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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_6143254_ | Li1 La1 Zn1 Pt2 | Li2 La2 Zn2 Pt4 | I-4m2 | 119 | -0.000001 | 2026-02-13 16:35:11 | 1,064 | 3.394347 | 3.366992 | 3.302992 | 0.027355 | 0.064 | 0.091354 | 0.091354 | -24.156313 | 3.197935 | 3.26468 | 4.633299 | -24.420391 | 0.001645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7372377704355126, -0.0058951016237621, -1.143839230841208], [-0.3536939771808701, 3.721769251900458, -1.1422673628483933], [0.0016374059317281, -7.00353066453e-05, 6.680628289050089]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.883387001973325, -0.0011322487976884888, -1.1891099111827883], [-0.3626857230079277, 3.86801841736165, -1.1879157399822928], [-0.09367699090846326, -0.10538371880039502, 6.6339200342091384]], "pbc": [true, true, true]... | 3.698638 | 4.633299 | [
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0.01228782... | [
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0.015305... | 6 | 6 | 0.465724 | 3.009103 | 0.376414 | 2.842865 | mattergen | mattergen_base |
mtgn_3404684_Na1Rh1S2 | Na1 Rh1 S2 | Na1 Rh1 S2 | P-3m1 | 164 | -0.000004 | 2026-02-13 16:34:36 | 1,064 | 4.268192 | 4.269772 | 3.616565 | 0.00158 | 0.653206 | 0.651627 | 0.653206 | -19.896869 | 0.154796 | 0.155079 | 0.638078 | -19.933132 | 0.006082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.607515749905336, -0.0144271187296771, 0.0031945829375573], [-1.7906877780790085, 3.1318268008814107, 0.0108294731338651], [-0.0055518953555783, -0.0237581527089638, 6.1735601365447526]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6501762501990886, -0.014862016654691057, 0.004060973546073373], [-1.8120936662591198, 3.1678875627277807, 0.01019266571190693], [-0.004282015545084806, -0.025092151238867485, 6.337984256579163]], "pbc": [true, true, t... | 0.315984 | 0.638078 | [
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0.0883908... | [
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0.0933952... | 6 | 6 | 1.017824 | 0.206078 | 1.055382 | 0.220174 | mattergen | mattergen_base |
mtgn_986446_Li1Y1Te2 | Li1 Y1 Te2 | Li3 Y3 Te6 | R-3m | 166 | -0.000025 | 2026-02-13 16:49:34 | 1,064 | 3.456766 | 3.472595 | 3.193771 | 0.01583 | 0.278824 | 0.262995 | 0.278824 | -19.855457 | 0.050278 | 0.051158 | 0.034254 | -19.858179 | 0.008174 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.124430901526837, 0.0016889348017896, 1.2506895430813907], [1.8712907219629717, 3.67697119381366, 1.2515917836551562], [0.0262166984791699, 0.0168149912340557, 7.336819767545577]], "pbc": [true, true, true], "a": 4.309... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.148918700045735, 0.001343173411654992, 1.2590207803767048], [1.8822605101109147, 3.697269304919321, 1.2593482791323467], [-0.007925983952661165, -0.005294659267948869, 7.498755108046767]], "pbc": [true, true, true], "... | 0.04523 | 0.051158 | [
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0.05759111918... | 1 | 1 | 0.296612 | 0.090017 | 0.293362 | 0.136402 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6017812_ | Sc2 Tl1 H2 | Sc4 Tl2 H4 | I4/mmm | 139 | -0.000007 | 2026-02-13 17:25:41 | 1,064 | 4.656973 | 4.679682 | 5.273838 | 0.022709 | 0.594156 | 0.616865 | 0.616865 | -24.054699 | 1.218195 | 1.234838 | 1.42712 | -24.340681 | 0.00817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3285310137714044, -0.0059095755991269, -1.0728791370321187], [-0.3530317803618758, 3.3094474067271262, -1.0722646818657096], [0.1513155476785195, 0.1671251420467847, 6.151816022905702]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4733379622417515, 0.00015666224314971516, -1.121680416882635], [-0.36214896946835456, 3.4541460809076323, -1.121169757952198], [0.04747642393162786, 0.051639097967765196, 6.0890663322115515]], "pbc": [true, true, true... | 1.293384 | 1.42712 | [
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0.010026... | 6 | 6 | 0.090573 | 1.101216 | 0.061149 | 1.117879 | mattergen | mattergen_base |
mtgn_4158828_GaCuNi2 | Ga1 Cu1 Ni2 | Ga2 Cu2 Ni4 | I4/mmm | 139 | -0.00022 | 2026-02-13 17:36:03 | 1,064 | 3.347731 | 3.193239 | 3.516505 | 0.154493 | 0.323267 | 0.168774 | 0.323267 | -18.667263 | 3.33723 | 3.094523 | 2.417997 | -19.751934 | 0.000643 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.288797386382162, 0.0042972666538561, -1.6447245482561816], [-0.8262196234469751, 3.1845061701618684, -1.6412941247567185], [0.0620012677020285, 0.0760918336797882, 4.242129628380442]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.381236664005952, 0.003388630090532142, -1.688143353848851], [-0.8501309823883133, 3.2747069967156555, -1.6840027615772457], [-0.0001647843780755755, -0.003521584753419767, 4.226259274379204]], "pbc": [true, true, true... | 2.949917 | 3.33723 | [
