383293956693156, 0.0861172892971412, 4.87014679565416]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9532089638945545, 0.002371142403142644, -0.9668702269794563], [-0.35746453064980666, 5.304833028570462, -1.0773522077839301], [0.00027119730383083846, 0.03748287670717566, 4.977376233692236]], "pbc": [true, true, true... | 1.417503 | 1.801883 | [
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mtgn_3581115_Li1In2Cu1S4 | Li1 In2 Cu1 S4 | Li2 In4 Cu2 S8 | I-4 | 82 | 0.000538 | 2025-12-15 08:50:32 | 1,064 | 2.733713 | 2.731172 | 2.715047 | 0.002541 | 0.016125 | 0.018666 | 0.018666 | -32.838145 | 0.107637 | 0.107243 | 0.105265 | -33.710674 | 0.008851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.103595407475333, 0.0013614848979209, -2.2776407737573474], [-1.018358877563464, 5.000944454061346, -2.279097146136864], [0.002903679336096, 0.0057624412881536, 6.863545473273468]], "pbc": [true, true, true], "a": 5.58... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.144266565396117, 0.0004685986624707555, -2.2959965408780243], [-1.0271151023225513, 5.041243335708314, -2.2969161180776734], [0.011952685843875255, 0.0176188979026397, 6.9390911373637945]], "pbc": [true, true, true], ... | 0.106715 | 0.107637 | [
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mtgn_3308494_Re1Bi2O6 | Re1 Bi2 O6 | Re2 Bi4 O12 | I4/mmm | 139 | 0.004474 | 2025-12-15 01:13:45 | 1,064 | 2.946601 | 2.947364 | 3.079336 | 0.000762 | 0.131973 | 0.132735 | 0.132735 | -62.323917 | 0.032546 | 0.032453 | 0.028513 | -62.50996 | 0.002093 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7023796104934945, -0.0020668679995217, -0.8371362392500638], [-0.1866850744499513, 3.698300413986424, -0.8345423348709252], [0.0497859439021098, 0.0477300474183733, 8.8246936389274]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7109600004896617, -0.0019714587787584455, -0.838869158958542], [-0.18708859303425748, 3.7067936690482255, -0.8365835133645378], [0.05101048952824208, 0.048252568188471075, 8.847858497636176]], "pbc": [true, true, true... | 0.03117 | 0.032546 | [
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mtgn_3666314_Mg6Zn2Ir1 | Mg6 Zn2 Ir1 | Mg6 Zn2 Ir1 | P-62m | 189 | 0.00096 | 2025-12-15 01:35:54 | 1,064 | 6.561892 | 2.995787 | 2.993066 | 3.566105 | 0.002721 | 3.568826 | 3.568826 | -21.651876 | 2.685651 | 4.389014 | 4.389914 | -22.401184 | 0.00669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1550866366315966, 0.0072210472319044, 0.0005277975981369], [-0.0138703483736348, 6.644639076924803, -3.8425959634037694], [-0.0013904913649504, 0.0055880539247678, 7.676187499486637]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2136501248696407, 0.00801156637878374, 0.00042764451500179644], [-0.01261279141278559, 6.764372246608202, -3.9118290908200435], [-0.0016796722750674494, 0.005445880930314012, 7.814073079623672]], "pbc": [true, true, t... | 3.821526 | 4.389914 | [
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mtgn_2930193_Re1Ni1B1O6 | Re1 Ni1 B1 O6 | Re3 Ni3 B3 O18 | R3 | 146 | null | 2025-12-15 01:37:00 | 1,064 | 3.249441 | 3.267841 | 3.074716 | 0.0184 | 0.193125 | 0.174725 | 0.193125 | -67.747718 | 0.233809 | 0.231483 | 0.267358 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341516158319709, -0.0017190439922471, 2.014605865729318], [1.708002231730795, 3.9949179267995323, 2.0082157768370577], [0.0126550570254756, 0.0172242823563544, 5.659424282801759]], "pbc": [true, true, true], "a": 4.78... | null | 0.244217 | 0.267358 | null | [
