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values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_6105806_ | Mg1 Sc1 Pd2 | Mg1 Sc1 Pd2 | P4/mmm | 123 | -0.00001 | 2026-02-12 18:36:05 | 1,064 | 2.540204 | 2.542189 | 1.124085 | 0.001984 | 1.418104 | 1.416119 | 1.418104 | -21.395921 | 2.777434 | 2.776387 | 4.046179 | -21.630886 | 0.00238 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1726232642423713, 0.0052457723128798, 0.000622865279326], [-0.005206765167, 3.1726969899222, -0.0011802761615559], [-0.0012596778917406, 0.0029761406634839, 6.557357392291229]], "pbc": [true, true, true], "a": 3.17262... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.264107479148672, 0.006623854706061817, 0.0004908338347904518], [-0.0041294411559223265, 3.2640984429815316, -0.001047624497465917], [-0.0015464138316218774, 0.0033073688122369923, 6.503558575555458]], "pbc": [true, tr... | 3.2 | 4.046179 | [
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-0.0273104... | 6 | 6 | 0.274365 | 1.458683 | 0.213119 | 1.331392 | mattergen | mattergen_base |
mtgn_4068780_LiSnPtRh | Li1 Sn1 Pt1 Rh1 | Li2 Sn2 Pt2 Rh2 | I-4m2 | 119 | -0.000362 | 2026-02-12 17:44:19 | 1,064 | 4.484724 | 3.814172 | 2.560312 | 0.670551 | 1.25386 | 1.924412 | 1.924412 | -21.484319 | 1.418114 | 2.075431 | 3.354728 | -21.741585 | 0.000152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7114961487902427, -0.0044320199944473, -1.9104381848532725], [-0.9881402075062842, 3.578256111529362, -1.909121572967658], [-0.0276305384243966, -0.0381151129690945, 4.498103394027032]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.781635786135335, -0.000513267745126679, -1.9484057536611086], [-1.0031977592853953, 3.6472285569356333, -1.9475378731171624], [-0.046601708590598874, -0.06361660506800566, 4.551795206856115]], "pbc": [true, true, true... | 2.282757 | 3.354728 | [
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0.0613612... | 6 | 6 | 1.251307 | 1.185172 | 1.131947 | 1.097029 | mattergen | mattergen_base |
mtgn_6053167_ | Hf1 In1 Cu2 | Hf4 In4 Cu8 | Fm-3m | 225 | -0 | 2026-02-12 18:57:45 | 1,064 | 5.582437 | 5.580998 | 5.583072 | 0.001439 | 0.002074 | 0.000635 | 0.002074 | -20.567298 | 0.547727 | 0.54776 | 0.547718 | -21.581985 | 0.000073 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.879499766610423, 0.0004553880650947, 2.2396990937479644], [1.2935476360141585, 3.6567909142469595, 2.2388475871720983], [0.0007068445568431, 0.0003719696839158, 4.479493198099151]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9212971354027015, 0.00026844272027531024, 2.2635040286778176], [1.3071780326417706, 3.696767544108601, 2.2628605123684102], [0.0003962425147100291, 0.00041687946801275967, 4.527655294737881]], "pbc": [true, true, true... | 0.547735 | 0.54776 | [
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-0.07... | 6 | 6 | 0.243748 | 2.996168 | 0.229497 | 2.930833 | mattergen | mattergen_base |
mtgn_3303014_Lu2Ni2Sn1 | Lu2 Ni2 Sn1 | Lu4 Ni4 Sn2 | Cmmm | 65 | -0.000709 | 2026-02-12 17:06:06 | 1,064 | 4.496027 | 5.072235 | 3.881436 | 0.576208 | 1.190799 | 0.614591 | 1.190799 | -26.779344 | 1.937978 | 2.038865 | 2.11758 | -27.727032 | 0.002338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.849033786612204, 0.0015725475800327, -1.1112498754456042], [-0.0022270586704864, 3.4505652856666544, -0.0025284746035737], [-0.044815407913609, 0.0052966671655766, 7.060639427850985]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.792843294652961, 0.0016119373777746223, -1.0954004083379507], [-0.002189838850384966, 3.532738828295128, -0.002480049316283761], [0.018007529853326334, 0.0056445954497588826, 7.175331599792499]], "pbc": [true, true, t... | 2.031474 | 2.11758 | [
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0.027... | 6 | 6 | 1.272554 | 1.527804 | 1.23778 | 1.490223 | mattergen | mattergen_base |
mtgn_6149886_ | Al2 Cu1 Rh1 | Al2 Cu1 Rh1 | P4/mmm | 123 | -0.000001 | 2026-02-12 19:00:12 | 1,064 | 2.303126 | 1.82447 | 1.826767 | 0.478656 | 0.002297 | 0.476359 | 0.478656 | -20.98961 | 3.066397 | 6.25968 | 6.260677 | -21.571798 | 0.00023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.949985798142795, -0.0003329402554174, 0.0010280580434004], [0.0003366944348963, 4.199113300406592, -0.0031529072320004], [-0.001569480561392, 0.0031276731041576, 4.199386409468619]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0382488101108267, -0.0003225352539197965, 0.0009721190920851823], [0.00036223720098756113, 4.211578036323423, -0.004046221642761477], [-0.0016965637509943619, 0.0022534230903026686, 4.2125114589972865]], "pbc": [true,... | 5.195585 | 6.260677 | [
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0.0366457653... | [
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0.0354024061... | 6 | 6 | 0.167762 | 0.230072 | 0.162921 | 0.211225 | mattergen | mattergen_base |
mtgn_6216112_ | Mn1 Al2 Cu1 | Mn1 Al2 Cu1 | P4/mmm | 123 | -0.000001 | 2026-02-12 18:07:04 | 1,064 | 4.231596 | 4.231585 | 3.592956 | 0.000012 | 0.638629 | 0.638641 | 0.638641 | -21.139384 | 3.336211 | 3.336422 | 1.898771 | -21.678059 | 0.009277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.800114078425739, 0.0003522161927974, -0.0011854350585388], [-0.0003524066300853, 2.799990637117207, 0.0007753487623722], [0.0030406786194702, -0.0014216960466154, 6.4891604698294545]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.759058995254711, 0.0003475886230099494, -0.001253888602313765], [-0.00034678809187384507, 2.7590532693214627, 0.0006772185155719351], [0.0030172128659854817, -0.0017419571802178787, 6.940114693701435]], "pbc": [true, ... | 2.857135 | 3.336422 | [
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0.028760171... | [
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0.024781953411... | 6 | 6 | 0.018575 | 0.957649 | 0.01574 | 0.8659 | mattergen | mattergen_base |
mtgn_6110968_ | Ce2 Tl1 Ni2 | Ce4 Tl2 Ni4 | Cmmm | 65 | -0.000017 | 2026-02-12 17:19:35 | 1,064 | 5.179704 | 5.003057 | 4.246464 | 0.176648 | 0.756593 | 0.933241 | 0.933241 | -26.840891 | 3.732819 | 4.026708 | 3.821368 | -27.713791 | 0.000751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5149024986467423, -0.0007608547125503, -0.0019158693625118], [0.0007191050216551, 3.9366669002036576, -1.0748066485692827], [0.0037057517503685, -0.0792128944090844, 7.452154103251751]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.658856102543154, -0.0009863385354236776, -0.0018468755039834771], [0.00044383136705254586, 3.8104238232835783, -1.0391866207503115], [0.004164657690973696, 0.050169333390841606, 7.6697062768519855]], "pbc": [true, tru... | 3.860298 | 4.026708 | [
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0.055618... | 6 | 6 | 0.440512 | 1.920453 | 0.489319 | 1.794663 | mattergen | mattergen_base |
mtgn_2923803_La2As1I1 | La2 As1 I1 | La6 As3 I3 | R-3m | 166 | -0.000019 | 2026-02-12 18:18:25 | 1,064 | 1.464167 | 1.387912 | 2.771472 | 0.076255 | 1.38356 | 1.307305 | 1.38356 | -21.576916 | 2.922856 | 2.850649 | 3.755856 | -21.707829 | 0.004729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.224614264000969, -0.0031053466824971, 1.1903322447317468], [1.941491887381, 3.752086715103962, 1.1898057628592815], [0.0438027458224353, 0.0273307087851299, 7.939040973712471]], "pbc": [true, true, true], "a": 4.38910... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205985220173164, 0.00032654966081503977, 1.184889238156133], [1.9358961113129587, 3.734059640308735, 1.1846116603282857], [-0.06413326962605974, -0.03772671530341025, 8.28525760184975]], "pbc": [true, true, true], "a"... | 3.176454 | 3.755856 | [
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0.017042181830... | 6 | 6 | 0.955996 | 2.225376 | 0.907061 | 2.432572 | mattergen | mattergen_base |
mtgn_3061715_Ba1Li2Nd1Sn2 | Ba1 Li2 Nd1 Sn2 | Ba1 Li2 Nd1 Sn2 | P-3m1 | 164 | -0.00001 | 2026-02-12 19:26:10 | 1,064 | 3.261698 | 3.256539 | 4.503906 | 0.005159 | 1.247367 | 1.242208 | 1.247367 | -24.452178 | 2.546404 | 2.601259 | 1.250226 | -22.230036 | 0.015825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.934918491964518, 0.003690798897362, -0.0082607916326173], [-2.463724364530353, 4.267232927459907, 0.0006035478967865], [-0.0123788845589889, -0.0089255379868277, 8.186131986422172]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9235183523187835, -0.0003446306071914601, -0.0006117409514881273], [-2.461509509131161, 4.263814396924216, 0.0008736484319811885], [0.000836217863767119, -0.0009331831964061203, 8.444020995594299]], "pbc": [true, true... | 2.13263 | 2.601259 | [
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0.0060782... | 6 | 6 | 0.411132 | 1.325366 | 0.382547 | 1.267364 | mattergen | mattergen_base |
mtgn_6161381_ | Li2 Hf1 As2 | Li2 Hf1 As2 | P-3m1 | 164 | -0.000011 | 2026-02-12 19:17:24 | 1,064 | 7.012721 | 7.019692 | 2.437942 | 0.006971 | 4.58175 | 4.574779 | 4.58175 | -27.229979 | 1.722805 | 1.732419 | 1.217523 | -27.307432 | 0.009562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9078757086133655, 0.0062447180003387, -0.0030735083070811], [-1.959268487128879, 3.380696469384694, -0.0039379836190752], [0.0044091917128179, 0.0105131114674978, 6.6890308284601625]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9839162722909696, 0.007421658931413559, -0.0014302363888669374], [-1.996479255849628, 3.445349523240632, -0.0039772569628991825], [0.007288535184056974, 0.01223903672874577, 6.672808841893027]], "pbc": [true, true, tr... | 1.557582 | 1.732419 | [
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0.042514... | 6 | 6 | 0.255216 | 0.736111 | 0.256075 | 0.764589 | mattergen | mattergen_base |
mtgn_6017919_ | K1 Ge2 Rh2 | K2 Ge4 Rh4 | I4/mmm | 139 | -0.000026 | 2026-02-12 19:38:53 | 1,064 | 4.622244 | 4.578122 | 4.106066 | 0.044123 | 0.472056 | 0.516178 | 0.516178 | -26.793134 | 1.403831 | 1.360219 | 1.197363 | -27.281702 | 0.022503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9457691376570705, -0.0049033739778703, -1.3174626037289483], [-0.439309366800545, 3.9215610745322684, -1.3198749609504898], [-0.0585893288813056, -0.0637563221900047, 6.365951285512587]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.007655017564235, -0.004690445991338879, -1.340431786697936], [-0.4456588592274832, 3.9818384911749125, -1.3421246519412595], [-0.013366688209536029, -0.011852455242907794, 6.615173096521295]], "pbc": [true, true, true... | 1.320471 | 1.403831 | [
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0.01983588166... | 6 | 6 | 0.629152 | 0.27903 | 0.579519 | 0.249865 | mattergen | mattergen_base |
mtgn_3041032_Sc2Co1Hg1 | Sc2 Co1 Hg1 | Sc2 Co1 Hg1 | P4/mmm | 123 | -0.000006 | 2026-02-12 18:41:45 | 1,064 | 3.775064 | 3.775072 | 3.292661 | 0.000008 | 0.482412 | 0.482403 | 0.482412 | -21.222671 | 3.370565 | 3.370545 | 1.877023 | -21.670546 | 0.008774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1640188162072964, 0.0001781608759704, 0.0003851343019954], [-0.0002134394692612, 3.164008147022188, 0.0001615405457437], [-0.0013382476424837, -0.0014304242664182, 7.092040539463973]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2010856956812375, 0.00021143001051809976, 0.00033048159893063055], [-0.00018476562397272905, 3.2011368128401516, 0.000335166045197837], [-0.0014995205788278143, -0.0010736848239316717, 7.291496123528592]], "pbc": [tru... | 2.872711 | 3.370565 | [