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-0.01522... | 6 | 6 | 1.483089 | 0.635797 | 1.443112 | 0.523365 | mattergen | mattergen_base |
mtgn_4046896_Sc2BiI2 | Sc2 Bi1 I2 | Sc6 Bi3 I6 | R-3m | 166 | -0.000003 | 2026-02-13 17:33:31 | 1,064 | 3.913833 | 3.934933 | 2.937812 | 0.0211 | 0.997121 | 0.976021 | 0.997121 | -24.127454 | 1.418022 | 1.414954 | 1.853386 | -24.40029 | 0.031919 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.069137754393177, -0.0029556696070751, 0.7766343850609623], [1.9641426779795554, 3.5637531372468243, 0.7757705554676528], [0.0593904292320283, 0.0407342755686048, 10.694574726501548]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1642597948124305, -0.004246491088383005, 0.7975737656656904], [2.009142689344688, 3.647420710725241, 0.7958730077701086], [0.059562844035068105, 0.03848153361636739, 10.9900085071405]], "pbc": [true, true, true], "a":... | 1.562121 | 1.853386 | [
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-0.002800076959... | 6 | 6 | 0.134166 | 0.899164 | 0.133121 | 0.996453 | mattergen | mattergen_base |
mtgn_3458346_Mg1Au5 | Mg1 Au5 | Mg2 Au10 | Cmmm | 65 | -0.000017 | 2026-02-13 16:49:33 | 1,064 | 1.874142 | 3.000625 | 2.657114 | 1.126483 | 0.343511 | 0.782973 | 1.126483 | -19.271683 | 1.993366 | 1.431835 | 3.449588 | -19.570946 | 0.000875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.829701727410251, 0.0010016635356196, -1.2338985011871866], [-0.0010282630614801, 4.1622119842392005, -0.0001805226595135], [-0.0285045699347376, -0.0003974943144892, 6.4401161032764485]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.933359069518684, 0.001149976663461899, -1.2708379363438709], [-0.0008789511902534782, 4.152208638227144, -0.00013758914559524373], [-0.034525384996012154, -0.0003221220906554588, 6.616642878275295]], "pbc": [true, tru... | 2.291596 | 3.449588 | [
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0.0645887026496... | 6 | 6 | 0.340487 | 0.667177 | 0.340829 | 0.722392 | mattergen | mattergen_base |
mtgn_4015035_LaMgZnPt2 | La1 Mg1 Zn1 Pt2 | La2 Mg2 Zn2 Pt4 | I-4m2 | 119 | -0 | 2026-02-13 17:12:11 | 1,064 | 3.113048 | 3.133741 | 2.646414 | 0.020693 | 0.487326 | 0.466633 | 0.487326 | -24.05562 | 4.54683 | 4.613289 | 5.583082 | -24.362717 | 0.00405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7986028728814496, 0.0054802823227182, -1.160765816019514], [-0.3482983384520825, 3.78227226198575, -1.1609009512688746], [0.0077984871103358, 0.008291839142543, 6.80880440926411]], "pbc": [true, true, true], "a": 3.97... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.943009019377198, -0.0009830868171789213, -1.2065983400689733], [-0.36811412310426445, 3.9245495102480312, -1.2065243296600734], [-0.08940984351011325, -0.0980878205895039, 6.758223085497236]], "pbc": [true, true, true... | 4.9144 | 5.583082 | [
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0.016912... | 6 | 6 | 0.43993 | 2.170638 | 0.365485 | 1.931433 | mattergen | mattergen_base |
mtgn_6069055_ | Ag5 Pd1 | Ag10 Pd2 | C2/m | 12 | -0.000232 | 2026-02-13 17:14:32 | 1,064 | 2.615832 | 2.524133 | 2.590705 | 0.091699 | 0.066571 | 0.025127 | 0.091699 | -18.947157 | 0.806646 | 0.851263 | 0.748966 | -19.56337 | 0.001228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316248401944525, 0.0780552535494489, 2.4797888006807103], [1.467757722738371, 4.6564603907179825, 0.843241050432315], [0.0229429388532503, 0.0390292161407367, 4.95474543271233]], "pbc": [true, true, true], "a": 4.9784... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.372876620316829, 0.010319617923487614, 2.5129121233228675], [1.4307464976133888, 4.765434098589395, 0.8220351553187094], [0.003322238595384266, 0.005058972143976027, 5.055637241155482]], "pbc": [true, true, true], "a"... | 0.802292 | 0.851263 | [
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0.0192... | 6 | 6 | 0.568838 | 0.797489 | 0.525138 | 0.802388 | mattergen | mattergen_base |