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mtgn_3261174_Rb1Tl1Te1I6 | Rb1 Tl1 Te1 I6 | Rb1 Tl1 Te1 I6 | P312 | 149 | 0.002082 | 2025-12-15 04:33:45 | 1,064 | 2.625589 | 2.639129 | 2.63837 | 0.01354 | 0.000759 | 0.012781 | 0.01354 | -20.23365 | 0.031898 | 0.03162 | 0.031535 | -20.609293 | 0.025787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.280503019203216, -0.009230418613356, -0.0041658197154497], [0.0147814170116163, 7.358847833994524, 4.253713456358825], [0.0088224257810862, -0.001096816580163, 8.512549039380106]], "pbc": [true, true, true], "a": 7.28... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.618516599912837, -0.009477703791738198, -0.005209253447723277], [0.01476675627831847, 7.503371870659056, 4.3362004953169615], [0.008018030366927775, 0.0011860858177086856, 8.673643028426376]], "pbc": [true, true, true... | 0.031684 | 0.031898 | [
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mtgn_3152695_Mn1Ge2F6 | Mn1 Ge2 F6 | Mn1 Ge2 F6 | P-3 | 147 | -0.000374 | 2025-12-15 07:47:24 | 1,064 | 1.800454 | 1.798759 | 1.686094 | 0.001695 | 0.112665 | 0.11436 | 0.11436 | -48.536607 | 0.005804 | 0.005726 | 0.003499 | -48.605419 | 0.022537 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.509683772300181, -0.0058330807166343, 0.0183568709236955], [2.7638036025265387, 4.772522574144946, 0.0327026350788687], [-0.0037419179400344, -0.0176324048969432, 6.204238374929452]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.616148996325879, -0.008973292668259268, 0.018084352398278283], [2.814588974079507, 4.86173404184335, 0.03076536430791947], [-0.004286168075811901, -0.02055147966818873, 6.260371892133993]], "pbc": [true, true, true], ... | 0.00501 | 0.005804 | [
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mtgn_1366237_Ta1F8 | Ta1 F8 | Ta2 F16 | C2/m | 12 | 0.011189 | 2025-12-15 04:21:03 | 1,064 | 1.112883 | 1.243028 | 1.160441 | 0.130145 | 0.082587 | 0.047558 | 0.130145 | -44.489536 | 0.491741 | 0.33169 | 0.441728 | -45.337029 | 0.023716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.696721900330521, 0.0231882679230906, -0.0082369146858055], [-2.8483949889366857, 3.906199472374234, -3.406080959495593], [-0.0072347077213511, 0.0929320233806366, 6.269110804065748]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.801264131036485, 0.01170629124861687, -0.004308500711394136], [-2.9123271856285773, 4.066032950717221, -3.5446367300475887], [-0.002173632810844144, 0.012892017929988233, 6.424454904934606]], "pbc": [true, true, true]... | 0.42172 | 0.491741 | [
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mtgn_3355515_Rb1W1F7 | Rb1 W1 F7 | Rb1 W1 F7 | P1 | 1 | 0.000615 | 2025-12-15 03:16:35 | 1,064 | 1.689942 | 1.689558 | 1.684697 | 0.000385 | 0.00486 | 0.005245 | 0.005245 | -51.288872 | 0.00213 | 0.00219 | 0.002137 | -45.838623 | 0.042106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.318026647421302, -0.1551237669035674, 0.4110720209295812], [0.565238225514148, 5.130156137297989, 0.8817565020160867], [-0.1531697001209225, -0.1847225721305362, 5.269724084174822]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.452074673017494, 0.04629402286293616, 0.6321261573301249], [0.7972160018416495, 5.342136818254724, 1.1315755164278913], [0.04082757130201682, -0.008042788499181032, 5.530376421471662]], "pbc": [true, true, true], "a":... | 0.002152 | 0.00219 | [
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mtgn_779433_Ti5N4 | Ti5 N4 | Ti10 N8 | I4/m | 87 | 0.000264 | 2025-12-15 03:24:50 | 1,064 | 5.078077 | 4.481231 | 4.369381 | 0.596846 | 0.11185 | 0.708696 | 0.708696 | -86.341783 | 3.82443 | 4.365642 | 4.140735 | -87.330582 | 0.00326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.863879891847478, -0.0015903794265391, 1.7276728694096777], [1.9330646627933206, 4.7065344564554294, 0.8713159787072869], [0.0117817670104363, -0.0043664226188274, 5.158676706876185]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.864056803421603, -0.0029871921380302587, 1.7275154804081039], [1.9325075839729062, 4.7509679947065795, 0.868908061530797], [-0.007578997418536029, -0.00702469975481943, 5.201499896601071]], "pbc": [true, true, true], ... | 4.110269 | 4.365642 | [