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mtgn_6156023_ | Na1 Li2 La1 Bi2 | Na1 Li2 La1 Bi2 | P-3m1 | 164 | -0.000005 | 2026-02-12 19:11:55 | 1,064 | 5.662328 | 5.663019 | 3.965602 | 0.000691 | 1.697417 | 1.696726 | 1.697417 | -21.972108 | 1.06722 | 1.067328 | 0.852468 | -22.05518 | 0.01211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.780060259595565, -0.0007807023437501, -0.0003231608086886], [-2.3892908549862892, 4.139923176794762, 0.0007950191257356], [0.0008544623624271, -0.0013428214603491, 7.664901153569249]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.853069971596903, -0.0008856882862408705, -0.0003693205873176259], [-2.4258650340138064, 4.203301874340707, 0.0008757450712641475], [0.0007960236837008133, -0.001260567641036205, 7.686375771695923]], "pbc": [true, true... | 0.995672 | 1.067328 | [
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-0.027... | 6 | 6 | 0.329156 | 1.584224 | 0.324327 | 1.488393 | mattergen | mattergen_base |
mtgn_6152865_ | Eu1 In2 Sb1 | Eu1 In2 Sb1 | P4/mmm | 123 | -0.000004 | 2026-02-12 18:02:02 | 1,064 | 4.034575 | 4.031196 | 4.931495 | 0.003378 | 0.900298 | 0.89692 | 0.900298 | -21.575755 | 5.149155 | 5.123529 | 3.378793 | -21.754593 | 0.000139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.594432141753639, -0.001602675118926, -0.0010895854224098], [0.0017022833131556, 4.596109358778419, 0.0018083182622884], [0.0010963405857144, -0.0031215101663604, 5.035546283202902]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.728211971055684, -0.0018387193855055465, -0.0011777708783320454], [0.001562151594042448, 4.729028620136291, 0.0026167596065264733], [0.0010278960426131018, -0.002295830946146574, 4.984085179093511]], "pbc": [true, tru... | 4.550492 | 5.149155 | [
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-0.... | 6 | 6 | 0.149906 | 1.058592 | 0.11064 | 1.044897 | mattergen | mattergen_base |
mtgn_2938937_Nd1Zn3Pd2 | Nd1 Zn3 Pd2 | Nd1 Zn3 Pd2 | P6/mmm | 191 | -0.000002 | 2026-02-12 16:06:56 | 1,064 | 1.653744 | 2.98062 | 3.034569 | 1.326876 | 0.053949 | 1.380825 | 1.380825 | -24.897697 | 4.479472 | 3.902191 | 3.947431 | -22.572527 | 0.000581 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275786482874344, 0.0029073042986611, -0.0098918521913005], [-0.0093514306942518, 4.602422141700124, -2.655775448948004], [3.42119110571e-05, -0.00041861320224, 5.305558583502243]], "pbc": [true, true, true], "a": 4.27... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.288318798640668, 0.005639490134825972, -0.0051413736008322775], [-0.009593040943150648, 4.693287543920697, -2.712094709842115], [0.006167620353337673, 0.0009672643652677472, 5.42047473026855]], "pbc": [true, true, tru... | 4.109698 | 4.479472 | [
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mtgn_3510082_Li1Pr1Mg2Ge2 | Li1 Pr1 Mg2 Ge2 | Li1 Pr1 Mg2 Ge2 | P-3m1 | 164 | -0.000009 | 2026-02-12 18:27:56 | 1,064 | 5.797462 | 5.797007 | 4.972382 | 0.000455 | 0.824625 | 0.82508 | 0.82508 | -23.52081 | 2.564657 | 2.564565 | 1.795156 | -22.186686 | 0.017677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.485494127992759, -0.0011315862113557, 0.0012064958262317], [-2.241763161799719, 3.885017331627078, 0.0010563356187058], [-0.0012576173908082, -0.0031411227243036, 6.989779894081116]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.534205189244843, -0.0011182548630922946, 0.0009925313605323824], [-2.2660859639557063, 3.927742923301853, 0.0015002381997207487], [-0.0016260961699553912, -0.002602838564647419, 7.082553859393404]], "pbc": [true, true... | 2.308126 | 2.564657 | [
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0.0421685... | 6 | 6 | 0.305971 | 0.693219 | 0.288499 | 0.676674 | mattergen | mattergen_base |
mtgn_6136918_ | In1 Ni1 H1 Rh2 | In1 Ni1 H1 Rh2 | P4/mmm | 123 | -0 | 2026-02-12 18:26:49 | 1,064 | 4.858187 | 4.255434 | 4.257637 | 0.602754 | 0.002204 | 0.60055 | 0.602754 | -26.804451 | 3.803641 | 4.904224 | 4.904128 | -27.542686 | 0.000184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7055010471250296, -0.0018657991996511, 0.0025461726631041], [0.0022418948541499, 3.993339446862471, 0.0018889969817096], [-0.0022298628185062, -0.0018695977957446, 3.9935098964495412]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7528216834512875, -0.0026801938779598042, 0.0015458047668985228], [0.001424706085816681, 4.052721477574203, 0.0012735895653261586], [-0.003374897147677076, -0.0025396664244802924, 4.052468778654113]], "pbc": [true, tr... | 4.537331 | 4.904224 | [
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0.0153401... | 6 | 6 | 0.858549 | 0.233234 | 0.888611 | 0.225837 | mattergen | mattergen_base |
mtgn_3618896_Lu2Ag1Rh1 | Lu2 Ag1 Rh1 | Lu2 Ag1 Rh1 | Pmmm | 47 | -0.000005 | 2026-02-12 16:27:22 | 1,064 | 2.381611 | 2.89613 | 4.365631 | 0.514519 | 1.469501 | 1.984019 | 1.984019 | -21.460899 | 3.540293 | 1.728082 | 1.339451 | -21.971485 | 0.00197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.296367752315032, -0.0001575657046524, 6.8348521697e-06], [-4.44730442484e-05, 3.4943699026055333, 0.0003547520500527], [-0.0005746615233794, -0.00011259715191, 7.1110765541558045]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.404684389764671, -4.90300334510451e-05, 0.00017308740396597047], [2.3852026825565452e-05, 3.4047997262772314, 0.00016767377859955526], [-0.00026166822160072996, -0.0004965524212302171, 7.233787971064513]], "pbc": [tru... | 2.202609 | 3.540293 | [
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mtgn_756432_Sn1Te1Se4 | Sn1 Te1 Se4 | Sn1 Te1 Se4 | P2/m | 10 | -0.000008 | 2026-02-12 19:24:53 | 1,064 | 6.474448 | 5.100209 | 6.099027 | 1.374239 | 0.998818 | 0.375421 | 1.374239 | -21.987352 | 2.064045 | 0.596936 | 1.645459 | -22.045097 | 0.042881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.922590062381032, 0.0038972324376995, -0.0007528115541888], [-0.0033072942375672, 6.175143807513453, 0.0680156987026867], [0.0004074082000389, -0.1419270653780098, 6.754471433093935]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9251189298354854, 0.002852406715574821, -0.0002547060468211544], [-0.0050998840275070165, 6.667387182624583, 0.2473880433279208], [0.001198517568517592, 0.04250930896867656, 6.8681096186321176]], "pbc": [true, true, t... | 1.43548 | 2.064045 | [
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0.067... | 6 | 6 | 0.613024 | 0.836083 | 0.715537 | 0.826309 | mattergen | mattergen_base |
mtgn_6104364_ | La3 Mg1 O1 | La3 Mg1 O1 | Pm-3m | 221 | -0 | 2026-02-12 18:56:46 | 1,064 | 3.621467 | 3.62244 | 3.622479 | 0.000974 | 0.000039 | 0.001012 | 0.001012 | -27.07244 | 3.059824 | 3.058394 | 3.058293 | -27.368404 | 0.00011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0735955623011835, -0.0004884795374773, 0.0003279772964473], [0.0005587710411622, 5.073691568773971, 0.0004041551004556], [-0.000575285287457, -0.0002631917933523, 5.073692193331814]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.122404695119818, -0.0004808660556999465, 0.0004973741740327377], [0.000576476714091431, 5.122462724629288, 0.0003669626768971982], [-0.00041458233274866763, -0.0003068280392047584, 5.122562683139837]], "pbc": [true, t... | 3.058837 | 3.059824 | [
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-0.... | 6 | 6 | 1.147828 | 3.92187 | 1.131676 | 3.881936 | mattergen | mattergen_base |
mtgn_6209346_ | Ba2 H2 Br2 | Ba2 H2 Br2 | P4/nmm | 129 | -0.000003 | 2026-02-12 16:38:43 | 1,064 | 2.069738 | 2.069714 | 2.065749 | 0.000024 | 0.003965 | 0.003989 | 0.003989 | -22.410423 | 0.003962 | 0.003962 | 0.00426 | -22.415916 | 0.006048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.525613525144674, 0.0009577230686721, 0.0006114667774706], [-0.0009915864999448, 4.526007254384608, 0.0002246516606682], [-0.0014984079236059, -0.0002390346116856, 7.477077257692801]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.566231519201766, 0.0007192389394430589, 0.0004649948275373393], [-0.0012475507356303909, 4.566420863179836, 0.0004070141938374175], [-0.0017607759893984289, 5.6243080703398564e-05, 7.5402938176331284]], "pbc": [true, ... | 0.004061 | 0.00426 | [
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-0.033... | 6 | 6 | 0.162707 | 0.373216 | 0.154614 | 0.372897 | mattergen | mattergen_base |
mtgn_6172279_ | La2 Ni2 Pb1 | La4 Ni4 Pb2 | Cmmm | 65 | -0.000011 | 2026-02-12 18:47:05 | 1,064 | 4.077901 | 4.961783 | 4.627254 | 0.883882 | 0.334529 | 0.549353 | 0.883882 | -26.557207 | 3.840309 | 2.631423 | 3.258877 | -27.460911 | 0.00492 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.991772161613973, 0.0005181984026469, -1.0804238524600915], [-0.001178826421763, 3.7613464012281366, -0.0045441490445558], [-0.0655484456612573, 0.0082983139437319, 7.6083852034493376]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.075867748656573, 0.00025826082412752605, -1.1082470694661992], [-0.0012101929842945748, 3.7848187531275674, -0.003757016457479878], [-0.10568136973654702, 0.009994088745330653, 7.660773830067807]], "pbc": [true, true,... | 3.243536 | 3.840309 | [
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-0.01... | 6 | 6 | 0.577448 | 2.738599 | 0.523394 | 2.657398 | mattergen | mattergen_base |
mtgn_6095885_ | Ca1 Si2 Ni2 | Ca2 Si4 Ni4 | I4/mmm | 139 | -0.000006 | 2026-02-12 18:06:05 | 1,064 | 3.698081 | 3.660971 | 2.111636 | 0.03711 | 1.549335 | 1.586445 | 1.586445 | -26.898606 | 3.036643 | 3.067916 | 3.466483 | -27.570908 | 0.002532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6978417090817066, 0.0012276824105967, -1.4005127651878757], [-0.5282087562938558, 3.65972984934596, -1.4009722474732635], [-0.0220875340876869, -0.0253655809775859, 5.537018547089641]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7299990931526628, 0.0005167367693449058, -1.4097711661064225], [-0.533514912120743, 3.691708945953243, -1.410229934956659], [-0.01430889842377953, -0.016371823855408703, 5.594674112535688]], "pbc": [true, true, true],... | 3.190347 | 3.466483 | [
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0.0359... | [
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0.03745... | 6 | 6 | 0.174742 | 0.773871 | 0.169937 | 0.734969 | mattergen | mattergen_base |
mtgn_6176364_ | Ba1 Mg1 Zn2 Pt2 | Ba1 Mg1 Zn2 Pt2 | P-3m1 | 164 | -0.000007 | 2026-02-12 19:01:03 | 1,064 | 4.1782 | 4.176653 | 5.117634 | 0.001546 | 0.94098 | 0.939434 | 0.94098 | -21.658919 | 4.200709 | 4.202491 | 1.928645 | -22.054958 | 0.00682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.396543389134578, -0.0006503814604372, 0.0005628422703041], [-2.198053296096088, 3.8081191120389906, 7.54506457332e-05], [-0.0002150979013325, -0.0002551405417145, 7.508793711825891]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445758442997967, -0.00034484208991144053, 0.0002602075451281789], [-2.2223874333008014, 3.8507392314135567, 0.00024501725141806827], [-0.0007465240976917995, -0.00023098239374107682, 7.6139432170313786]], "pbc": [true... | 3.443948 | 4.202491 | [
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0.014624... | 6 | 6 | 0.715497 | 2.161792 | 0.729498 | 2.134501 | mattergen | mattergen_base |
mtgn_4088788_AlNi | Al2 Ni2 | Al1 Ni1 | Pm-3m | 221 | -0.000002 | 2026-02-12 18:10:26 | 1,064 | 0.766993 | 0.842612 | 0.991933 | 0.075619 | 0.14932 | 0.22494 | 0.22494 | -21.051872 | 3.310329 | 2.535389 | 1.876841 | -21.674444 | 0.000088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5494599385109185, 0.0218434175121658, -1.9588786717068614], [-1.0349305280879098, 3.39582812576111, -1.9582166123402498], [-0.1127566108270171, -0.1540655872418049, 4.0496041409384365]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5812691827772087, -0.003918043290875198, -1.9568298715601302], [-1.0688590115578687, 3.418570887315256, -1.9559296747458002], [-0.09349296134795625, -0.12762804984882442, 4.080369726019942]], "pbc": [true, true, true]... | 2.574186 | 3.310329 | [
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0.110416... | 6 | 6 | -0.038161 | 0.19166 | -0.010904 | 0.189645 | mattergen | mattergen_base |