mtgn_3138176_Be2Rh1Au1 | Be2 Rh1 Au1 | Be2 Rh1 Au1 | P4/mmm | 123 | -0.000003 | 2026-02-13 16:41:38 | 1,064 | 3.409281 | 3.400472 | 3.367634 | 0.008808 | 0.032838 | 0.041646 | 0.041646 | -19.788824 | 4.951807 | 4.947607 | 3.628631 | -19.879168 | 0.006598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.852735394921257, -0.0012389544282626, -9.66740964458e-05], [0.0013045291448676, 2.8529890403923512, -0.0002610665811066], [-0.0007826606356593, 0.0007767667019665, 5.550383119331708]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8912300398708255, -0.0016046448366137894, -2.2581777555273653e-05], [0.0009731555042820929, 2.89148671684725, -0.0006118681234954906], [-0.0006489952605131655, 0.00012280161202127718, 5.6725434356210656]], "pbc": [tru... | 4.509348 | 4.951807 | [
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mtgn_1279307_Sc2In2 | Sc2 In2 | Sc1 In1 | P4/mmm | 123 | -0.000008 | 2026-02-13 17:06:06 | 1,064 | 4.520376 | 4.69102 | 4.486772 | 0.170643 | 0.204248 | 0.033605 | 0.204248 | -19.194087 | 1.409717 | 1.889515 | 2.020005 | -19.84668 | 0.000173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2098624372566493, -0.0001688077748179, -0.0012952994453943], [-0.0003466051613248, 5.106559096547691, -1.5197291056608948], [0.002114579478711, -0.0811610091993483, 5.326594510551508]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.225596119200244, -0.000379738912766322, -0.0006188833971244571], [-0.0010088989461663805, 5.207696965695052, -1.5369659592457074], [0.003301054818045158, -0.0704092158950554, 5.428534282475496]], "pbc": [true, true, t... | 1.773079 | 2.020005 | [
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0.0004186... | 6 | 6 | 0.168437 | 1.371397 | 0.113521 | 1.228217 | mattergen | mattergen_base |
mtgn_6201496_ | Lu1 Mg1 Pd2 | Lu1 Mg1 Pd2 | P4/mmm | 123 | -0.00001 | 2026-02-13 17:14:13 | 1,064 | 2.934107 | 2.932013 | 1.044035 | 0.002093 | 1.887978 | 1.890071 | 1.890071 | -19.687844 | 0.814422 | 0.814065 | 6.780421 | -19.906403 | 0.009318 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.348572812386103, 0.001938545828418, -0.0027641428634747], [-0.0020485773248935, 3.3458115745765173, -0.0016770869863074], [0.0054356658147017, 0.0019016129970953, 6.3797892349066325]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.364358347859441, 0.000979771788179608, -0.004357585960267583], [-0.0030266515098930358, 3.363566097683766, -0.0020676255815862527], [0.002526424280261296, 0.0012167859546092774, 6.505904663137732]], "pbc": [true, true... | 2.802969 | 6.780421 | [
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mtgn_4194564_SrLi2YIn2 | Sr1 Li2 Y1 In2 | Sr1 Li2 Y1 In2 | P-3m1 | 164 | -0.000275 | 2026-02-13 17:11:40 | 1,064 | 3.014736 | 3.013858 | 5.073682 | 0.000878 | 2.059824 | 2.058946 | 2.059824 | -18.923275 | 4.330246 | 4.330097 | 2.907464 | -19.538399 | 0.011562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.948159687755617, -0.0017893728928079, -0.0006196800314718], [-2.4724668055277927, 4.286022537394459, -0.0002559833624991], [0.0012597754110013, 0.0019361581470432, 7.604280538977162]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.938923410020109, -0.0019573278858403286, -0.0016510201842364495], [-2.468000004186246, 4.277636973236493, -0.0001333258639105544], [-0.00028588561954574385, 0.0012890883618506808, 7.838970122668289]], "pbc": [true, tr... | 3.855936 | 4.330246 | [
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mtgn_1303019_Nd1Al2Cu1Si1 | Nd1 Al2 Cu1 Si1 | Nd2 Al4 Cu2 Si2 | I4mm | 107 | -0.005747 | 2026-02-13 17:21:22 | 1,064 | 4.861257 | 4.848433 | 4.846052 | 0.012824 | 0.002381 | 0.015204 | 0.015204 | -26.884799 | 4.441094 | 4.39444 | 4.385673 | -24.385534 | 0.013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.827824405642014, -0.0006233025030996, -1.4056067571391664], [-0.5272308860223327, 3.791643589714861, -1.4067822183455703], [0.0382518434002518, 0.0447962496998237, 5.986296171213804]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.934536492466288, 0.0039020490617540315, -1.44922023118125], [-0.5372806473576258, 3.8974514535528866, -1.4500843675953023], [-0.030827634439855072, -0.03401142922677661, 5.980838522236933]], "pbc": [true, true, true],... | 4.407069 | 4.441094 | [
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0.0135... | 6 | 6 | 0.197241 | 0.761607 | 0.195515 | 0.781473 | mattergen | mattergen_base |