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0.0455879543... | 6 | 6 | 0.59273 | 2.057593 | 0.630513 | 2.059843 | mattergen | mattergen_base |
mtgn_3046975_Be4Co1Ni3 | Be4 Co1 Ni3 | Be8 Co2 Ni6 | I4/mmm | 139 | 0.000087 | 2025-12-15 10:19:30 | 1,064 | 4.537823 | 4.634077 | 4.708604 | 0.096254 | 0.074527 | 0.170781 | 0.170781 | -42.135774 | 2.943185 | 2.866526 | 1.660588 | -42.985004 | 0.000577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4488127362817824, 0.0011740745290747, -1.152365254382401], [-0.3936451648702395, 3.428728393893443, -1.1451462155407648], [0.014704722809392, 0.0043910719609822, 5.745191373033914]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.480647161868978, 0.004761047974279334, -1.1669932791898094], [-0.39373646843479665, 3.4607280041993325, -1.1597210714773056], [0.012200159194627467, 0.001434731064901937, 5.810199735794559]], "pbc": [true, true, true]... | 2.490099 | 2.943185 | [
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mtgn_3629794_Ca2Fe2O4 | Ca2 Fe2 O4 | Ca4 Fe4 O8 | I4_1/amd | 141 | 0.024085 | 2025-12-15 08:16:34 | 1,064 | 2.016673 | 2.019687 | 2.042038 | 0.003014 | 0.022351 | 0.025365 | 0.025365 | -55.043569 | 0.241809 | 0.237982 | 0.204502 | -52.371891 | 0.009716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.245442101684473, -0.0011228741758642, -2.0099735175136173], [-0.9496001951915857, 4.138751805306826, -2.0086376783722026], [-0.0129635290246733, -0.0179560771611168, 5.464166031045786]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255013565844216, -0.0006412047602698355, -2.0135682765030394], [-0.9513565914372815, 4.147751170203335, -2.0124146501455478], [0.030502340204858692, 0.03631757477134821, 5.565782180154505]], "pbc": [true, true, true],... | 0.228098 | 0.241809 | [
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mtgn_3265966_Ga4Ge1Sb3 | Ga4 Ge1 Sb3 | Ga8 Ge2 Sb6 | I-42m | 121 | 0.001793 | 2025-12-15 08:32:31 | 1,064 | 4.597561 | 4.615175 | 4.619683 | 0.017614 | 0.004508 | 0.022121 | 0.022121 | -29.223928 | 0.662623 | 0.56155 | 0.301276 | -29.831619 | 0.00221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.529879563312707, -0.0051133737519379, -2.4661293335285204], [-1.1195532132827906, 5.412450146721385, -2.4679800744474583], [0.02147887963972, 0.0292427424005033, 7.43967727756095]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.570952624330903, 0.0037353825715223856, -2.49307472909251], [-1.1194578659420724, 5.45532114021722, -2.4955975240190784], [0.0014794445070141996, 0.0038067020825618744, 7.475698079160013]], "pbc": [true, true, true], ... | 0.508483 | 0.662623 | [
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mtgn_2947161_Bi1Pd3S4 | Bi1 Pd3 S4 | Bi2 Pd6 S8 | Cmmm | 65 | 0.009789 | 2025-12-15 04:58:54 | 1,064 | 2.74019 | 2.602644 | 3.886624 | 0.137546 | 1.28398 | 1.146434 | 1.28398 | -38.12507 | 1.791044 | 2.126607 | 2.643207 | -38.501114 | 0.008434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.140774578243764, -0.0331591697917119, -1.08196678607e-05], [-0.7613952135220866, 5.084715024693848, -0.0030453188909328], [0.0020212372231924, 0.0054543989226738, 6.511729687874934]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.242266617350783, 0.006611437881440515, 0.0004178270160861904], [-0.7364182836734571, 5.189436178489066, -0.0031550216416922116], [0.0026396541088571914, 0.005504809543070301, 6.465026019369953]], "pbc": [true, true, t... | 2.186952 | 2.643207 | [
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0.055210782... | 6 | 6 | 0.841838 | 0.250778 | 0.877548 | 0.24931 | mattergen | mattergen_base |