mtgn_4047347_Ag2Pd | Ag4 Pd2 | Ag4 Pd2 | Immm | 71 | -0.000275 | 2026-02-12 19:32:29 | 1,064 | 4.761033 | 4.507885 | 4.589948 | 0.253148 | 0.082063 | 0.171085 | 0.253148 | -21.467497 | 1.18154 | 2.511399 | 1.829487 | -21.993353 | 0.000846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8170196904370934, -0.0075305651248497, 0.0065319044533565], [0.0108315968747313, 3.9744091884523827, -0.0002514838427838], [-0.0181304029382184, -0.0005642970486069, 8.605052732192593]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.899714421066677, -0.00799566706064956, 0.0081479572841051], [0.010779497657267387, 4.082210731827165, 4.637992410163415e-06], [-0.013842706932061431, -1.8203646428778448e-05, 8.666748024409742]], "pbc": [true, true, t... | 1.840809 | 2.511399 | [
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0.02433... | 6 | 6 | 0.738047 | 0.883948 | 0.724197 | 0.860908 | mattergen | mattergen_base |
mtgn_6017070_ | Mn1 Cd1 Pd2 | Mn1 Cd1 Pd2 | P4/mmm | 123 | -0.000015 | 2026-02-12 18:33:05 | 1,064 | 3.199507 | 3.217714 | 4.058815 | 0.018207 | 0.841101 | 0.859308 | 0.859308 | -21.3452 | 4.240512 | 4.231156 | 2.070937 | -21.659309 | 0.0051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0381383563634623, 0.0012205204500628, 0.000548905923389], [-0.0012484501769179, 3.0366843933580143, -0.0011735340941577], [-0.0006246273155688, 0.0023730797605328, 6.830901646945676]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.11640555292526, 0.0007202036441447273, 0.0005522438174529693], [-0.0018134225518911331, 3.117051234429664, -0.0015687763924201567], [-0.0006284444305093213, 0.001552804191232235, 6.812830613869005]], "pbc": [true, tru... | 3.514202 | 4.240512 | [
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-0.02037... | 6 | 6 | 0.576023 | 0.947857 | 0.573624 | 0.929451 | mattergen | mattergen_base |
mtgn_3697977_Sr1Li2La1Sn2 | Sr1 Li2 La1 Sn2 | Sr1 Li2 La1 Sn2 | P-3m1 | 164 | -0.000072 | 2026-02-12 18:10:26 | 1,064 | 4.816315 | 4.816644 | 4.732889 | 0.000329 | 0.083755 | 0.083427 | 0.083755 | -21.618631 | 3.09388 | 3.093648 | 1.934537 | -22.188202 | 0.032493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.929359624717076, -0.0011185489592382, 0.0017798846355277], [-2.463676838326011, 4.26944785254478, -0.0008478880538507], [-0.0034808003018391, 0.0001355888472224, 7.865595878265017]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.929053749133907, -0.0011223158014642008, 0.0021615720149703588], [-2.4635271904234695, 4.2692633694682485, -0.0011912119604451654], [-0.002902092405312851, -0.00014680286840411738, 7.946565033850849]], "pbc": [true, t... | 2.707355 | 3.09388 | [
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0.00... | 6 | 6 | 0.495335 | 1.545407 | 0.478972 | 1.538569 | mattergen | mattergen_base |
mtgn_991025_Li1Sc1Se2 | Li1 Sc1 Se2 | Li3 Sc3 Se6 | R-3m | 166 | -0.000002 | 2026-02-12 18:44:55 | 1,064 | 3.460262 | 3.484934 | 3.049192 | 0.024673 | 0.435742 | 0.41107 | 0.435742 | -21.457886 | 0.053016 | 0.054463 | 0.027778 | -21.590109 | 0.004833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.666302871516913, -0.0020215348012845, 1.091665123573129], [1.6721748726559298, 3.26232307808861, 1.0917351354543954], [0.0217381599447758, 0.0131578425988625, 6.628263086925173]], "pbc": [true, true, true], "a": 3.825... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7107348886454643, -0.0015360385814979186, 1.106202873652294], [1.6931375512687985, 3.303134311580644, 1.1054576434374643], [0.004845197094666022, 0.0011713024305292539, 6.7741695822303525]], "pbc": [true, true, true],... | 0.045086 | 0.054463 | [
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0.05464745... | 1 | 1 | 0.134707 | 0.096848 | 0.203678 | 0.108623 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1318854_Al1Cu1Pd1Pt1 | Al1 Cu1 Pd1 Pt1 | Al2 Cu2 Pd2 Pt2 | I-4m2 | 119 | -0.00128 | 2026-02-12 17:45:04 | 1,064 | 3.917939 | 4.003537 | 4.053359 | 0.085598 | 0.049822 | 0.13542 | 0.13542 | -21.441407 | 3.61463 | 3.625619 | 2.918616 | -21.752396 | 0.000454 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5390405703647145, -0.0041591087260788, -1.7892459776913965], [-0.9099510403831375, 3.419536203482951, -1.7888906971911847], [0.0227462983987181, 0.0296034203763442, 4.435029204910399]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.60394840952514, 1.3760120080893764e-05, -1.8228536298162015], [-0.922642748002785, 3.4839074356758974, -1.8227110013206498], [-0.0016013560623924334, -0.002306983496759919, 4.469376971105395]], "pbc": [true, true, tru... | 3.386288 | 3.625619 | [
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0.0430279751... | 6 | 6 | 1.007204 | 2.430377 | 1.071488 | 2.330615 | mattergen | mattergen_base |
mtgn_4109731_La2ZnIn3 | La2 Zn1 In3 | La2 Zn1 In3 | P3m1 | 156 | -0.002627 | 2026-02-12 17:30:50 | 1,064 | 4.669446 | 4.671293 | 5.147246 | 0.001847 | 0.475953 | 0.4778 | 0.4778 | -21.475932 | 2.776657 | 2.776073 | 3.898172 | -22.33116 | 0.023124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.925098231471944, 0.0021615440689371, -0.0026975842124696], [-2.464303746426018, 4.264790713449651, -0.0020374927093582], [0.0041807676537434, 0.0062255904451493, 7.550399915360377]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.921729458332508, 0.0017057920688750231, -0.0029807104737966114], [-2.46301039979776, 4.260084366919897, -0.001803773877843067], [0.00394142722442741, 0.006681011194647232, 7.897534627516016]], "pbc": [true, true, true... | 3.150301 | 3.898172 | [
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-0.0633... | 6 | 6 | 0.349323 | 1.805315 | 0.322237 | 1.723015 | mattergen | mattergen_base |
mtgn_3306536_Lu1Cu2P2 | Lu1 Cu2 P2 | Lu1 Cu2 P2 | P-3m1 | 164 | -0.000001 | 2026-02-12 21:16:18 | 1,064 | 3.428142 | 3.427889 | 3.586196 | 0.000252 | 0.158307 | 0.158054 | 0.158307 | -26.20062 | 0.723089 | 0.723827 | 1.158233 | -27.08259 | 0.008685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.829882042599038, -0.0051631147129029, 0.000257678150608], [-1.9101279419906096, 3.319205048108573, 0.0005313448081654], [-0.001005626647851, -0.000271735828369, 6.2497025663796055]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8776100640358044, -0.00405420470052375, -6.22581765316982e-05], [-1.9329141339119615, 3.361320903238271, 0.0005348415637812415], [-0.0015417306586918993, -0.0005796573137619082, 6.301241506848752]], "pbc": [true, true... | 0.868383 | 1.158233 | [
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0.023... | 6 | 6 | 0.098997 | 0.394486 | 0.100612 | 0.33669 | mattergen | mattergen_base |
mtgn_6148623_ | Ca1 La2 In1 N1 | Ca1 La2 In1 N1 | P4/mmm | 123 | -0 | 2026-02-12 21:24:41 | 1,064 | 4.457442 | 4.457782 | 3.985754 | 0.00034 | 0.472028 | 0.471688 | 0.472028 | -26.774563 | 1.856177 | 1.856024 | 2.275178 | -27.123236 | 0.000244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.089071076355657, -0.0187092927761204, 0.0163788288543988], [0.0186325321575617, 5.0891120349617065, 0.0142230702298204], [-0.0161993789326661, -0.0137559407201581, 4.936242040284468]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.117768551589341, -0.019494962396667356, 0.01603867971966852], [0.01805760030151979, 5.117757249446461, 0.013823096771266905], [-0.01680866833353519, -0.014380227088683594, 4.994484157654589]], "pbc": [true, true, true... | 1.995793 | 2.275178 | [
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-0.01... | 6 | 6 | 0.472463 | 3.075901 | 0.459754 | 3.04887 | mattergen | mattergen_base |
mtgn_3693198_K1Ni1As2Ir1 | K1 Ni1 As2 Ir1 | K2 Ni2 As4 Ir2 | I-4m2 | 119 | -0 | 2026-02-12 21:01:34 | 1,064 | 2.793062 | 2.82149 | 3.875433 | 0.028427 | 1.053943 | 1.082371 | 1.082371 | -26.580049 | 1.603527 | 1.598907 | 0.919936 | -27.161068 | 0.006649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8318946989385614, -0.0063048536765894, -1.0871380910702126], [-0.3085773147156649, 3.819843358355655, -1.0861662735421602], [-0.0667243073227893, -0.0741468037428388, 7.106136851289059]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7727655145041075, -0.0015934572061730501, -1.0659811561339465], [-0.2991279045388293, 3.7603437368894648, -1.0647096102277471], [0.07129574587678032, 0.07571755941718168, 7.449279351314633]], "pbc": [true, true, true]... | 1.374123 | 1.603527 | [
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0.04254551845... | 6 | 6 | 0.666022 | 0.213958 | 0.637768 | 0.203371 | mattergen | mattergen_base |
mtgn_6167915_ | Ce2 Zn2 In2 | Ce4 Zn4 In4 | Imm2 | 44 | -0.000887 | 2026-02-12 20:57:09 | 1,064 | 4.072644 | 4.357081 | 4.308672 | 0.284437 | 0.048409 | 0.236028 | 0.284437 | -21.148151 | 3.790597 | 3.93743 | 3.93988 | -21.960945 | 0.014419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.376575408749641, 0.0012187121513718, 1.887557777066273], [1.963132590740892, 5.402957720506547, 1.4657614336409928], [0.0386418377579355, 0.0919290017545935, 5.9312793971974855]], "pbc": [true, true, true], "a": 4.766... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.422441286810749, 0.0008594488708055855, 1.9069069825482476], [1.9742348301105992, 5.490756261764234, 1.5016468203642708], [0.02541524217506672, 0.11264559513028984, 6.023639919392411]], "pbc": [true, true, true], "a":... | 3.889302 | 3.93988 | [
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-0.0319353... | 6 | 6 | 0.392255 | 1.559429 | 0.363479 | 1.437697 | mattergen | mattergen_base |
mtgn_3075273_Ce1Mg1Si2Pd1 | Ce1 Mg1 Si2 Pd1 | Ce2 Mg2 Si4 Pd2 | I-4m2 | 119 | -0.001905 | 2026-02-12 21:14:15 | 1,064 | 4.820509 | 4.776565 | 4.315201 | 0.043944 | 0.461364 | 0.505308 | 0.505308 | -27.048515 | 2.758153 | 2.79769 | 3.527472 | -27.07362 | 0.000941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8480377467867846, 0.0024357259022754, -1.3638599162024296], [-0.4853354022852505, 3.8171048066353817, -1.361332957807933], [0.0093785655330113, 0.0069843110034099, 6.130105478695143]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.858978240509267, 0.002320793115322249, -1.3685322944403628], [-0.4866780545000926, 3.827304205874357, -1.3655516105303707], [0.04287540805510844, 0.04567263663989232, 6.245617560141962]], "pbc": [true, true, true], "a... | 3.027772 | 3.527472 | [
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-0.026361904... | 6 | 6 | 0.323827 | 0.416623 | 0.291183 | 0.406438 | mattergen | mattergen_base |
mtgn_6057868_ | Na1 Nd1 S2 | Na3 Nd3 S6 | R-3m | 166 | -0.000012 | 2026-02-12 20:05:55 | 1,064 | 2.411964 | 2.412574 | 2.41011 | 0.00061 | 0.002464 | 0.001854 | 0.002464 | -24.367089 | 0.099338 | 0.103499 | 0.036471 | -21.513308 | 0.001364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9095109367470933, 0.0022520621507702, 1.188392704813005], [1.7724382214519194, 3.4845852805176847, 1.1887955311284901], [0.0252708060143973, 0.0151431161697293, 6.944552274684565]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9533661541307024, 0.0020541027666774714, 1.2026207096451247], [1.7921996115099719, 3.5238656222948452, 1.2027717953766255], [-0.009664920573979184, -0.0068225599672182375, 7.143566261738435]], "pbc": [true, true, true... | 0.07977 | 0.103499 | [
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0.03641... | 6 | 6 | 0.04963 | -0.065705 | 0.071527 | -0.057741 | mattergen | mattergen_base |
mtgn_2888172_Ir1Au1S2 | Ir1 Au1 S2 | Ir3 Au3 S6 | R-3m | 166 | -0.000009 | 2026-02-12 20:29:34 | 1,064 | 3.792496 | 3.779284 | 4.108887 | 0.013212 | 0.329602 | 0.31639 | 0.329602 | -21.60022 | 0.05503 | 0.05374 | 0.158267 | -21.471424 | 0.00046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2239492533106313, 0.0001375524335623, 1.5726583001823777], [1.2287569027724652, 2.981326620541084, 1.5715368915807821], [0.0721881528128166, 0.0503226009552565, 8.010569603741368]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2439915968854813, -0.0003555252543542457, 1.58143305589289], [1.236050575266064, 2.999765730458651, 1.5800766120366536], [0.0295030352523752, 0.021191830632102768, 8.143702879682566]], "pbc": [true, true, true], "a": ... | 0.089012 | 0.158267 | [