mtgn_3543739_Cs2As2H2 | Cs2 As2 H2 | Cs4 As4 H4 | C2/m | 12 | -0.002213 | 2026-02-13 17:50:34 | 1,064 | 2.071415 | 2.36365 | 2.285917 | 0.292234 | 0.077733 | 0.214502 | 0.292234 | -19.530778 | 0.021483 | 0.078353 | 0.094426 | -19.644728 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.521007639242294, -0.1212596846541964, -1.5451599944310435], [-2.6774107626386714, 6.434109748390779, -1.0467182139203581], [-0.0836741842889915, 0.1496399741642462, 7.046451006826553]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.905280038629704, -0.12002244303079485, -1.6651307604936294], [-2.708186174227983, 6.283973944721454, -0.5570407139410735], [-0.3344767845066367, 0.5437273578971696, 6.834926750094415]], "pbc": [true, true, true], "a":... | 0.064754 | 0.094426 | [
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mtgn_6202610_ | Pr1 Mg1 Ge2 Pd1 | Pr2 Mg2 Ge4 Pd2 | I-4m2 | 119 | -0.000008 | 2026-02-13 17:44:55 | 1,064 | 4.710368 | 4.752074 | 5.553958 | 0.041706 | 0.801884 | 0.84359 | 0.84359 | -25.828648 | 2.899805 | 2.926911 | 3.265311 | -24.350645 | 0.003298 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.901433583130213, 0.0045474116227873, -1.3781928843750182], [-0.4707021746476621, 3.8718034506302006, -1.3786195728829522], [0.0473709816379997, 0.0570842391636193, 6.3827837628465165]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.971588498729815, -0.0045468370616012195, -1.3981908806013772], [-0.48859974258401295, 3.941256299894011, -1.399547670857328], [0.04289641076128598, 0.05057805859092412, 6.4606829595906135]], "pbc": [true, true, true],... | 3.030676 | 3.265311 | [
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0.0368... | 6 | 6 | 0.475801 | 0.961998 | 0.398453 | 0.987904 | mattergen | mattergen_base |
mtgn_3429180_La2Pb2 | La2 Pb2 | La4 Pb4 | Cmcm | 63 | -0.000001 | 2026-02-13 17:45:59 | 1,064 | 3.366174 | 3.818895 | 4.750051 | 0.452721 | 0.931156 | 1.383877 | 1.383877 | -19.270865 | 2.493677 | 3.501222 | 1.822191 | -19.762894 | 0.018441 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.498837515365848, 0.0041412489627495, -1.7602425553755876], [-0.0048520031394299, 4.528700513515199, -0.0020398000656345], [-0.0533176136768576, 0.002648671903913, 6.486168387822587]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353223207456096, 0.003938048070758537, -1.705989105983052], [-0.005277737908771537, 4.842237562926894, -0.002257717405287675], [0.034259834316696124, 0.0026179648919381045, 6.505841409601173]], "pbc": [true, true, tru... | 2.605697 | 3.501222 | [
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mtgn_6031451_ | La2 Tl2 Zn2 | La2 Tl2 Zn2 | P6_3mc | 186 | -0.002065 | 2026-02-13 17:47:43 | 1,064 | 5.357426 | 5.358741 | 7.104629 | 0.001314 | 1.745888 | 1.747202 | 1.747202 | -18.695295 | 4.718338 | 4.715156 | 5.184317 | -19.429518 | 0.007252 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.804914925094947, 0.0019392831842636, -0.0069905766636451], [-2.4032068603059664, 4.160175775049535, -0.0058755845746981], [0.0108835188542216, 0.0169995285607867, 7.7011580305096805]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.841456362048083, 0.0022892074321321713, -0.006530250589679278], [-2.4211944107151653, 4.19291773383288, -0.006130239755006304], [0.011966425245148517, 0.01749916499937942, 7.8840973139383905]], "pbc": [true, true, tru... | 4.872604 | 5.184317 | [
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mtgn_3377448_Te2Pt2 | Te2 Pt2 | Te6 Pt6 | R-3m | 166 | -0 | 2026-02-13 17:43:41 | 1,064 | 4.277741 | 3.98575 | 4.206261 | 0.291992 | 0.220511 | 0.071481 | 0.291992 | -19.782904 | 3.626785 | 3.548943 | 1.220217 | -19.749031 | 0.027176 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7748219567643693, 0.003419624217827, 1.138974939835548], [1.7176704605578013, 3.3618254289897176, 1.1389384860930127], [-0.0497117208077548, -0.0310870582165426, 7.040575408722739]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.844468726279325, 0.0014845675195480454, 1.1566205070415054], [1.747788854794915, 3.424898792070519, 1.1558958828440633], [-0.06394938267352727, -0.04126922048194081, 7.193655707475974]], "pbc": [true, true, true], "a"... | 2.798649 | 3.626785 | [
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0.15361169... | 6 | 6 | 2.157594 | 2.368755 | 2.275007 | 2.468916 | mattergen | mattergen_base |
mtgn_3591689_K2Ca2Sb2 | K2 Ca2 Sb2 | K2 Ca2 Sb2 | P4/nmm | 129 | -0.000001 | 2026-02-13 18:42:43 | 1,064 | 2.869573 | 2.86919 | 2.83658 | 0.000383 | 0.03261 | 0.032993 | 0.032993 | -19.044381 | 0.038054 | 0.03806 | 0.041053 | -19.21822 | 0.006041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.299786830103988, 0.0019422427090133, 0.0018965443277488], [0.0011137188462128, 5.297946132111302, -0.0003897381803787], [-0.0021068282871209, -0.0005197859921759, 8.27776612522469]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.370853856600924, 0.00024574509476587306, 0.001423326325439588], [-0.0005934734757660745, 5.369672447842939, -0.0008017967830010846], [-0.002887207458308086, -0.0011655437155932249, 8.313904400812389]], "pbc": [true, t... | 0.039056 | 0.041053 | [