mtgn_3591311_Sc2Al1In1Au4 | Sc2 Al1 In1 Au4 | Sc6 Al3 In3 Au12 | R-3m | 166 | -0.00062 | 2025-12-15 10:07:05 | 1,064 | 5.124403 | 5.550002 | 4.948844 | 0.4256 | 0.601158 | 0.175558 | 0.601158 | -36.982554 | 3.6 | 3.753242 | 3.063635 | -37.598652 | 0.007824 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.465969301245693, -0.0169354589401703, 1.3308897598127145], [2.0138183368541935, 3.9854543933645945, 1.3327832261568155], [-0.0421848841140695, -0.0298950008090885, 8.081053052187071]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.534013968331209, 5.945158882973533e-05, 1.3716819656968178], [2.0598636224738103, 4.038826881204882, 1.3736530838438763], [-0.013240813654434939, -0.012112950527608107, 8.229080774910205]], "pbc": [true, true, true], ... | 3.472292 | 3.753242 | [
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0.039520855... | 6 | 6 | 0.058621 | 0.955606 | 0.033242 | 0.935234 | mattergen | mattergen_base |
mtgn_3386335_Ba1Ta2O6 | Ba1 Ta2 O6 | Ba1 Ta2 O6 | P4/mmm | 123 | 0.00511 | 2025-12-15 05:56:22 | 1,064 | 2.414533 | 2.407793 | 2.371193 | 0.00674 | 0.036601 | 0.043341 | 0.043341 | -81.850578 | 0.00847 | 0.008286 | 0.007401 | -81.996674 | 0.002198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9894585980607085, -0.0019268564641854, 0.0034988506764505], [0.003259925100993, 3.577529683677963, -1.766315772563099], [-0.0082958468231412, 0.0128868643936529, 9.043808231063798]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.006555574505532, -0.0019159749893662339, 0.003530750605478058], [0.0032833976754804524, 3.5925573457802815, -1.773859378913688], [-0.008304384166005197, 0.022277546779291512, 9.101343257994925]], "pbc": [true, true, t... | 0.008052 | 0.00847 | [
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-0.... | 0 | 0 | 0.196124 | 0.00491 | 0.196379 | 0.002936 | mattergen | mattergen_base |
mtgn_3296795_Mg3Ge3Pt3 | Mg3 Ge3 Pt3 | Mg3 Ge3 Pt3 | P-62m | 189 | -0.000024 | 2025-12-15 02:43:05 | 1,064 | 2.952016 | 4.768393 | 4.73927 | 1.816377 | 0.029123 | 1.787254 | 1.816377 | -41.854494 | 4.739609 | 6.398529 | 6.422139 | -42.483589 | 0.008428 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5122864108016363, 0.0003890043209255, -0.0010317068504574], [-0.0015602377075103, 6.0707923261168375, -3.5060726081107036], [0.0021269905342734, -0.0025561813057396, 7.011493748250061]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.632449189846547, 0.0003768615011574333, -0.0010418054570998307], [-0.0016412885520379957, 6.09808643941594, -3.519511314325067], [0.002203547688656203, -0.000752682930405984, 7.041511303151403]], "pbc": [true, true, t... | 5.853426 | 6.422139 | [
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0.05223889... | 6 | 6 | 0.821844 | 0.402402 | 0.633319 | 0.284005 | mattergen | mattergen_base |
mtgn_3272587_Mn2P1Cl1O4 | Mn2 P1 Cl1 O4 | Mn2 P1 Cl1 O4 | P1 | 1 | 0.01252 | 2025-12-15 07:56:13 | 1,064 | 1.813534 | 1.877581 | 1.847812 | 0.064046 | 0.029769 | 0.034277 | 0.064046 | -58.862073 | 0.002536 | 0.002929 | 0.002787 | -57.437099 | 0.021549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2803916259629435, -0.0117988739176143, 2.211165151308242], [2.0061519997581936, 4.841471775503337, 1.4276092447427733], [-0.0490858950477866, 0.0035168951435843, 5.998115836317444]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.321887481866745, 0.048705353976666595, 2.2909630580333706], [2.081476685359205, 4.919782077923502, 1.5036419569655972], [-0.009495898258559742, 0.039622434338925955, 6.137650674272181]], "pbc": [true, true, true], "a"... | 0.002751 | 0.002929 | [