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0.09035... | 6 | 6 | 1.061947 | 0.233128 | 1.067484 | 0.247271 | mattergen | mattergen_base |
mtgn_6133231_ | Cs1 Au3 S2 | Cs1 Au3 S2 | P-3m1 | 164 | -0.00001 | 2026-02-12 19:59:17 | 1,064 | 2.397624 | 2.66282 | 2.66252 | 0.265197 | 0.000301 | 0.264896 | 0.265197 | -21.725333 | 0.009926 | 0.014533 | 0.014498 | -21.994831 | 0.036835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6063648885107495, -0.0015142003875213, 0.0028165101731279], [-0.0013146854419984, 5.736273511711681, -3.332778626039285], [-0.0038118102383659, 0.0157845544423158, 6.643520201038898]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.424519001900738, 0.0010871129189404978, 0.004964974300349148], [0.00024878363538616255, 5.746579205508989, -3.3327178004057303], [-0.0016935841902417197, 0.017130605518183725, 6.645661529053334]], "pbc": [true, true, ... | 0.012986 | 0.014533 | [
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0.0504300... | 6 | 6 | 0.224204 | 0.08392 | 0.231736 | 0.091343 | mattergen | mattergen_base |
mtgn_2948583_Sr1La1Zn2Ge2 | Sr1 La1 Zn2 Ge2 | Sr1 La1 Zn2 Ge2 | P-3m1 | 164 | -0.000129 | 2026-02-12 20:24:17 | 1,064 | 6.145315 | 6.14474 | 3.480981 | 0.000575 | 2.663759 | 2.664334 | 2.664334 | -21.401205 | 2.452283 | 2.451699 | 2.172793 | -21.959129 | 0.018591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318898539513737, -0.0029868381996775, 0.0009109001977318], [-2.15690995754626, 3.741735312548684, 4.35340409875e-05], [-0.0013293247167053, -0.0011870178028871, 8.70235815102013]], "pbc": [true, true, true], "a": 4.31... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.350782929853197, -0.0030808603054537117, 0.00076977324485665], [-2.1728957202576282, 3.7694283090135556, 7.401421502325945e-05], [-0.001660637781180048, -0.0013134897817099868, 8.88412030667761]], "pbc": [true, true, ... | 2.358925 | 2.452283 | [
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0.00... | 6 | 6 | 0.415335 | 2.039268 | 0.363108 | 2.01346 | mattergen | mattergen_base |
mtgn_6048489_ | Ca1 Pr1 Pd1 Pt1 | Ca2 Pr2 Pd2 Pt2 | Amm2 | 38 | -0.001315 | 2026-02-12 19:57:33 | 1,064 | 4.074644 | 4.693886 | 4.294342 | 0.619241 | 0.399544 | 0.219698 | 0.619241 | -23.252716 | 2.941926 | 3.652145 | 2.897149 | -21.620193 | 0.012754 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5822724419231458, -9.58601321908e-05, -1.3104986724653827], [0.0005911548023287, 4.371200208079444, 0.0016514082618541], [0.0391168548511252, -0.0016901074929301, 5.722398898094278]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.728516906571318, -6.842099801781593e-05, -1.35519965138088], [0.00024107957821427507, 4.4984675542790615, 0.0005847927084436099], [-0.0031637370369468998, -0.003166458003548263, 5.796839092539932]], "pbc": [true, true... | 3.16374 | 3.652145 | [
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0.03... | 6 | 6 | 0.460643 | 2.542866 | 0.396615 | 2.463327 | mattergen | mattergen_base |
mtgn_3580196_K2H2S2 | K2 H2 S2 | K2 H2 S2 | P2_1/m | 11 | -0.000038 | 2026-02-12 20:11:48 | 1,064 | 1.781659 | 1.797585 | 1.791706 | 0.015927 | 0.005879 | 0.010047 | 0.015927 | -21.807454 | 0.002722 | 0.003616 | 0.003265 | -21.896263 | 0.013899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3149110688741255, -0.0016015007816714, 0.8581760005745227], [0.0018428617968657, 4.9540811322986915, -0.0033677341559887], [0.015484248873899, 0.0059179950519955, 6.642640419766797]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.450817503637147, -0.001272856761633103, 0.7378094408826149], [0.002508794390774742, 4.8775716146334265, -0.004043979667749042], [-0.1748452976938076, 0.005038218207714717, 6.668972760190663]], "pbc": [true, true, true... | 0.003201 | 0.003616 | [
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-0.0157413... | 6 | 6 | 0.116403 | 0.05669 | 0.1083 | 0.053686 | mattergen | mattergen_base |
cd-251023-b8f1f2fc53b84fdabd070eba8e97d19d | K2 Li2 S2 | K2 Li2 S2 | P4/nmm | 129 | -0.000006 | 2026-02-12 20:56:04 | 1,064 | 2.039956 | 2.040055 | 2.055146 | 0.000098 | 0.015091 | 0.015189 | 0.015189 | -21.523357 | 0.00473 | 0.00473 | 0.004987 | -21.64809 | 0.007841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284962007914668, 0.0001710944256148, -0.007092348510627], [8.78726369786e-05, 4.285305098767594, 0.0011281821352348], [0.0007385386448439, -0.0006933595498598, 6.918317458406722]], "pbc": [true, true, true], "a": 4.28... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.350072613502181,0.0,-0.007587129608533354],[-0.00008379846249686219,4.34557407704292,0.0015659501255408108],[0.0,0.0,6.95205023]],"pbc":[true,true,true],"a":4.35007923,"b":4.345574359999999,"c":6.95205023,"alpha":89.97935317,... | 0.004816 | 0.004987 | [
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0.00978... | 6 | 6 | 0.079897 | 0.048334 | 0.07863 | 0.041843 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_6165643_ | Pt2 Cl4 | Pt2 Cl4 | Immm | 71 | -0.00004 | 2026-02-12 21:23:29 | 1,064 | 2.616346 | 2.584533 | 2.418012 | 0.031812 | 0.166521 | 0.198333 | 0.198333 | -21.432016 | 0.042005 | 0.028516 | 0.03292 | -21.641693 | 0.035052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.108482943960224, -0.1392568402369724, -0.4071754686142804], [-3.9944558780825714, 4.623635241774379, -0.3830701165656976], [0.2401485626811291, 0.4951868329281703, 4.989128038141282]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.651982095449824, -0.23724114286146922, -0.6075350275666763], [-4.416599493104576, 4.986968587264727, -0.5886287672974432], [0.10902295638205857, 0.20932126885860194, 5.377161093447827]], "pbc": [true, true, true], "a"... | 0.03448 | 0.042005 | [
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0.083987... | 6 | 6 | 1.267679 | 0.201161 | 1.513126 | 0.301742 | mattergen | mattergen_base |
mtgn_2850795_Ga2Se2Cl2 | Ga2 Se2 Cl2 | Ga2 Se2 Cl2 | Pmn2_1 | 31 | -0.000049 | 2026-02-12 20:40:43 | 1,064 | 2.533334 | 2.426869 | 2.329327 | 0.106465 | 0.097542 | 0.204007 | 0.204007 | -21.625333 | 0.013441 | 0.009704 | 0.008071 | -21.888157 | 0.042966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8412810089738603, 0.0001093511856246, 0.0232656023475785], [-0.0005539823446749, 5.498858348168971, -0.0309194374553333], [0.0111444126260473, 0.0044202226141238, 7.576306036809326]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.895835254603284, -9.047037312498205e-05, 0.023908977227328397], [-0.0008178970701692669, 5.611514833740944, -0.0406826223622133], [0.008868324066396751, -0.005527141717146968, 8.114520803079664]], "pbc": [true, true, ... | 0.010405 | 0.013441 | [
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-0.009... | 6 | 6 | 0.125107 | -0.006054 | 0.139872 | 0.011861 | mattergen | mattergen_base |
mtgn_1378899_K1Er1S2 | K1 Er1 S2 | K3 Er3 S6 | R-3m | 166 | -0.000001 | 2026-02-12 20:42:48 | 1,064 | 2.714973 | 2.756328 | 2.475032 | 0.041355 | 0.281296 | 0.239941 | 0.281296 | -24.019564 | 0.334479 | 0.450491 | 0.099918 | -21.474422 | 0.000992 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.856350065676244, 0.0006695781735995, 1.0432978755034887], [1.784473572679877, 3.434793863649392, 1.0511783199002973], [-0.0053475306774624, 0.0214606114399377, 7.675437312300648]], "pbc": [true, true, true], "a": 3.99... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8792716399886835, 0.00024072495520802536, 1.0499272369895074], [1.7976692143681985, 3.4372749442381734, 1.0468793179568017], [-0.0012789279768165539, -0.0004034986103756286, 7.709030735144362]], "pbc": [true, true, tr... | 0.294962 | 0.450491 | [
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0.0512425747... | 6 | 6 | 0.06604 | 0.045487 | 0.074133 | 0.044536 | mattergen | mattergen_base |
mtgn_6081128_ | Ba2 Ca2 Sb2 | Ba2 Ca2 Sb2 | P4/nmm | 129 | -0.000024 | 2026-02-12 21:12:12 | 1,064 | 3.403948 | 3.404101 | 3.122291 | 0.000152 | 0.28181 | 0.281657 | 0.28181 | -21.131849 | 0.651126 | 0.651538 | 1.229594 | -21.657215 | 0.014332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9349350845876385, 0.00030886963735, -0.0034422278399828], [-0.0003601159822144, 4.935031370933976, 0.0014268934119241], [-0.0051154256865209, 0.0022546360518963, 9.027745037878905]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.007501063908676, 0.0003377910216547776, -0.0003911463653488219], [-0.00034026832257226324, 5.007991582818457, 0.00015676964692941807], [0.0005561404981337464, -0.00013534776834689982, 9.215343528840787]], "pbc": [true... | 0.844086 | 1.229594 | [
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0.009... | 1 | 1 | 0.147596 | 0.815806 | 0.118363 | 0.737665 | mattergen | mattergen_base |
mtgn_4137133_EuTlPb2 | Eu1 Tl1 Pb2 | Eu1 Tl1 Pb2 | P4/mmm | 123 | -0.00001 | 2026-02-12 21:25:14 | 1,064 | 5.923277 | 5.110013 | 5.103976 | 0.813264 | 0.006036 | 0.819301 | 0.819301 | -21.014408 | 2.792474 | 4.753276 | 4.761121 | -21.426414 | 0.000086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.981832949896981, 0.0045018030243143, 0.0010914060628662], [-0.0028449953133638, 4.837680084719969, -0.0050735759079624], [-0.0005214718552412, 0.0061767491568074, 4.833947379212878]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.061545458765877, 0.00421673705491069, 0.0007244345866833125], [-0.003253163253698423, 4.93367240096405, -0.004937080431595394], [-0.0009073176830680282, 0.006538910865907551, 4.932220580165275]], "pbc": [true, true, t... | 4.10229 | 4.761121 | [
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-0.015705... | 6 | 6 | 1.724731 | 2.766082 | 1.662159 | 2.603715 | mattergen | mattergen_base |
mtgn_3528390_Ca1Ge3Ir1 | Ca1 Ge3 Ir1 | Ca2 Ge6 Ir2 | I4mm | 107 | -0.000004 | 2026-02-12 20:18:05 | 1,064 | 5.094842 | 5.063198 | 4.878832 | 0.031643 | 0.184366 | 0.21601 | 0.21601 | -26.788601 | 3.072362 | 3.142925 | 2.980017 | -27.206739 | 0.007737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.100231214156795, 0.000921596918928, -1.6280103058651598], [-0.6527367782566578, 4.047964982615563, -1.6276870095669467], [-0.0244199831732468, -0.0294226202173623, 5.920076261788945]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098324777397637, 0.004452825178066058, -1.6266127982358516], [-0.6489830825263229, 4.046436570117452, -1.6263813470708475], [0.01462722044386186, 0.016295988490813203, 6.013295025785403]], "pbc": [true, true, true], "... | 3.065101 | 3.142925 | [
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0.086712815... | 6 | 6 | 0.680435 | 0.774618 | 0.64276 | 0.746142 | mattergen | mattergen_base |
mtgn_4064404_MgAlPt2 | Mg1 Al1 Pt2 | Mg1 Al1 Pt2 | P4/mmm | 123 | -0.000005 | 2026-02-12 22:40:21 | 1,064 | 2.121902 | 2.121921 | 5.079933 | 0.000019 | 2.958012 | 2.958031 | 2.958031 | -21.231412 | 6.275808 | 6.275799 | 0.564377 | -21.329258 | 0.001276 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.870130004972812, -0.0032396449576971, 0.0019703160739385], [0.0031770182138406, 2.8701294976661362, 0.00066607390251], [-0.0049296353727065, -0.0017551997712196, 7.129720287248042]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.941418025621404, -0.002445472446786145, 0.002812293579974506], [0.00413063570842717, 2.941510605219171, 0.0009789097310063959], [-0.0029338221418613044, -0.0010220877435461128, 7.063369907866737]], "pbc": [true, true,... | 4.371995 | 6.275808 | [