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-0.0037072... | 1 | 1 | 0.339153 | 0.515802 | 0.311555 | 0.477857 | mattergen | mattergen_base |
mtgn_4123725_Sc2InAg | Sc2 In1 Ag1 | Sc2 In1 Ag1 | P4/mmm | 123 | -0.000863 | 2026-02-13 18:15:46 | 1,064 | 4.636969 | 4.6375 | 5.388329 | 0.000532 | 0.750829 | 0.751361 | 0.751361 | -19.106758 | 2.725671 | 2.724722 | 3.127602 | -19.720837 | 0.00082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4236948934804903, 0.0003354046630471, 0.0003234609138178], [-0.0003575549586745, 3.4235925800460816, 0.000211974980111], [-0.0007545618806475, -0.0007035277309496, 7.070951271514506]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.471067820486907, 0.00034324956137910976, 0.00035556536118926867], [-0.0003591944755261958, 3.4699977743302814, 0.00027758115050707316], [-0.0007079568473158713, -0.0005836037491081024, 7.168958673985335]], "pbc": [tru... | 2.859332 | 3.127602 | [
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mtgn_6049458_ | Li2 Zn2 Ni2 | Li2 Zn2 Ni2 | P3m1 | 156 | -0.000756 | 2026-02-13 18:58:42 | 1,064 | 3.603313 | 3.603788 | 4.063606 | 0.000475 | 0.459818 | 0.460293 | 0.460293 | -17.973324 | 4.757969 | 4.757508 | 2.731134 | -19.054951 | 0.004038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.049261690144798, 0.0158077858653366, -0.0033828413087546], [-2.038253447835931, 3.499006453033243, -0.0175867197839588], [0.0043000756825097, 0.0273717053533964, 4.946910448635905]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.102903561885041, 0.015966596473963708, -0.003548768818722332], [-2.0652971784413596, 3.5451329280764203, -0.017835832772215683], [0.004232385470588764, 0.027774571875495473, 5.03983396601799]], "pbc": [true, true, tru... | 4.082204 | 4.757969 | [
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0.007... | 6 | 6 | 0.675246 | 1.285991 | 0.692343 | 1.212434 | mattergen | mattergen_base |
mtgn_3247741_Al1Cd1Pt2 | Al1 Cd1 Pt2 | Al1 Cd1 Pt2 | P4/mmm | 123 | -0.000004 | 2026-02-13 18:27:22 | 1,064 | 1.413785 | 1.413807 | 2.024751 | 0.000022 | 0.610943 | 0.610965 | 0.610965 | -19.540686 | 5.762863 | 5.762738 | 2.25976 | -19.719244 | 0.001977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8957403774884374, -0.0067226681677877, 0.0064502483904807], [0.0099269762409772, 2.895722033097645, 0.0072128623163821], [-0.0171399487769863, -0.0193077839707105, 7.416102052409047]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9429525357742654, -0.006463657586380385, 0.007640527277476821], [0.010456706442175369, 2.9427289000935266, 0.008670003627913153], [-0.01447991020494088, -0.016028671627916283, 7.466569970618364]], "pbc": [true, true, ... | 4.59512 | 5.762863 | [
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0.06104766843... | 6 | 6 | 1.181017 | 2.113361 | 1.186183 | 2.018855 | mattergen | mattergen_base |
mtgn_983714_K1Li1Mn1Se2 | K1 Li1 Mn1 Se2 | K2 Li2 Mn2 Se4 | I-4m2 | 119 | -0 | 2026-02-13 18:50:02 | 1,064 | 2.558488 | 2.557533 | 2.505237 | 0.000956 | 0.052296 | 0.053252 | 0.053252 | -23.788005 | 0.044304 | 0.045532 | 0.118791 | -24.014885 | 0.000814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.044138857298175, 0.0016956151620338, -1.1735012735982682], [-0.3428487013774238, 4.029104518824744, -1.1758613813118295], [-0.0113674351911717, -0.0137059015392871, 7.509577078320722]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.062408637869708, 0.0004940418427040656, -1.1793650080741167], [-0.34554334413281573, 4.047889507484995, -1.181533053176885], [0.001591067844738148, 0.0008133972819034356, 7.591970435316817]], "pbc": [true, true, true]... | 0.069542 | 0.118791 | [
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0.0494... | 6 | 6 | 0.352956 | 0.142188 | 0.366879 | 0.147903 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4128523_InCuPdPt | In1 Cu1 Pd1 Pt1 | In2 Cu2 Pd2 Pt2 | I-4m2 | 119 | -0.000795 | 2026-02-13 18:57:12 | 1,064 | 5.263069 | 4.793084 | 3.941895 | 0.469985 | 0.851189 | 1.321174 | 1.321174 | -19.154618 | 3.12845 | 3.579324 | 3.221357 | -19.6049 | 0.000307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.63517170245989, -0.0017358663606398, -1.7586990604176191], [-0.84738935596145, 3.5357927791406305, -1.7575638075297801], [0.0254478096816509, 0.029750798244254, 4.705492308698133]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7248942583578812, -0.0007330483198023853, -1.7985289269190845], [-0.8672027920287814, 3.621540514357401, -1.7971910871568422], [-0.021268997698448727, -0.029226204278708496, 4.714353061142752]], "pbc": [true, true, tr... | 3.30971 | 3.579324 | [