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mtgn_2883427_Ga1Pd5S1 | Ga1 Pd5 S1 | Ga1 Pd5 S1 | P4/mmm | 123 | 0.002063 | 2025-12-15 01:13:58 | 1,064 | 4.324017 | 4.324031 | 5.919358 | 0.000014 | 1.595327 | 1.595341 | 1.595341 | -35.665264 | 3.103711 | 3.104488 | 2.923045 | -35.789143 | 0.000201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.91789757295564, 0.0020056036461742, 0.0002963684399687], [-0.0017001552421688, 3.917769437827707, -0.0003764274114181], [0.0002899131135078, 0.0012815380825445, 6.734174260823901]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.97370612339993, 0.0019025101896389506, 0.00025841057959473206], [-0.0018558674242232119, 3.9732527648972815, -0.00031638320629180416], [0.00022012430178348227, 0.0014152690845729875, 6.856069119001788]], "pbc": [true,... | 3.043748 | 3.104488 | [
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0.063837392... | 6 | 6 | 0.93739 | 0.739187 | 0.945793 | 0.713411 | mattergen | mattergen_base |
mtgn_751297_Ag3Ge1Te4 | Ag3 Ge1 Te4 | Ag6 Ge2 Te8 | I-42m | 121 | 0.000097 | 2025-12-15 01:43:33 | 1,064 | 3.275112 | 3.323854 | 3.413986 | 0.048741 | 0.090132 | 0.138874 | 0.138874 | -25.739629 | 1.222645 | 1.24121 | 1.046709 | -26.338463 | 0.007937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.686969874306962, -0.0064107063538433, -2.5404318971109165], [-1.153089206907216, 5.5690938203020695, -2.5333779542835235], [0.0458530473654178, 0.0520357385234624, 7.683744079089902]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8074750004849145, 0.0005994259984106082, -2.606058018334286], [-1.169729419055844, 5.6868946016294295, -2.5970409448685343], [0.004713988698334269, 0.004030720201017734, 7.787898732262031]], "pbc": [true, true, true],... | 1.170188 | 1.24121 | [
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0.07906882... | 1 | 1 | 0.122005 | 0.491549 | 0.122962 | 0.548413 | mattergen | mattergen_base |
mtgn_2937409_Cs1Tl1Pt1Cl6 | Cs1 Tl1 Pt1 Cl6 | Cs1 Tl1 Pt1 Cl6 | P312 | 149 | 0.007196 | 2025-12-15 06:59:07 | 1,064 | 2.004491 | 2.004392 | 1.944752 | 0.0001 | 0.05964 | 0.059739 | 0.059739 | -28.833178 | 0.009279 | 0.00928 | 0.007816 | -28.930201 | 0.024104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.643315885901828, -0.0037394337955161, 0.0059916264446256], [-3.816675215181749, 6.622381460414943, 0.0043233800077433], [-0.0055939674712813, -0.0053872419814113, 6.461208542846976]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.633982360608635, -0.0036108111819364167, 0.007817201481250905], [-3.8118996702250842, 6.624985289080038, 0.0020759498501821076], [-0.0044118806966819794, -0.0070423830401364525, 6.92329641340302]], "pbc": [true, true,... | 0.008792 | 0.00928 | [
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mtgn_630578_Ba1Sn1Os1O6 | Ba1 Sn1 Os1 O6 | Ba1 Sn1 Os1 O6 | P312 | 149 | 0.003369 | 2025-12-15 08:24:21 | 1,064 | 2.023197 | 2.033849 | 2.245919 | 0.010652 | 0.212069 | 0.222721 | 0.222721 | -61.65106 | 0.124209 | 0.12142 | 0.052451 | -61.700005 | 0.002591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.425892814235569, -0.0007254186230271, 0.0025557612522024], [-2.713457074181037, 4.697628635014842, 0.0006040225893024], [-9.61462549684e-05, -0.0002869354839701, 5.697378368740661]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.450223895520107, 0.00024333594963373475, 0.002336846219687897], [-2.7247834861855487, 4.718454894046837, 0.0007335283007089001], [-0.0003326991830177284, -0.000267440615275486, 5.7087930617916225]], "pbc": [true, true... | 0.09936 | 0.124209 | [
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mtgn_3560195_In1Hg1F5 | In1 Hg1 F5 | In2 Hg2 F10 | C2/m | 12 | 0.003724 | 2025-12-15 00:37:34 | 1,064 | 1.74468 | 1.636309 | 1.684046 | 0.108371 | 0.047737 | 0.060634 | 0.108371 | -25.81835 | 0.003066 | 0.002628 | 0.003296 | -26.5776 | 0.037302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.569470941747528, 0.0798576571727911, -2.097592796206628], [-0.8326783086992596, 4.818130219782209, -2.1067464731590473], [-0.00685408440078, 0.0038952794101493, 4.206329600647522]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.545610077334958, 0.024904190747080324, -2.0865235982867243], [-0.8809169672551183, 5.020964325827841, -2.1004578313843405], [-0.005332306141367174, 0.0019137040358048732, 4.18810523759524]], "pbc": [true, true, true],... | 0.002997 | 0.003296 | [