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0.06768139... | 6 | 6 | 1.455484 | 1.286616 | 1.446333 | 1.235257 | mattergen | mattergen_base |
mtgn_6039920_ | Lu2 Cu1 Ni2 | Lu4 Cu2 Ni4 | Immm | 71 | -0.000013 | 2026-02-12 22:48:03 | 1,064 | 4.685479 | 5.178347 | 4.35948 | 0.492869 | 0.818868 | 0.325999 | 0.818868 | -25.803651 | 4.037699 | 5.087434 | 4.580225 | -26.994205 | 0.003333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6904312657062346, -0.0022383903739855, 1.5799112989085227], [1.1198039599930856, 4.33452444043617, 2.4756900111714737], [-0.0130395863844852, -0.0186443446795196, 5.115883225656307]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7595123568703523, -0.0008495827865441413, 1.6128985124247932], [1.1546899016719565, 4.367290454791881, 2.4987145383914404], [0.012067004254005696, -0.025377243798623057, 5.163461503296674]], "pbc": [true, true, true],... | 4.568453 | 5.087434 | [
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-0.071... | 6 | 6 | 0.38226 | 2.715637 | 0.400732 | 2.644921 | mattergen | mattergen_base |
mtgn_4112749_NbGa2Cu | Nb1 Ga2 Cu1 | Nb1 Ga2 Cu1 | P4/mmm | 123 | -0.000001 | 2026-02-12 22:57:37 | 1,064 | 5.432139 | 5.4261 | 5.426079 | 0.006039 | 0.000021 | 0.00606 | 0.00606 | -20.856015 | 0.889401 | 1.049603 | 1.049588 | -21.270954 | 0.000338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7228762039126404, 0.0001529025758972, -0.0004039061109118], [-0.0001041649433499, 3.943909252444439, -0.0008463299569205], [0.0003995587721185, 0.000362151922324, 3.9438966893132856]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8158618529132275, 3.8290622799440506e-05, -0.0006759497785947865], [-0.00022491696842069333, 3.9573769657618847, -0.0010210522272439198], [0.00012419516151423887, 0.00019154488025102486, 3.9573136732197565]], "pbc": [... | 0.996197 | 1.049603 | [
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-0.01703... | 6 | 6 | 0.47179 | 2.081246 | 0.468717 | 2.090362 | mattergen | mattergen_base |
mtgn_6053720_ | Li2 Ca1 La1 Pb2 | Li2 Ca1 La1 Pb2 | P-3m1 | 164 | -0.000017 | 2026-02-12 23:32:53 | 1,064 | 4.211425 | 4.211671 | 4.498065 | 0.000246 | 0.286394 | 0.28664 | 0.28664 | -20.742927 | 4.156598 | 4.156414 | 2.62225 | -21.448425 | 0.011693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.887814702963393, -0.0002219698680993, 0.000412354105208], [-2.4438624970365277, 4.232296004794381, 0.002035533115784], [-0.0004882840438012, -0.0035229219195638, 7.676741572595945]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9188876012559986, -0.00019032349042437952, 0.0003152884449281945], [-2.4593700180322697, 4.2604949925695905, 0.002085896017523774], [-0.0006449965549525979, -0.0035452653504147048, 7.673083669983201]], "pbc": [true, t... | 3.645087 | 4.156598 | [
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-0... | 6 | 6 | 0.462023 | 2.173716 | 0.447938 | 2.141622 | mattergen | mattergen_base |
mtgn_3178062_Ga2Co2 | Ga2 Co2 | Ga1 Co1 | Pm-3m | 221 | -0.000002 | 2026-02-12 22:02:56 | 1,064 | 4.463072 | 4.381993 | 4.783219 | 0.081079 | 0.401226 | 0.320147 | 0.401226 | -21.030954 | 3.038423 | 3.08014 | 2.894975 | -21.392775 | 0.000131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.487312494657772, 0.0031671287975617, 2.0194863603036164], [1.16262759251464, 3.2884200154487906, 2.020260724738979], [0.0018416692537189, 0.0028739991636639, 4.031277833635819]], "pbc": [true, true, true], "a": 4.0298... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.534788464652178, -6.335315563555284e-05, 2.0435079629317365], [1.1761073832427178, 3.3335186994245243, 2.0430188577977515], [-0.0005650459148277984, -0.0003708778971037093, 4.083430691603446]], "pbc": [true, true, tru... | 3.004513 | 3.08014 | [
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0.000840023381... | 6 | 6 | 0.837285 | 0.353929 | 0.877543 | 0.30828 | mattergen | mattergen_base |
mtgn_3638050_Y2Se1I2 | Y2 Se1 I2 | Y6 Se3 I6 | R-3m | 166 | -0.000002 | 2026-02-12 21:30:50 | 1,064 | 1.329711 | 1.33205 | 3.174668 | 0.002339 | 1.842618 | 1.844957 | 1.844957 | -27.071881 | 3.971691 | 4.015315 | 0.285337 | -27.163853 | 0.043008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097886549992456, -0.0028815765760483, 0.7509977854228392], [1.9728033893091026, 3.5869386342478076, 0.7507246576929484], [0.1319498638305587, 0.0795453871829081, 10.6958168034255]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.151125817360294, 0.002481485256178803, 0.7656566582803022], [2.0031744535358493, 3.6358024888085954, 0.7653225256319295], [0.06227031113460207, 0.03829332858816926, 11.296047942044838]], "pbc": [true, true, true], "a"... | 2.757448 | 4.015315 | [
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0.046081570... | 1 | 1 | 0.109493 | 0.815627 | 0.1241 | 0.8986 | mattergen | mattergen_base |
mtgn_3494828_Al2Fe1Cu1 | Al2 Fe1 Cu1 | Al2 Fe1 Cu1 | P4/mmm | 123 | -0.000013 | 2026-02-12 22:34:20 | 1,064 | 5.607833 | 5.61909 | 3.852866 | 0.011256 | 1.766224 | 1.754967 | 1.766224 | -20.687781 | 2.422807 | 2.435564 | 1.658999 | -21.331434 | 0.001518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9010045433115077, -0.0069311945065978, 0.0070454069791241], [0.0068883990350703, 2.9017991076312035, 0.007677215805953], [-0.0141411572691257, -0.0150866238333075, 5.725294718320876]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.919213054784084, -0.007232366945490368, 0.006886890242336215], [0.006673436215139029, 2.9197950015902525, 0.007487848366766932], [-0.014761747223373395, -0.015787970786900002, 5.813978190125921]], "pbc": [true, true, ... | 2.172457 | 2.435564 | [
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0.103213654... | 6 | 6 | 0.04276 | 0.973523 | 0.058957 | 1.062695 | mattergen | mattergen_base |
mtgn_802820_Lu2Tl1Rh1 | Lu2 Tl1 Rh1 | Lu2 Tl1 Rh1 | P4/mmm | 123 | -0.000015 | 2026-02-12 22:20:01 | 1,064 | 4.499225 | 4.504505 | 4.90508 | 0.005279 | 0.400575 | 0.405854 | 0.405854 | -20.874277 | 3.186649 | 3.190684 | 2.236539 | -21.417397 | 0.007346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.373106461796181, 0.0004247343893984, -0.0006813003673656], [-0.0008307384797789, 3.3725952763611238, -0.000197718583294], [0.001659444949154, 0.0005929668785015, 7.658880352589614]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.455341977715186, 0.000750455117130224, -0.0005650338511889309], [-0.0005360427159679305, 3.4550961014123347, -0.00018392801281221364], [0.0019615356769154733, 0.0006375158959529743, 7.648532988137328]], "pbc": [true, ... | 2.87129 | 3.190684 | [
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mtgn_6211066_ | Li1 Nd1 Ge2 Rh1 | Li2 Nd2 Ge4 Rh2 | I-4m2 | 119 | -0.000002 | 2026-02-12 22:35:36 | 1,064 | 3.346674 | 3.350847 | 3.312018 | 0.004173 | 0.038829 | 0.034656 | 0.038829 | -29.163839 | 3.763752 | 3.775642 | 3.722051 | -27.016617 | 0.009009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.81912015732361, 0.0130226619755821, -1.434202849970708], [-0.5244064593055622, 3.7854683338281188, -1.433946626538407], [0.1031712921897407, 0.1167653442989053, 6.108560282842882]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.910383004286634, 0.0007918243895904679, -1.4645457840367062], [-0.5492324614401105, 3.873166558902075, -1.4639114332015395], [0.03905502260194969, 0.04345558003908649, 6.060395138713275]], "pbc": [true, true, true], "... | 3.753815 | 3.775642 | [
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0.02770830... | 6 | 6 | 0.406381 | 0.973842 | 0.413287 | 1.014679 | mattergen | mattergen_base |
mtgn_3240200_Na1Eu1Sn2 | Na1 Eu1 Sn2 | Na1 Eu1 Sn2 | P4/mmm | 123 | -0.000002 | 2026-02-12 22:37:55 | 1,064 | 3.549692 | 4.490352 | 4.490369 | 0.94066 | 0.000017 | 0.940677 | 0.940677 | -21.047331 | 2.212558 | 4.440108 | 4.441038 | -21.372246 | 0.000105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.636883816701792, -0.0052390624345633, 0.0056312778984641], [0.0053693382860079, 4.782927602106531, -4.21313975765e-05], [-0.0058724366558347, -0.0001176072958202, 4.783106990246266]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.765813180090878, -0.004826635494078434, 0.006426127774011034], [0.006005513758364319, 4.837428731285073, 3.7258758131109006e-05], [-0.005284181105576037, -4.05605084676763e-05, 4.8396704599902245]], "pbc": [true, true... | 3.697901 | 4.441038 | [
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0.04976... | 6 | 6 | 1.15673 | 2.407047 | 1.091173 | 2.356942 | mattergen | mattergen_base |
mtgn_3412767_Li1Lu1Mg2Ge2 | Li1 Lu1 Mg2 Ge2 | Li1 Lu1 Mg2 Ge2 | P-3m1 | 164 | -0.002535 | 2026-02-12 23:36:39 | null | null | null | null | null | null | null | null | null | null | null | null | -21.484055 | 0.011866 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4246551581854, -0.0053172974549826, 0.0012794386608468], [-2.20792159423024, 3.83470928817956, -0.0010644731227782], [-0.0021076418896012, 0.0005053891897478, 6.711184294533514]], "pbc": [true, true, true], "a": 4.424... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.464235292498181, -0.004984738812471058, 0.0015563480601289035], [-2.227343120755483, 3.868781954466044, -0.00120010948000006], [-0.001692293308935842, 0.0005091372765671311, 6.669027523521134]], "pbc": [true, true, tr... | null | null | [
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0.023544607... | 6 | 6 | 0.233271 | 0.612213 | 0.232665 | 0.598504 | mattergen | mattergen_base |
mtgn_4041530_LiPrGe2Rh | Li1 Pr1 Ge2 Rh1 | Li2 Pr2 Ge4 Rh2 | I-4m2 | 119 | -0 | 2026-02-12 22:41:13 | 1,064 | 3.372839 | 3.391391 | 3.34318 | 0.018552 | 0.048211 | 0.029659 | 0.048211 | -28.078613 | 3.994439 | 3.97222 | 3.77295 | -27.021778 | 0.012447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8212619058991044, -0.007606963967904, -1.4233858004843034], [-0.5371351623046141, 3.7811906039719716, -1.4236434154208588], [0.0929886414565897, 0.1087417528921436, 6.092704396141619]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.935013981700894, -0.0003975237465536007, -1.4654833045023776], [-0.5454537909691315, 3.8960974255867207, -1.4647885888951873], [0.018155535859937316, 0.02348389586726308, 6.06530277063264]], "pbc": [true, true, true],... | 3.913203 | 3.994439 | [
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0.04605... | 6 | 6 | 0.425052 | 0.912295 | 0.418717 | 0.969546 | mattergen | mattergen_base |
mtgn_6084132_ | Na2 Al2 Si2 | Na2 Al2 Si2 | P4/nmm | 129 | -0.00002 | 2026-02-12 23:12:53 | 1,064 | 4.684892 | 4.695383 | 3.980545 | 0.010491 | 0.714838 | 0.704347 | 0.714838 | -21.567329 | 0.170634 | 0.167398 | 0.442427 | -21.481003 | 0.003496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.099733125202601, -0.0014900602888167, 0.0019665748782476], [0.0018242204644248, 4.104792491244453, 0.0004993494652633], [0.001884988273967, 0.0011425443920384, 7.221172718816243]], "pbc": [true, true, true], "a": 4.09... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.157626018694831, -0.001747662799782898, 0.0003728959752708375], [0.001611309315550419, 4.157857773607165, -1.4414121463343028e-05], [-0.0009182704749684231, 0.0002429452851435239, 7.224358476095995]], "pbc": [true, tr... | 0.260153 | 0.442427 | [
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0.020167459... | 6 | 6 | 0.261496 | 0.382645 | 0.258187 | 0.373417 | mattergen | mattergen_base |
mtgn_4058455_Lu2AgPt | Lu2 Ag1 Pt1 | Lu2 Ag1 Pt1 | P4/mmm | 123 | -0.000014 | 2026-02-12 23:18:11 | 1,064 | 3.111042 | 3.112841 | 2.902063 | 0.001799 | 0.210778 | 0.208979 | 0.210778 | -20.975882 | 2.226923 | 2.222359 | 2.112669 | -21.328392 | 0.003369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4408434192816917, 0.000699945011964, -0.0021449156800532], [-0.0003462038679979, 3.440494343641399, -0.0027747299828934], [0.0043454000583641, 0.0060308609695814, 7.094271428828007]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.480869006426972, 0.0006792120797944443, -0.0014113390148341371], [-0.0003791877044563771, 3.4804933888899985, -0.0019721564720963187], [0.005902689010103189, 0.0077454629959761104, 7.081293873761391]], "pbc": [true, t... | 2.187317 | 2.226923 | [