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mtgn_3180619_Sn2Br4 | Sn2 Br4 | Sn1 Br2 | P-3m1 | 164 | -0.000003 | 2026-02-13 18:10:56 | 1,064 | 2.569023 | 2.46032 | 2.567874 | 0.108703 | 0.107555 | 0.001148 | 0.108703 | -18.907495 | 0.013332 | 0.013149 | 0.013357 | -19.288971 | 0.039106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347858761733599, -0.0073059652292614, 0.0041693013636269], [0.0063164736418596, 6.372417519511033, 0.0079606980916529], [-0.0059822107390433, -0.0299375705873219, 7.527026732199413]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.387918578214927, -0.007641209473712, 0.003724535140634334], [0.007038972545482762, 7.026015086243358, 0.009598865727335142], [-0.006881150936992987, -0.031516279621365925, 7.603983501913065]], "pbc": [true, true, true... | 0.013279 | 0.013357 | [
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0.025... | 6 | 6 | 0.147274 | 0.057295 | 0.176774 | 0.098477 | mattergen | mattergen_base |
mtgn_6140438_ | Mg1 Ga1 Pt2 | Mg1 Ga1 Pt2 | P4/mmm | 123 | -0.000001 | 2026-02-13 18:02:08 | 1,064 | 3.475807 | 5.838966 | 5.838772 | 2.363159 | 0.000194 | 2.362965 | 2.363159 | -19.645753 | 0.362261 | 1.012337 | 1.012302 | -19.741884 | 0.000101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6304969539735077, -0.0060453027490718, 0.0042549818479804], [0.0076678419192694, 4.025886232212986, 0.0050916097702813], [-0.00442363462388, -0.0050656101032054, 4.026016889589942]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6676883442675488, -0.005254110207909932, 0.005011851139339117], [0.008744137968159761, 4.099446854450657, 0.005871304733659323], [-0.003717412188699197, -0.004473893603155001, 4.099468908778056]], "pbc": [true, true, ... | 0.795633 | 1.012337 | [
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0.03447930061465... | 6 | 6 | 2.118679 | 1.85214 | 1.991063 | 1.629186 | mattergen | mattergen_base |
mtgn_4128365_Li3C2 | Li3 C2 | Li6 C4 | Cmmm | 65 | -0.000413 | 2026-02-13 18:18:50 | 1,064 | 1.558326 | 1.489015 | 1.222896 | 0.069311 | 0.266119 | 0.33543 | 0.33543 | -23.784758 | 0.019476 | 0.278506 | 0.562027 | -24.208048 | 0.00554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.077983671269655, -0.0164160751052627, 0.0194538233309886], [0.0149156416655327, 3.9019410383840447, -1.1727823822465329], [-0.010652958868605, 0.0092567505934986, 4.073407317533579]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.18795731434628, -0.015064590619383714, 0.017764040623123045], [0.017772350184130238, 3.9980578831925855, -1.2371747802848485], [-0.013269106285794337, -0.024738283078073256, 4.183192968344403]], "pbc": [true, true, tr... | 0.28667 | 0.562027 | [
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0.061... | 6 | 6 | 0.365278 | 0.88932 | 0.356817 | 0.979683 | mattergen | mattergen_base |
mtgn_6237153_ | La2 In2 Hg2 | La2 In2 Hg2 | P6_3mc | 186 | -0.00316 | 2026-02-13 18:45:36 | 1,064 | 4.819867 | 4.819601 | 7.005054 | 0.000266 | 2.185453 | 2.185187 | 2.185453 | -18.585811 | 3.657871 | 3.658518 | 2.750507 | -19.216341 | 0.015879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.943449284236965, -0.0019300037634458, 0.0005440303109694], [-2.4705166183554748, 4.282223572494781, 0.0019489295028657], [0.0002165562485513, -0.0038171262978826, 7.7143751381077035]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.971043854607304, -0.0014466374908474748, 0.00018517230659095395], [-2.4838796848878184, 4.305802988342783, 0.0019458227215871096], [-0.00033840510693833916, -0.004274090513942813, 7.921316975120365]], "pbc": [true, tr... | 3.355632 | 3.658518 | [
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-0.036... | 6 | 6 | 0.594582 | 1.908805 | 0.535231 | 1.894201 | mattergen | mattergen_base |