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mtgn_3067957_Ba1Sr1H6Ru1 | Ba1 Sr1 H6 Ru1 | Ba1 Sr1 H6 Ru1 | P3m1 | 156 | 0.009261 | 2025-12-15 07:17:03 | 1,064 | 2.410863 | 2.622793 | 2.622774 | 0.21193 | 0.000019 | 0.211911 | 0.21193 | -37.152234 | 0.01263 | 0.01853 | 0.01853 | -37.503929 | 0.039258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7808834761011525, -0.0030694101415626, 0.0067917804498446], [-0.0015240643050497, 4.528776809625345, 2.6139285301636286], [-0.0065825135898344, 0.0006838475096843, 5.229571058386858]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.200121692640286, -0.00405288567171461, 0.007811293067801784], [-0.0020839888090544525, 4.615013118882745, 2.663726425615584], [-0.006179280768564564, 0.0004047129914518577, 5.329707403949223]], "pbc": [true, true, tru... | 0.016563 | 0.01853 | [
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-0.03279... | 6 | 6 | 0.297484 | 0.566498 | 0.247676 | 0.526561 | mattergen | mattergen_base |
mtgn_3539686_Rb3Ca1Cl5 | Rb3 Ca1 Cl5 | Rb6 Ca2 Cl10 | Immm | 71 | 0.002938 | 2025-12-15 06:05:19 | 1,064 | 1.62607 | 1.627268 | 1.614559 | 0.001199 | 0.012709 | 0.01151 | 0.012709 | -32.788759 | 0.001476 | 0.001444 | 0.001394 | -32.946796 | 0.008857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.247600677708164, 0.0009511885517089, 0.0023787098902347], [-2.6258793063443275, 7.909058639229562, -3.820685989489297], [7.31748945584e-05, -0.0005247922567443, 7.633795687269185]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.327297124483494, 0.001056775725444951, 0.002363679612354242], [-2.66558749081267, 7.907922040998889, -3.832029917351512], [4.127557553274021e-05, -0.0012887089904812276, 7.654903653405276]], "pbc": [true, true, true],... | 0.001438 | 0.001476 | [
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-0.0469... | 6 | 6 | 0.073977 | 0.069822 | 0.068083 | 0.070263 | mattergen | mattergen_base |
mtgn_3140771_Ca2Cr2As2O2 | Ca2 Cr2 As2 O2 | Ca2 Cr2 As2 O2 | P4/nmm | 129 | 0.052273 | 2025-12-15 07:58:11 | 1,064 | 3.839059 | 3.836322 | 3.3573 | 0.002737 | 0.479022 | 0.481759 | 0.481759 | -51.680879 | 1.799855 | 1.801074 | 1.423048 | -51.761688 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.24570608291875, -0.0046722908310845, -0.0021149277288694], [0.0056838113704438, 4.244340336864813, -0.0012315519937393], [0.0056749583767124, -0.0067967638414596, 7.754648103809883]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.252104096066292, -0.005187377248691395, -0.00010319311434886531], [0.0051808561009745015, 4.251285241683393, 0.003353002400129411], [0.012377324756770156, 0.006231326321266356, 10.428087863370381]], "pbc": [true, true... | 1.674659 | 1.801074 | [
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0.010... | 6 | 6 | 0.439597 | 0.275324 | 0.442086 | 0.255792 | mattergen | mattergen_base |
mtgn_994402_Rb3Sn2Te4 | Rb3 Sn2 Te4 | Rb3 Sn2 Te4 | P-1 | 2 | -0.000049 | 2025-12-15 08:48:42 | 1,064 | 3.01692 | 3.066213 | 3.026838 | 0.049293 | 0.039375 | 0.009918 | 0.049293 | -29.127296 | 0.449449 | 0.483593 | 0.411155 | -29.813324 | 0.016089 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.564123790138018, 0.0076227830845722, 0.9174102344950061], [1.9150183390006943, 7.9887391223364155, 1.5169656370836715], [-0.0150110288883598, -0.0025561269463732, 9.108284882751118]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.702170784107819, -0.09440587392317863, 1.051261495498621], [1.8655442498861496, 7.920405490793303, 1.4270471720702778], [0.20561470800961223, -0.15242670371324357, 9.08876828399875]], "pbc": [true, true, true], "a": 5... | 0.448066 | 0.483593 | [