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-0.07... | 6 | 6 | 0.648054 | 2.822608 | 0.599024 | 2.852384 | mattergen | mattergen_base |
mtgn_640091_P1H4Br1 | P1 H4 Br1 | P1 H4 Br1 | P-43m | 215 | -0.001575 | 2026-02-12 22:54:42 | 1,064 | 2.043286 | 2.042699 | 2.041597 | 0.000587 | 0.001102 | 0.001689 | 0.001689 | -21.534496 | 0.004429 | 0.00443 | 0.004408 | -21.484461 | 0.010725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3946655762967515, -0.0086608448088746, 0.0248994031713541], [0.0123596394216083, 4.391254605241716, 0.0006787829898406], [-0.0180166048772338, -0.0004008639334919, 4.384888177690705]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.50121456775122, -0.006642085590722481, 0.029507329556842866], [0.014880455536875364, 4.495587589416433, 0.0011156349550789353], [-0.014431249409605317, -1.022807835321334e-05, 4.486549698338552]], "pbc": [true, true, ... | 0.004423 | 0.00443 | [
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0.... | 6 | 6 | 0.117725 | 0.138026 | 0.141264 | 0.140181 | mattergen | mattergen_base |
mtgn_3701586_Li1La1Si2Pd1 | Li1 La1 Si2 Pd1 | Li2 La2 Si4 Pd2 | I-4m2 | 119 | -0.000002 | 2026-02-12 23:38:23 | 1,064 | 3.393418 | 3.323166 | 3.807836 | 0.070252 | 0.48467 | 0.414418 | 0.48467 | -26.607814 | 2.424827 | 2.343594 | 2.477825 | -26.791752 | 0.005776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9076900213388694, -0.0033269673955491, -1.4692794728347065], [-0.5515269563820694, 3.868812161604994, -1.4700044428886578], [-0.0108718680972365, -0.0103605740250117, 5.917850060133739]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9629867372276912, -0.0013693969714269236, -1.4876236731100643], [-0.5575753707418031, 3.923434254278274, -1.4889646546126458], [-0.03236252519748182, -0.03601722408703245, 5.935070345650989]], "pbc": [true, true, true... | 2.415415 | 2.477825 | [
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mtgn_6129799_ | Y2 Cu2 Pb1 | Y4 Cu4 Pb2 | Cmmm | 65 | -0.000053 | 2026-02-12 23:59:39 | 1,064 | 2.360924 | 2.908507 | 3.497405 | 0.547583 | 0.588898 | 1.136481 | 1.136481 | -25.771502 | 2.638268 | 4.279137 | 2.187451 | -26.782051 | 0.005638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5232973023186807, 0.0142644105679007, -0.017802967623923], [-0.0237766965354282, 4.1422969921776955, -1.2968890636438628], [0.0376789988806354, -0.0118448360453915, 7.264853827202872]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6537462872783837, 0.014917213234528852, -0.01876678786088862], [-0.023214860568118927, 4.090472412936201, -1.2754289005347503], [0.03723973200371716, 0.052253630515434815, 7.348441194656793]], "pbc": [true, true, true... | 3.034952 | 4.279137 | [
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-0... | 6 | 6 | 0.289361 | 3.504698 | 0.278432 | 3.474283 | mattergen | mattergen_base |
mtgn_4039286_Li2H3Pd | Li2 H3 Pd1 | Li4 H6 Pd2 | Immm | 71 | -0.000085 | 2026-02-12 23:52:39 | 1,064 | 2.96608 | 2.529344 | 2.637479 | 0.436736 | 0.108135 | 0.328601 | 0.436736 | -21.362588 | 0.110145 | 0.310456 | 0.05473 | -21.334248 | 0.007229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.372178909636263, 0.0012168570091709, -1.1166194548821413], [-0.2896040078565865, 2.862588952066071, -0.8761508560951721], [-0.0683174062199413, 0.0785852519762501, 5.449535155240263]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.350181229756188, 0.0005394521778036934, -1.1084664474400567], [-0.30923876011313134, 3.0523529297441265, -0.9328610414499156], [-0.008406627401153407, 0.025181181317585913, 5.5893453188526765]], "pbc": [true, true, tr... | 0.158444 | 0.310456 | [
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-0.05045... | 6 | 6 | 0.117394 | 0.475753 | 0.074153 | 0.430602 | mattergen | mattergen_base |
mtgn_6169774_ | Ti1 Cd1 Pd2 | Ti1 Cd1 Pd2 | Pmmm | 47 | -0.000011 | 2026-02-12 23:57:02 | 1,064 | 4.15259 | 3.388757 | 3.266152 | 0.763833 | 0.122605 | 0.886438 | 0.886438 | -20.853835 | 2.551902 | 2.190907 | 4.062702 | -21.203306 | 0.00103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1669049487709695, 0.0002397123995713, -0.0009608253840239], [4.85186746047e-05, 3.044359392024905, 0.0017239495634418], [0.002651469305777, -0.0048047401441446, 6.760237995407637]], "pbc": [true, true, true], "a": 3.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1961995611264022, 9.241709305090365e-05, -0.0007526619203839673], [-4.6155073731331324e-05, 3.196229952733589, 0.0014259267404629736], [0.0030892502040485636, -0.0054891227268692696, 6.678569374075657]], "pbc": [true,... | 2.93517 | 4.062702 | [
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-0.056... | 6 | 6 | 0.280526 | 2.041831 | 0.244585 | 1.995315 | mattergen | mattergen_base |
mtgn_816134_Ba1Be1H4 | Ba1 Be1 H4 | Ba3 Be3 H12 | R3m | 160 | -0.003314 | 2026-02-12 23:41:31 | 1,064 | 2.03399 | 2.033376 | 2.035489 | 0.000615 | 0.002114 | 0.001499 | 0.002114 | -21.641154 | 0.004154 | 0.004131 | 0.004176 | -21.388168 | 0.005004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1819025954767195, 0.0015573492697577, 1.5458574198103359], [1.0786978327297398, 4.040128031806708, 1.5465723638018878], [0.0040272767787244, 0.0017937773648252, 4.458493696072357]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.227079093719674, -0.014033701033420073, 1.5407209610589], [1.0752975981661006, 4.0870431082472445, 1.5413593385628892], [-0.016378745722827097, -0.013997685305336715, 4.498999216516008]], "pbc": [true, true, true], "a... | 0.004154 | 0.004176 | [
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-0.0404899223... | 6 | 6 | 0.260284 | 0.458979 | 0.256511 | 0.440704 | mattergen | dft_band_gap |
mtgn_1392445_Li1Zn1Co2N1 | Li1 Zn1 Co2 N1 | Li1 Zn1 Co2 N1 | P4/mmm | 123 | -0 | 2026-02-13 00:01:00 | 1,064 | 4.228387 | 4.22936 | 5.075463 | 0.000973 | 0.846103 | 0.847076 | 0.847076 | -26.455776 | 2.569739 | 2.568285 | 2.744252 | -26.726448 | 0.000202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6308434129980296, -0.0016890723706318, 0.0048259033558208], [0.0016799416374857, 3.630628844179256, 0.0020960640837833], [-0.0037263460883348, -0.001664966791693, 3.847366270951328]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.673074442786877, -0.0014763878329798925, 0.005966939062582699], [0.0019316236313295474, 3.672545021541113, 0.002622108837185437], [-0.002632035722163493, -0.0011585405678079031, 3.906722375329256]], "pbc": [true, true... | 2.627425 | 2.744252 | [
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0.06554156... | 6 | 6 | 1.165137 | 0.932783 | 1.273275 | 0.795977 | mattergen | mattergen_base |
mtgn_3488226_Sc2Sn1H2 | Sc2 Sn1 H2 | Sc4 Sn2 H4 | I4/mmm | 139 | -0.000006 | 2026-02-13 00:03:29 | 1,064 | 4.006013 | 4.004318 | 4.776338 | 0.001695 | 0.77202 | 0.770325 | 0.77202 | -26.265046 | 3.071732 | 3.125039 | 2.969513 | -26.659061 | 0.005996 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.484879833953392, -0.0007765467187206, -1.2103838739002846], [-0.4123959226638421, 3.4621088107156206, -1.2055851957088082], [-0.0136837233271038, -0.0232276990750368, 5.601475933175753]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4898607653641194, -0.0027295186898856055, -1.2094420646221864], [-0.41532600795225066, 3.4705176384221432, -1.2058083115681124], [0.0883001551743958, 0.08924131003917879, 5.8905936344950875]], "pbc": [true, true, true... | 3.055428 | 3.125039 | [
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0.046862... | 6 | 6 | 0.199141 | 0.897834 | 0.161481 | 0.88849 | mattergen | mattergen_base |
mtgn_4020096_Ca2RhAuN | Ca2 Rh1 Au1 N1 | Ca2 Rh1 Au1 N1 | P4/mmm | 123 | -0.000001 | 2026-02-13 00:26:09 | 1,064 | 3.443558 | 4.463524 | 4.463486 | 1.019965 | 0.000038 | 1.019928 | 1.019965 | -26.347322 | 0.933003 | 3.385475 | 3.385426 | -26.583515 | 0.000115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7881804957813885, -0.000732704679866, 0.0005898199898001], [0.0002579977806667, 4.996392684231393, -0.0007396468187054], [-0.0004187993584273, 0.0008700703978694, 4.996264730028141]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.821686864870118, -0.00021314919302841328, 0.0007079254622277144], [0.0009553683553778784, 5.04339068370325, -0.0014009146549959029], [-0.00027225738592133436, 0.00022406282571576253, 5.044108687853181]], "pbc": [true,... | 2.567968 | 3.385475 | [
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0.... | 6 | 6 | 0.881277 | 1.755453 | 0.873364 | 1.74384 | mattergen | mattergen_base |
cd-251023-b51c4ac1e56a4adfaf725fe0541fd78d | Rb2 Ca2 P2 | Rb2 Ca2 P2 | P4/nmm | 129 | -0.000013 | 2026-02-13 00:07:34 | 1,064 | 2.634062 | 2.633929 | 2.611271 | 0.000133 | 0.022658 | 0.022791 | 0.022791 | -21.232054 | 0.024145 | 0.024146 | 0.025237 | -21.422428 | 0.018882 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.045672687683106, -0.0004552366904134, -0.0022129147940361], [0.000573653273227, 5.045819015660956, 0.0058958981195905], [-0.0001421396737383, -0.002258778301101, 7.6581474357377655]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9971166487937815,0.0,-0.002215678178156925],[0.0010212189523992835,5.004848931781889,0.00786131144737518],[0.0,0.0,8.03795396]],"pbc":[true,true,true],"a":4.99711714,"b":5.004855209999999,"c":8.03795396,"alpha":89.91000336,"b... | 0.024509 | 0.025237 | [
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0.032... | 6 | 6 | 0.182704 | 0.360458 | 0.172123 | 0.317876 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3675511_Be2H4 | Be2 H4 | Be4 H8 | Ibam | 72 | -0.000029 | 2026-02-13 00:18:29 | 1,064 | 1.668653 | 1.872648 | 1.719449 | 0.203995 | 0.153199 | 0.050796 | 0.203995 | -21.119571 | 0.001768 | 0.003284 | 0.002181 | -21.296535 | 0.047456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.578153783184022, -0.0052228966924125, -1.8118258577343562], [-0.8026247263376581, 3.46084383730486, -1.5975111178964958], [0.0275018798994764, -0.1174227172736955, 4.478494905390713]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9801254666391785, -0.0031743451427192603, -2.010100895907148], [-0.8129457879321418, 3.5060983659927514, -1.6186346377095682], [0.03427337568595105, 0.0843245842364443, 4.975485694427851]], "pbc": [true, true, true], ... | 0.002411 | 0.003284 | [
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-0.0... | 6 | 6 | 0.132169 | 0.239017 | 0.133885 | 0.226006 | mattergen | mattergen_base |
mtgn_4062503_NiSb | Ni2 Sb2 | Ni2 Sb2 | P6_3/mmc | 194 | -0.000001 | 2026-02-13 06:38:22 | 1,064 | 3.347743 | 3.349241 | 5.189269 | 0.001499 | 1.840028 | 1.841527 | 1.841527 | -20.266863 | 5.288325 | 5.303962 | 1.145344 | -20.878937 | 0.000171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9238544438607126, -0.0028103101377055, 0.0026707913921598], [-1.9606235188706123, 3.400255075203329, 0.0017434424545489], [-0.0035053962118425, -0.0046249673683418, 5.09775783917794]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9692990188177824, -0.003034965892039433, 0.0026699075582351487], [-1.9834985385936623, 3.4375672436243065, 0.0017492791178052203], [-0.003574010155833277, -0.004703462834305492, 5.137661791282522]], "pbc": [true, true... | 3.912544 | 5.303962 | [
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0.1037554687... | 6 | 6 | 0.874069 | 0.392507 | 0.880094 | 0.385769 | mattergen | mattergen_base |