mtgn_3652298_Mg2Rh2 | Mg2 Rh2 | Mg1 Rh1 | Pm-3m | 221 | -0.000004 | 2026-02-13 18:42:25 | 1,064 | 3.578187 | 3.637626 | 3.654745 | 0.059439 | 0.017119 | 0.076557 | 0.076557 | -19.280005 | 0.670018 | 0.7335 | 0.755552 | -19.624502 | 0.000034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.869029506452677, 0.0013114827188613, -1.995726961092938], [-1.030110012552437, 3.7284586300374216, -1.9972652709972696], [-0.2116578239373585, -0.277114207330283, 4.338321957811799]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.935210787598142, 0.0007225903143140419, -2.0298924206138476], [-1.0483413446836403, 3.790932293957282, -2.031500203493741], [-0.21615838443437124, -0.2829760880126183, 4.410798929037485]], "pbc": [true, true, true], "... | 0.71969 | 0.755552 | [
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-0.000965201... | 6 | 6 | 0.636883 | 0.117248 | 0.545233 | 0.116134 | mattergen | mattergen_base |
mtgn_4097195_InNi3H | In1 Ni3 H1 | In1 Ni3 H1 | Pm-3m | 221 | -0 | 2026-02-13 18:22:38 | 1,064 | 3.016609 | 3.017027 | 3.015994 | 0.000418 | 0.001033 | 0.000615 | 0.001033 | -23.081513 | 6.342801 | 6.344624 | 6.340033 | -24.164345 | 0.000101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.729567957791759, -0.0003446125238259, 2.04354896131e-05], [0.000440202851291, 3.7293796067763676, 0.0004790216869676], [-0.000257247214488, -0.000215459052766, 3.7298463470225496]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7664019377256417, -0.00025220371444137634, 0.00019116841810851555], [0.0005403532334206099, 3.765819389910159, 0.0004786724868827892], [-8.927008208071311e-05, -0.0002227497361877822, 3.76766146032397]], "pbc": [true,... | 6.342486 | 6.344624 | [
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0.00208... | 6 | 6 | 0.784853 | 0.221745 | 0.825106 | 0.19765 | mattergen | mattergen_base |
mtgn_4009628_LiYGe2Au | Li1 Y1 Ge2 Au1 | Li2 Y2 Ge4 Au2 | I-4m2 | 119 | -0.005093 | 2026-02-13 18:52:06 | 1,064 | 5.06506 | 5.145037 | 5.418037 | 0.079977 | 0.273 | 0.352977 | 0.352977 | -23.785358 | 3.392585 | 3.432755 | 3.328337 | -24.011961 | 0.003443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8291959780626588, 0.0022491331898245, -1.3394479211675296], [-0.4684049910009075, 3.8006437118212384, -1.340173850501695], [0.0447808646840554, 0.0513664555965281, 6.2715570393096]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9035099301875014, 0.0007994431771143537, -1.3652619995887794], [-0.4791333365789483, 3.874361874133298, -1.3664469719458023], [0.017607784290271232, 0.0198850586222111, 6.31225625628004]], "pbc": [true, true, true], "... | 3.384559 | 3.432755 | [
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0.0413... | 6 | 6 | 0.316724 | 2.054857 | 0.307799 | 2.112503 | mattergen | mattergen_base |
mtgn_3434810_K1Ag3Se2 | K1 Ag3 Se2 | K2 Ag6 Se4 | C2/m | 12 | -0.000108 | 2026-02-13 19:06:15 | 1,064 | 2.898673 | 2.749217 | 3.041661 | 0.149456 | 0.292444 | 0.142988 | 0.292444 | -18.735933 | 0.62658 | 0.024352 | 0.055677 | -19.068529 | 0.019481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.533427380362948, -0.0025028909279165, 0.0231034639341298], [-2.260694679396273, 4.713690158033349, -0.4713076083744635], [-0.0369100964465096, -0.0950042262818964, 7.302438829463275]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595864754982307, -0.0038267727785114844, 0.023421031876591124], [-2.2933317758794485, 4.892930028072734, -0.4245678969713256], [-0.03753118598629145, -0.011262040687777959, 7.443943502689326]], "pbc": [true, true, tru... | 0.235536 | 0.62658 | [
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0.0328507... | 6 | 6 | 0.313182 | 0.304219 | 0.308731 | 0.278789 | mattergen | mattergen_base |
mtgn_4049280_LiNdSi2Au | Li1 Nd1 Si2 Au1 | Li2 Nd2 Si4 Au2 | I-4m2 | 119 | -0.000001 | 2026-02-13 18:15:05 | 1,064 | 4.34094 | 4.358966 | 4.696233 | 0.018026 | 0.337267 | 0.355293 | 0.355293 | -26.931465 | 2.466366 | 2.556558 | 3.145617 | -24.218962 | 0.006752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8212742643955164, 0.0175842105569704, -1.4055723155046613], [-0.5061248675452231, 3.7872677828852166, -1.407285604240474], [0.0421510071602282, 0.0509497100869212, 6.057337767060815]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.904804328869738, 0.00621425502212877, -1.4296320176992194], [-0.528717946936236, 3.8675761792545167, -1.4310761653007815], [0.01541042963548966, 0.020748479246861597, 6.085949877002507]], "pbc": [true, true, true], "a... | 2.722847 | 3.145617 | [