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0.025... | 1 | 1 | 0.733123 | 0.158493 | 0.749744 | 0.148875 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_773997_Mn1Tl1As1O6 | Mn1 Tl1 As1 O6 | Mn1 Tl1 As1 O6 | P312 | 149 | -0.003645 | 2025-12-15 09:30:39 | 1,064 | 3.125692 | 3.125767 | 3.157905 | 0.000075 | 0.032137 | 0.032212 | 0.032212 | -56.652369 | 0.104649 | 0.104502 | 0.336394 | -54.411755 | 0.010126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9924075237727585, 0.0047672619454332, -0.0012760518574214], [-2.5005879362369123, 4.321859832998967, -0.0013955632469909], [0.0015814955079068, 0.0016771115544801, 4.830535418282277]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.006838357305751, 0.004816890588686785, -0.0006936707457917226], [-2.5077850702509745, 4.333800607378187, -0.0029359053419195686], [0.0021505218854034054, 0.00028651686650545024, 4.829709061724308]], "pbc": [true, true... | 0.181848 | 0.336394 | [
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mtgn_3372875_Ba1Os1Ru1O6 | Ba1 Os1 Ru1 O6 | Ba1 Os1 Ru1 O6 | P312 | 149 | -0.000683 | 2025-12-15 09:19:09 | 1,064 | 3.532952 | 3.533258 | 2.272399 | 0.000306 | 1.260859 | 1.260553 | 1.260859 | -65.56314 | 3.352395 | 3.35543 | 0.425673 | -65.357719 | 0.022307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.341817545274836, 0.0177302472495831, -0.0071256350765023], [-2.6865931524094795, 4.617774699303652, -0.0098937151190177], [0.008363974243014, 0.0162368518997982, 5.577994774052443]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.396176899350934, 0.01921511012782572, -0.007605507452725408], [-2.7128028221628133, 4.664661438199858, -0.009139785278288695], [0.007839894528346656, 0.016797221274617954, 5.496905176796824]], "pbc": [true, true, true... | 2.377833 | 3.35543 | [
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-0.0264... | 6 | 6 | 0.58378 | 0.122074 | 0.511075 | 0.119921 | mattergen | mattergen_base |
mtgn_1322967_P2S4Cl2 | P2 S4 Cl2 | P2 S4 Cl2 | P1 | 1 | 0.005122 | 2025-12-15 03:44:17 | 1,064 | 2.261898 | 2.307025 | 2.200262 | 0.045127 | 0.106763 | 0.061636 | 0.106763 | -33.412414 | 0.009174 | 0.008106 | 0.007272 | -33.458141 | 0.057109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.699390201683985, 0.016241469608147, 0.0645374719100052], [-0.0636489437257832, 5.403085151757127, -3.1127946648484808], [0.1392640964463752, 0.0974058511908214, 7.176026141156518]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.821967955725394, -0.0633717713018238, 0.18429880421196618], [-0.19671225241685839, 5.8940779041923745, -3.354746069629528], [0.2800058662591185, 0.1941695363019279, 7.886797607734335]], "pbc": [true, true, true], "a":... | 0.008184 | 0.009174 | [
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-0.059232... | 6 | 6 | 0.276921 | 0.006423 | 0.308052 | 0.020733 | mattergen | mattergen_base |
mtgn_3615292_Mg3Sc3Pd1Pb2 | Mg3 Sc3 Pd1 Pb2 | Mg3 Sc3 Pd1 Pb2 | P-62m | 189 | -0.00117 | 2025-12-15 00:31:23 | 1,064 | 2.802408 | 4.869048 | 4.869276 | 2.06664 | 0.000228 | 2.066868 | 2.066868 | -39.23182 | 3.459132 | 3.087318 | 3.087985 | -40.238907 | 0.017486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.13194912318839, 0.003913745080577, -0.0029410125615157], [-0.0087625004172449, 6.3419662648862145, -3.6686767508019944], [0.00521611393383, 0.0066923447740482, 7.327520992648426]], "pbc": [true, true, true], "a": 4.13... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.148881151347458, 0.003875714997077014, -0.0030317124553058006], [-0.009001016693110616, 6.50974416412947, -3.765173920795908], [0.005205859021758341, 0.006264035152734785, 7.519210786717213]], "pbc": [true, true, true... | 3.211478 | 3.459132 | [