mtgn_6228077_ | Be2 Ni2 | Be1 Ni1 | Pm-3m | 221 | -0.000002 | 2026-02-13 05:41:33 | 1,064 | 4.19753 | 3.449283 | 3.47674 | 0.748247 | 0.027457 | 0.72079 | 0.748247 | -20.324269 | 0.120237 | 2.985055 | 2.976596 | -20.929638 | 0.000063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.574769445698454, -0.0015860461595561, 0.0003983310175065], [0.002054750698055, 3.6502411418976606, 0.0007511752376362], [-0.0006473949493829, -0.0018284644087702, 3.651333351678476]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.601081445046293, -0.0022275584267841706, 0.00023401503815485765], [0.0011865991849537333, 3.683352657598959, 0.0009814790982802604], [-0.0008918981620485179, -0.0016216316274559437, 3.686449028887244]], "pbc": [true, ... | 2.027296 | 2.985055 | [
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-0.03404... | 6 | 6 | 0.532983 | 0.143059 | 0.5076 | 0.128523 | mattergen | mattergen_base |
mtgn_6047047_ | La2 Tl1 Ni2 | La4 Tl2 Ni4 | Cmmm | 65 | -0.00002 | 2026-02-13 06:41:21 | 1,064 | 4.650692 | 5.025622 | 4.632462 | 0.37493 | 0.39316 | 0.018231 | 0.39316 | -24.970119 | 2.591474 | 3.240475 | 3.645243 | -25.834961 | 0.002383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.834758720395431, 0.0140373520052526, -0.0089451944110236], [-0.0161755960991523, 3.8468310504014207, -1.0342371961126022], [0.0181097422155833, 0.0053715922482165, 7.673773735739906]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874421011211644, 0.013587370188703237, -0.008941967997615792], [-0.017136300147613626, 3.925750550461834, -1.0567177728753474], [0.01852408073707054, -0.02780680030977088, 7.716738724416987]], "pbc": [true, true, true... | 3.159064 | 3.645243 | [
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-0.0191... | 6 | 6 | 0.761856 | 2.753174 | 0.796794 | 2.617687 | mattergen | mattergen_base |
mtgn_2885512_Li3Pr1Au2 | Li3 Pr1 Au2 | Li3 Pr1 Au2 | P-3m1 | 164 | -0.000563 | 2026-02-13 09:01:15 | 1,064 | 4.421714 | 4.421029 | 4.730971 | 0.000685 | 0.309942 | 0.309257 | 0.309942 | -21.608683 | 4.713783 | 4.713066 | 5.680219 | -20.252363 | 0.008062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.351706703747917, 0.0002345864096788, 0.0014993129111686], [-2.175281223999881, 3.7685929016276765, -0.0015590123242838], [-0.0032224690467584, 0.0021229937742085, 6.798819777376164]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.421065332500028, -0.0004055114076140372, 0.0018126300837489776], [-2.210508994855248, 3.8284162191700157, -0.0017781854497373455], [-0.0028772129167703533, 0.002112524813817642, 7.053617231067417]], "pbc": [true, true... | 5.035689 | 5.680219 | [
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-0.0087447... | 6 | 6 | 0.29864 | 2.191433 | 0.332897 | 2.273543 | mattergen | mattergen_base |
mtgn_3602654_Li1Nd1Si2Pd1 | Li1 Nd1 Si2 Pd1 | Li2 Nd2 Si4 Pd2 | I-4m2 | 119 | -0.000006 | 2026-02-13 00:31:46 | 1,064 | 3.513702 | 3.501313 | 3.34012 | 0.012389 | 0.161192 | 0.173582 | 0.173582 | -29.215164 | 3.657951 | 3.652259 | 3.823245 | -26.61095 | 0.012711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.783858748827362, -0.0137245463058155, -1.37955725546666], [-0.517336484552057, 3.748161795233929, -1.3802241396113717], [0.0422705791291742, 0.0500546968867204, 5.9811550040925585]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.887224833454489, -0.00037588555144295067, -1.4190983323643893], [-0.5180821013767447, 3.852525261522769, -1.4203709978737857], [-0.034639778198544156, -0.03883761394349265, 5.938965713655312]], "pbc": [true, true, tru... | 3.711152 | 3.823245 | [
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-0.0491366... | 6 | 6 | 0.219352 | 0.639727 | 0.193965 | 0.728819 | mattergen | mattergen_base |
mtgn_3416489_Ca1Si1Ni2 | Ca1 Si1 Ni2 | Ca3 Si3 Ni6 | R-3m | 166 | -0.000013 | 2026-02-13 04:26:23 | 1,064 | 3.37584 | 3.779284 | 5.028318 | 0.403443 | 1.249034 | 1.652477 | 1.652477 | -20.435532 | 0.994182 | 1.224412 | 1.596051 | -21.116966 | 0.001807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.96841624853197, -0.0034223574057299, -0.0038989543678017], [-1.982843834857608, 3.127691789252901, -1.4303196149736888], [0.0051728265121494, -0.0531126756455666, 5.362023593205761]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9840716471564415, -0.004563064187287442, -0.0034941968408945317], [-1.9917118674812588, 3.135842605770613, -1.4382446559822033], [0.005884247559000343, -0.019618090081430877, 5.464321769813133]], "pbc": [true, true, t... | 1.271548 | 1.596051 | [
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0.01935... | 6 | 6 | 0.535165 | 1.907057 | 0.574251 | 1.811156 | mattergen | mattergen_base |
mtgn_6200135_ | Li1 Mn1 Se2 | Li1 Mn1 Se2 | P-3m1 | 164 | -0.000009 | 2026-02-13 04:55:17 | 1,064 | 3.126539 | 3.126454 | 2.612637 | 0.000085 | 0.513817 | 0.513901 | 0.513901 | -20.852268 | 2.110129 | 2.117927 | 1.243533 | -21.052271 | 0.00888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.696683469215408, 0.0011469833514931, 0.0009827902152471], [-1.8472706403058425, 3.2005204016921724, -0.0033455083984821], [0.0021719740785172, 0.0034991935542633, 6.202957774843213]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7244147448576737, -6.613042994517569e-05, -0.0002257853681068098], [-1.8621849372368904, 3.2256630755529634, -0.003718349843071302], [9.52338351153596e-05, 0.0017687103303079517, 6.333521804353049]], "pbc": [true, tru... | 1.823863 | 2.117927 | [
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0.089... | 6 | 6 | 0.726556 | 0.124703 | 0.728506 | 0.132124 | mattergen | mattergen_base |
mtgn_4024431_CuTe2 | Cu2 Te4 | Cu2 Te4 | C2/m | 12 | -0.002158 | 2026-02-13 04:40:12 | 1,064 | 3.262499 | 2.747551 | 4.601124 | 0.514948 | 1.853572 | 1.338624 | 1.853572 | -19.991407 | 3.400721 | 0.97141 | 3.706877 | -20.916401 | 0.074248 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7623974608812123, 0.0487136178460002, 1.1425988784035468], [-0.2400499780605541, 6.026347058509534, 1.1404811378878261], [0.0749782572763056, -0.2460815346941878, 6.649655881110603]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7726839272441044, -0.0059729377581025, 1.1355067393459604], [-0.40490706196168147, 6.15409326840853, 1.3853325512752461], [-0.1419743908527758, -0.11950655891679803, 7.3359142236770545]], "pbc": [true, true, true], "a... | 2.693003 | 3.706877 | [
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0.0594867272944... | 1 | 1 | 0.677845 | 0.883302 | 1.448244 | 1.28179 | mattergen | mattergen_base |
mtgn_6020919_ | Ba1 Li1 As2 Ir1 | Ba2 Li2 As4 Ir2 | I-4m2 | 119 | -0.000001 | 2026-02-13 06:49:38 | 1,064 | 2.800308 | 2.859689 | 3.606327 | 0.059381 | 0.746638 | 0.806019 | 0.806019 | -25.478479 | 3.51756 | 3.482459 | 2.980955 | -25.796358 | 0.000522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.017412683261334, -0.001619238662428, -1.3817917478667197], [-0.4743844850176254, 3.9889960693149304, -1.3811984555626173], [0.0242494846588178, 0.0265766323752787, 6.6033283278974055]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.001015821897556, -0.0007926569829665876, -1.3752281461651255], [-0.47198642208061337, 3.975508164061528, -1.3756638901436964], [0.07857918498024341, 0.08602529712144702, 6.730047257948613]], "pbc": [true, true, true],... | 3.326991 | 3.51756 | [
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0.04778565306... | 6 | 6 | 0.492381 | 0.294786 | 0.454131 | 0.292639 | mattergen | mattergen_base |
mtgn_6173749_ | Y2 Sb1 I2 | Y6 Sb3 I6 | R-3m | 166 | -0 | 2026-02-13 01:19:08 | 1,064 | 2.948515 | 2.925326 | 3.657047 | 0.023189 | 0.731721 | 0.708532 | 0.731721 | -26.525327 | 0.070307 | 0.068078 | 0.160922 | -26.597576 | 0.038748 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.230717254674317, -0.0030606987180729, 0.8226267836180847], [2.0378689092377162, 3.7064600215846495, 0.8221573996804982], [0.0681304143856165, 0.0393184660553727, 10.9647407189744]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.253991010851331, -0.004009109566884503, 0.8269065605271291], [2.04820721622239, 3.7285493972104184, 0.826729429564047], [-0.05218390817765871, -0.030971073256761846, 11.64111294865176]], "pbc": [true, true, true], "a"... | 0.099769 | 0.160922 | [
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0.011291052... | 6 | 6 | 0.159964 | 1.15672 | 0.163861 | 1.313806 | mattergen | mattergen_base |
mtgn_3534155_Li1Nd1Zn2Ge2 | Li1 Nd1 Zn2 Ge2 | Li1 Nd1 Zn2 Ge2 | P-3m1 | 164 | -0.000004 | 2026-02-13 00:52:51 | 1,064 | 5.201302 | 5.200608 | 5.369693 | 0.000694 | 0.169085 | 0.168391 | 0.169085 | -23.712479 | 3.240285 | 3.240035 | 3.420205 | -21.447281 | 0.014468 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.25665066342987, -0.0101974239821586, 0.0065634597410325], [-2.1192321593499823, 3.691366199003423, 0.0023598930906946], [-0.0123046546685082, -0.0111331336258514, 6.9168493853722195]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337441483559184, -0.010588634023452018, 0.006777669483103004], [-2.159621199213108, 3.7652986193035396, 0.004767189537062532], [-0.012296436905938395, -0.006700986779254579, 6.993953198384592]], "pbc": [true, true, tr... | 3.300175 | 3.420205 | [
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0.012941... | 6 | 6 | 0.297152 | 1.50835 | 0.270566 | 1.494875 | mattergen | mattergen_base |
mtgn_6207671_ | Pr1 Ni1 Sb1 H1 | Pr1 Ni1 Sb1 H1 | P3m1 | 156 | -0.000023 | 2026-02-13 05:40:14 | 1,064 | 4.358009 | 4.357183 | 3.566248 | 0.000826 | 0.790935 | 0.791761 | 0.791761 | -22.486837 | 3.068638 | 3.067074 | 3.049872 | -20.970387 | 0.031454 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.294746889712539, -0.0003318329711973, 0.0002825430505348], [-2.1463013734588006, 3.7202931897695537, -0.000790194884004], [6.1836687101e-06, 0.0004323957871905, 4.145686833349674]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348352421636546, -0.000381643824655004, -0.00015754228656094562], [-2.1731303100285992, 3.7662709531322354, -0.00021025339827008164], [-0.0004347983675602156, 0.0008757103372579911, 4.358156374370648]], "pbc": [true, ... | 3.061861 | 3.068638 | [
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0.046496573018... | 6 | 6 | 0.235822 | 0.443127 | 0.222329 | 0.571208 | mattergen | mattergen_base |
mtgn_6186665_ | Rb1 Co2 S2 | Rb2 Co4 S4 | I4/mmm | 139 | -0.000001 | 2026-02-13 01:20:54 | 1,064 | 3.638333 | 3.622611 | 2.469722 | 0.015722 | 1.152889 | 1.168611 | 1.168611 | -26.325917 | 1.389881 | 1.385644 | 0.797074 | -26.528183 | 0.002564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.575168970120478, 0.0006943380442669, -0.981294385713805], [-0.2700243718211049, 3.5657716874987684, -0.9791260292921011], [0.0389897245187194, 0.0378278548350423, 7.153743777081203]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.63335669561483, 0.0017805697385983544, -0.9968587299523204], [-0.2732403689509971, 3.623469270936942, -0.9942680368528117], [0.004328476571813933, 0.0012228645502497303, 7.138522023998272]], "pbc": [true, true, true],... | 1.190866 | 1.389881 | [
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0.03821950... | 6 | 6 | 0.479944 | 0.203802 | 0.517477 | 0.198027 | mattergen | mattergen_base |
mtgn_3609614_H3Se3 | H3 Se3 | H3 Se3 | P1 | 1 | -0.000135 | 2026-02-13 07:52:13 | 1,064 | 1.89601 | 1.802317 | 2.03679 | 0.093693 | 0.234474 | 0.14078 | 0.234474 | -20.053558 | 0.554665 | 0.323334 | 0.177804 | -20.397242 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.561018544837472, 0.0265815348539849, 1.269692780108679], [1.1439739676207819, 4.200956728914412, 1.114674858490484], [-0.0027440860327739, -0.2839263918261908, 5.71015432276544]], "pbc": [true, true, true], "a": 4.734... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542196771578573, -0.0071561144329839, 1.2042071509768189], [0.9452152478077223, 4.710566108392998, 1.6350031697955263], [-0.27406825166239734, 0.30607501350931476, 6.372370197736896]], "pbc": [true, true, true], "a": ... | 0.351934 | 0.554665 | [