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mtgn_761208_Ba2Mn1F6 | Ba2 Mn1 F6 | Ba2 Mn1 F6 | P-3m1 | 164 | 0.005465 | 2025-12-15 09:12:30 | 1,064 | 1.675291 | 1.673559 | 1.673709 | 0.001732 | 0.000149 | 0.001583 | 0.001732 | -53.565926 | 0.001164 | 0.001165 | 0.001165 | -53.456825 | 0.001747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4627750516938995, -0.0007909330622594, 0.0002547593575833], [0.0023863927252149, 5.20134845657833, -2.9990409418553146], [-0.0012432556993214, -0.003779041759346, 6.0040849111735355]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500667573611813, -0.0008130694537013714, 0.00010088000092013579], [0.0024943175915288596, 5.248898815708268, -3.0266509796638554], [-0.0014641422224846946, -0.004187184128954961, 6.058712216490068]], "pbc": [true, tru... | 0.001165 | 0.001165 | [
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mtgn_3518941_Li1Mg1Cd6 | Li1 Mg1 Cd6 | Li1 Mg1 Cd6 | P4/mmm | 123 | 0.000112 | 2025-12-15 06:47:48 | 1,064 | 1.535113 | 1.53474 | 1.58963 | 0.000373 | 0.05489 | 0.054517 | 0.05489 | -8.675349 | 11.143382 | 11.143385 | 11.035023 | -9.846999 | 0.002115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.355635138489805, -0.0005740722711829, 0.0008639533597042], [-0.000896622053707, 4.355601582294274, -0.000429846473171], [-0.0003176656742339, 0.0004038128170691, 8.628164369469129]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442351490659427, 5.386394191700623e-05, 0.0008232016852059663], [-0.0002750780439256006, 4.442514358267264, -0.0005157926073037011], [-0.0004342585498753662, 0.00025515667713266725, 8.804462093683387]], "pbc": [true, ... | 11.107263 | 11.143385 | [
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-0.0729... | 6 | 6 | 1.333383 | 1.431129 | 1.266843 | 1.382761 | mattergen | mattergen_base |
mtgn_3242629_Cu4Sb4 | Cu4 Sb4 | Cu8 Sb8 | C2/m | 12 | 0.003331 | 2025-12-15 03:12:53 | 1,064 | 4.45361 | 5.383465 | 5.883829 | 0.929855 | 0.500364 | 1.430219 | 1.430219 | -30.920704 | 5.064824 | 6.89568 | 6.554567 | -32.601078 | 0.01786 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.941137029213294, 0.0092310381474777, 1.3097465965452746], [1.3776548961617334, 5.9751048238048785, 2.4140200016567084], [0.0403423047170463, 0.0420360219950113, 6.4651549032518005]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0003305308022075, 0.007635435996533656, 1.328913602521156], [1.4033652647039632, 6.069127193310868, 2.4263014818657034], [0.04908602553603823, 0.025718184070308795, 6.535335791772989]], "pbc": [true, true, true], "a":... | 6.17169 | 6.89568 | [
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-0.01751... | 6 | 6 | 0.960904 | 2.171246 | 0.928138 | 2.160084 | mattergen | mattergen_base |
mtgn_3350632_Na2Bi1F6 | Na2 Bi1 F6 | Na2 Bi1 F6 | P-31m | 162 | 0.000747 | 2025-12-15 08:16:28 | 1,064 | 1.701258 | 1.713757 | 1.713348 | 0.012499 | 0.000408 | 0.01209 | 0.012499 | -39.29341 | 0.008817 | 0.007848 | 0.00785 | -39.66848 | 0.010416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9260233977551025, 0.0003694869941587, -0.0050951389968707], [-0.0038222358774102, 4.85862606795211, -2.8034358799835237], [0.0056532543586588, -0.002007419105088, 5.609523153239045]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912640265626649, 0.0011774814594017545, -0.0054405540951925615], [-0.0028924684437141275, 4.965182177411798, -2.864182832850978], [0.00538060768493382, -0.0009747278921986164, 5.732939163894543]], "pbc": [true, true, ... | 0.008172 | 0.008817 | [
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-0.1... | 0 | 0 | 0.172741 | -0.026169 | 0.171245 | -0.016024 | mattergen | mattergen_base |
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