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-0.... | 6 | 6 | 1.15205 | 0.643147 | 1.436771 | 0.545952 | mattergen | mattergen_base |
mtgn_2846409_Cu2Pt2 | Cu2 Pt2 | Cu1 Pt1 | P4/mmm | 123 | -0.000006 | 2026-02-13 07:02:57 | 1,064 | 5.022467 | 5.131345 | 5.131391 | 0.108878 | 0.000045 | 0.108924 | 0.108924 | -20.073553 | 2.0942 | 3.313624 | 3.313634 | -20.829292 | 0.000022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.620085852874939, -0.0097396615249962, 0.0097638956685377], [0.0099313703853884, 3.839576536685341, 0.0101943094023235], [-0.0104957954321886, -0.009755453315866, 3.8395801904145763]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6620281355052526, -0.010297202633044733, 0.00930486946016149], [0.009602632563660422, 3.894450256375754, 0.010186793923353393], [-0.011249023920827909, -0.01004408186419604, 3.894015030628458]], "pbc": [true, true, tr... | 2.907153 | 3.313634 | [
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0.05187221... | 6 | 6 | 3.051677 | 9.227192 | 3.056082 | 9.451545 | mattergen | mattergen_base |
mtgn_3250427_K2Ca2As2 | K2 Ca2 As2 | K2 Ca2 As2 | P4/nmm | 129 | -0.000002 | 2026-02-13 06:06:38 | 1,064 | 2.764064 | 2.763974 | 2.693618 | 0.00009 | 0.070356 | 0.070447 | 0.070447 | -20.423073 | 0.032434 | 0.032435 | 0.031241 | -20.620682 | 0.013986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.094174209749426, 0.0009209148698421, -0.0004137182969986], [-0.0009130600553064, 5.094046746172105, 0.0006327349461475], [-0.0006321828780554, 0.0013961105134896, 7.679379145324959]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.046356541437473, 0.0011587990868409718, -0.00021150642322225182], [-0.0006583275103259047, 5.048491145044774, -0.0002451323744049336], [-0.0003205936915609695, 4.291784512264288e-05, 7.978943247650913]], "pbc": [true,... | 0.032037 | 0.032435 | [
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0.0453... | 1 | 1 | 0.154413 | 0.547703 | 0.1411 | 0.540438 | mattergen | mattergen_base |
mtgn_6026810_ | Eu1 Mg1 Pb2 | Eu1 Mg1 Pb2 | P4/mmm | 123 | -0.000001 | 2026-02-13 07:30:30 | 1,064 | 3.346843 | 4.197692 | 4.200547 | 0.850849 | 0.002854 | 0.853704 | 0.853704 | -20.350441 | 2.865058 | 4.884529 | 4.877294 | -20.752693 | 0.000228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.564676170648665, -0.004004804998606, 0.0045933612054405], [0.004634950666246, 4.928392090930448, 0.0018427197839777], [-0.0037797530973212, -0.0016191277256544, 4.93003619535019]], "pbc": [true, true, true], "a": 4.56... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.603838204599101, -0.0037962572967544465, 0.004451170301841783], [0.004987519527530499, 5.021921059890733, 0.0014880870732232143], [-0.004058414192521333, -0.002038639569402217, 5.020897295170129]], "pbc": [true, true,... | 4.20896 | 4.884529 | [
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-0.01... | 6 | 6 | 1.190607 | 2.227682 | 1.041067 | 2.080315 | mattergen | mattergen_base |
mtgn_3619883_Pr1Mg1Ga4 | Pr1 Mg1 Ga4 | Pr1 Mg1 Ga4 | P6/mmm | 191 | -0.001496 | 2026-02-13 03:09:14 | 1,064 | 4.287364 | 4.305838 | 3.549957 | 0.018474 | 0.755881 | 0.737407 | 0.755881 | -22.115979 | 4.030507 | 4.015525 | 5.029174 | -21.046873 | 0.019743 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.47771534444114, 0.0042101814787246, -0.0008984235992215], [-2.2485796093032095, 3.873257483422282, -0.0054267086733168], [0.0163583481666752, 0.0382635896905956, 6.760208237887789]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.499300906720557, 0.007811442268035428, -0.005689125259950729], [-2.2563184594744197, 3.8927041604465833, -0.010865801492705942], [0.009181257838650371, 0.024956358313206237, 6.9534147347964765]], "pbc": [true, true, t... | 4.358402 | 5.029174 | [
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0.00182031... | 6 | 6 | 0.68073 | 1.187804 | 0.636866 | 1.184345 | mattergen | mattergen_base |
mtgn_3697552_Sr1Si3Pd1 | Sr1 Si3 Pd1 | Sr2 Si6 Pd2 | I4mm | 107 | -0.000003 | 2026-02-13 07:07:01 | 1,064 | 5.046011 | 5.090989 | 4.391039 | 0.044979 | 0.69995 | 0.654971 | 0.69995 | -25.760672 | 3.108991 | 3.035255 | 2.815586 | -25.738682 | 0.004287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.974918520602589, 0.0068779773778974, -1.5656971725927853], [-0.6138829485135235, 3.9291944662899922, -1.5623433976608796], [0.0072731537931857, 0.0020056780925875, 5.867496301240262]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.00861683209767, 0.004277964668875179, -1.5763984861469282], [-0.621434848089255, 3.9622155597648088, -1.572312402046707], [0.015595516344345936, 0.012725736570459566, 5.928613516714546]], "pbc": [true, true, true], "a... | 2.986611 | 3.108991 | [
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0.0078631962... | 6 | 6 | 0.199976 | 0.28724 | 0.200586 | 0.291831 | mattergen | mattergen_base |
mtgn_3637615_Ce2Au2 | Ce2 Au2 | Ce4 Au4 | Cmcm | 63 | -0.000003 | 2026-02-13 07:02:15 | 1,064 | 4.405501 | 4.044612 | 4.379117 | 0.360889 | 0.334506 | 0.026383 | 0.360889 | -20.787902 | 3.946294 | 4.099096 | 4.18179 | -20.910936 | 0.014324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.501895909507377, 0.0048254940115257, -1.2273584844945493], [-0.0085378778348145, 4.7287907549793795, -0.0061808565607912], [0.1033871331620652, 0.0075894214846669, 5.9577985632176995]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.728973826826417, 0.005290276695957315, -1.3037123112774953], [-0.008968789835826446, 4.750048135990485, -0.007903065573213956], [-0.006941541520229228, 0.005281644151032358, 5.993948655128724]], "pbc": [true, true, tr... | 4.075727 | 4.18179 | [
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0.05502325327267... | 6 | 6 | 0.296501 | 2.891835 | 0.27403 | 2.928952 | mattergen | mattergen_base |
mtgn_4150614_BaGe3Rh | Ba1 Ge3 Rh1 | Ba2 Ge6 Rh2 | I4mm | 107 | -0.000009 | 2026-02-13 07:24:57 | 1,064 | 4.940523 | 4.909421 | 5.002316 | 0.031103 | 0.092896 | 0.061793 | 0.092896 | -25.488893 | 3.368378 | 3.328875 | 3.550235 | -25.769005 | 0.00497 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.206516645615765, -0.0003634996085862, -1.6890838289452368], [-0.6752972449906947, 4.15219784741521, -1.6902942945618875], [-0.0051937554839685, -0.0053544897715327, 6.07447051202936]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254967056914804, -0.002686128684925361, -1.7061509308085492], [-0.6849585048967463, 4.198834485099425, -1.7063652075352884], [-0.0033619622850067764, -0.0017141133596652266, 6.140551802987666]], "pbc": [true, true, tr... | 3.41583 | 3.550235 | [
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0.082746384461... | 6 | 6 | 1.041654 | 0.880304 | 0.9624 | 0.825706 | mattergen | mattergen_base |
mtgn_6163530_ | Ca1 Au5 | Ca1 Au5 | P6/mmm | 191 | -0 | 2026-02-13 05:24:15 | 1,064 | 0.653347 | 1.597329 | 1.604098 | 0.943982 | 0.006769 | 0.950751 | 0.950751 | -20.446612 | 5.633149 | 7.297058 | 7.278889 | -20.791845 | 0.000229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.69906569390333, 0.000420664366365, 0.0001835829680789], [-0.0009193824771095, 4.76818125471972, -2.7536081777739745], [0.0001301582758925, 0.0025419373803134, 5.505493869417922]], "pbc": [true, true, true], "a": 4.699... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.711802745170474, 0.0006029403360273078, 3.974850149824623e-05], [-0.0006548439764677435, 4.856223771044098, -2.804994440862692], [-4.40539687755271e-05, 0.0022375691450978786, 5.607625870987325]], "pbc": [true, true, ... | 6.736365 | 7.297058 | [
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0.08480825749... | 6 | 6 | 0.201624 | 1.146102 | 0.205475 | 1.148876 | mattergen | mattergen_base |
mtgn_6214259_ | Rb1 Co2 As2 | Rb2 Co4 As4 | I4/mmm | 139 | -0.000001 | 2026-02-13 02:44:38 | 1,064 | 4.140403 | 4.122491 | 3.12175 | 0.017911 | 1.000742 | 1.018653 | 1.018653 | -26.280751 | 1.944231 | 1.935674 | 1.09445 | -26.391735 | 0.004558 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.640862223967633, -0.0009781977232462, -0.9297570357637767], [-0.2353783677584786, 3.6337885900510454, -0.9277174758891286], [0.0050085351732417, 0.0006351200320519, 7.613927492942851]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.673728989498805, -0.0012018297994732014, -0.9388636445430959], [-0.2377206046270734, 3.6645839636101236, -0.9368134644033719], [0.016241329237571794, 0.012515622947366164, 7.732323583987528]], "pbc": [true, true, true... | 1.658119 | 1.944231 | [
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0.03962601... | 6 | 6 | 0.688025 | 0.269686 | 0.716849 | 0.263738 | mattergen | mattergen_base |
mtgn_984231_K1Cr1Se2 | K1 Cr1 Se2 | K3 Cr3 Se6 | R-3m | 166 | -0.000012 | 2026-02-13 05:36:39 | 1,064 | 3.902443 | 3.932033 | 3.218037 | 0.029591 | 0.713996 | 0.684405 | 0.713996 | -20.80102 | 0.230343 | 0.2347 | 0.223304 | -20.968077 | 0.004745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7093798783359184, 0.0033291547487241, 0.9427824212733754], [1.7320187136229674, 3.280379652017783, 0.9424224328507994], [0.0278244409494226, 0.0168485145666842, 7.658402347045009]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7482048975512487, 0.003445923651609191, 0.9534400376783473], [1.7501562247242786, 3.314393310145344, 0.9533267664688184], [0.021264304580692544, 0.013481081564635336, 7.7719616734932755]], "pbc": [true, true, true], "... | 0.229449 | 0.2347 | [
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0.033988488... | 6 | 6 | 0.440915 | 0.217843 | 0.535295 | 0.220071 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3602720_Li2Ir1Rh1 | Li2 Ir1 Rh1 | Li2 Ir1 Rh1 | Pmm2 | 25 | -0.000182 | 2026-02-13 06:18:23 | 1,064 | 7.533998 | 7.474115 | 3.537465 | 0.059883 | 3.93665 | 3.996533 | 3.996533 | -20.733729 | 2.71196 | 1.880637 | 1.013438 | -20.904676 | 0.018653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6374683881936845, -0.0009053722392962, 0.0037591804004988], [0.0019205202592064, 4.404515394508856, 0.0034221591219544], [-0.0065054432001961, -0.003239694193234, 4.468743682044878]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.656184953955754, -0.0011247022029591603, 0.0036558420907037126], [0.0015744450734286185, 4.425077748824748, 0.0035165268465175803], [-0.006993147570958584, -0.003311786677427955, 4.655556018846195]], "pbc": [true, tru... | 1.868678 | 2.71196 | [
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-0.012... | 6 | 6 | 1.187937 | 2.352722 | 1.176899 | 2.320869 | mattergen | mattergen_base |
mtgn_601725_La1Ga2Co1Ge1 | La1 Ga2 Co1 Ge1 | La2 Ga4 Co2 Ge2 | I4mm | 107 | -0.000284 | 2026-02-13 09:07:58 | 1,064 | 5.757348 | 5.799827 | 4.542029 | 0.042479 | 1.257798 | 1.215318 | 1.257798 | -25.095717 | 3.177696 | 3.099015 | 3.27848 | -25.543625 | 0.01279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9617758016818247, 0.0003911660070514, -1.5113050370058796], [-0.577888620730479, 3.917164622011127, -1.5157849707139408], [0.0233176887498402, 0.0327592469459115, 5.946223491366381]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0387734384422656, -0.003004809723565026, -1.5486913494772958], [-0.5925923243811063, 3.9929301780228736, -1.5535647550413652], [-0.0392242006399527, -0.04024494607559348, 5.928555729706352]], "pbc": [true, true, true]... | 3.185063 | 3.27848 | [
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0.016087466293... | 6 | 6 | 0.586676 | 1.650102 | 0.568103 | 1.653356 | mattergen | mattergen_base |
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