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mtgn_6074716_ | Li1 Sn1 Pd1 Pt1 | Li2 Sn2 Pd2 Pt2 | I-4m2 | 119 | -0.00009 | 2026-02-13 18:08:37 | 1,064 | 1.907572 | 2.127714 | 2.576143 | 0.220142 | 0.448429 | 0.668571 | 0.668571 | -19.588805 | 3.266088 | 2.7863 | 1.628869 | -19.747597 | 0.000175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7498418864055236, -0.0388331336508905, -1.814218948064603], [-0.9400885485215924, 3.630295583930938, -1.8141954078115057], [-0.0525996300259874, -0.0675351318678377, 4.571978302563852]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.853410758450804, 0.0008186943100166916, -1.889911308449163], [-0.926435462951025, 3.7405111897035197, -1.8897110669403228], [-0.12715370953856117, -0.16260413035593893, 4.615180442582805]], "pbc": [true, true, true], ... | 2.560419 | 3.266088 | [
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0.049240778... | 6 | 6 | 0.970809 | 2.06028 | 0.950329 | 2.029671 | mattergen | mattergen_base |
mtgn_6224810_ | Al2 Ag4 | Al2 Ag4 | I4/mmm | 139 | -0.000253 | 2026-02-13 18:34:43 | 1,064 | 5.724031 | 5.695928 | 5.922814 | 0.028103 | 0.226886 | 0.198782 | 0.226886 | -18.667036 | 1.051348 | 1.05981 | 1.135879 | -19.175682 | 0.003092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8936901347288755, -0.0203470086815475, -0.6905165626639648], [-0.3766832468211104, 5.776641490225345, -1.3751144721969353], [-0.0897669315850578, -0.1031980012503346, 5.872915450545744]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.938474434556349, -0.0009630713578022125, -0.7128512393389039], [-0.3423812792490045, 5.8717425944947825, -1.4163495170396894], [-0.10521641690801735, -0.11640026842082764, 6.0072091523720665]], "pbc": [true, true, tru... | 1.082346 | 1.135879 | [
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0.04627654... | 6 | 6 | 0.179339 | 1.00708 | 0.150021 | 1.152617 | mattergen | mattergen_base |
mtgn_4214638_LiLaAlSi2 | Li1 La1 Al1 Si2 | Li2 La2 Al2 Si4 | I-4m2 | 119 | -0.000002 | 2026-02-13 19:08:53 | 1,064 | 4.345071 | 4.280216 | 5.478402 | 0.064855 | 1.198185 | 1.13333 | 1.198185 | -23.976149 | 2.175212 | 2.265668 | 2.102091 | -23.993147 | 0.005814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9206748318344213, 0.0004322252406998, -1.4120625968018445], [-0.5111066344791986, 3.888415921577048, -1.4092317185871104], [0.0027241157298865, -0.0020205624935277, 6.135620643189936]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9359614701060317, 0.0010652523822596688, -1.420234281950731], [-0.512347983478068, 3.903209669673259, -1.4170390636557955], [0.022382470495555522, 0.02087540000727781, 6.22569124002444]], "pbc": [true, true, true], "a... | 2.18099 | 2.265668 | [
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0.00726648... | 6 | 6 | 0.236679 | 0.532646 | 0.227518 | 0.553651 | mattergen | mattergen_base |
mtgn_3061163_Ba1Sn3Rh1 | Ba1 Sn3 Rh1 | Ba2 Sn6 Rh2 | I4mm | 107 | -0.00001 | 2026-02-13 18:03:07 | 1,064 | 4.335806 | 4.310217 | 4.077687 | 0.02559 | 0.23253 | 0.258119 | 0.258119 | -23.667644 | 5.326126 | 5.296845 | 4.32901 | -24.251818 | 0.00251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5256685041124936, -0.0015738117791112, -1.8115295013387893], [-0.7201579088280485, 4.468980872683705, -1.8088039276797805], [-0.0034238500242735, -0.007616779641762, 6.557202654907256]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5820209005183115, -0.0031084024625483504, -1.8332462027389878], [-0.7307452570149052, 4.525250896195807, -1.8307983295981667], [-0.0009491705259801381, -0.00521969302592625, 6.642088998829236]], "pbc": [true, true, tr... | 4.983994 | 5.326126 | [
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0.089... | 6 | 6 | 0.40827 | 1.411533 | 0.385864 | 1.31933 | mattergen | mattergen_base |
mtgn_3673589_Rb1Li1Mn1Se2 | Rb1 Li1 Mn1 Se2 | Rb2 Li2 Mn2 Se4 | I-4m2 | 119 | -0.00001 | 2026-02-13 19:19:15 | 1,064 | 2.522856 | 2.521965 | 2.43274 | 0.00089 | 0.089225 | 0.090116 | 0.090116 | -23.727986 | 0.03607 | 0.036182 | 0.050231 | -23.915207 | 0.00259 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.089079843432895, -0.0029525269243834, -1.169044471769384], [-0.3309493382216223, 4.077405868587129, -1.1691171232226276], [-0.0102939202310401, -0.0080104665305532, 7.715121172607198]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.109484149545068, -0.002269642028288255, -1.17520882180525], [-0.33187498576132385, 4.098749906254032, -1.175178934047409], [0.00012211852694198877, 0.003480793495216646, 7.792391549399255]], "pbc": [true, true, true],... | 0.040828 | 0.050231 | [
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0.037120806... | 6 | 6 | 0.579904 | 0.155744 | 0.574473 | 0.159072 | mattergen | mattergen_base |
mtgn_4025296_Lu2TlCo | Lu2 Tl1 Co1 | Lu2 Tl1 Co1 | P4/mmm | 123 | -0.002133 | 2026-02-13 19:15:51 | 1,064 | 3.843824 | 3.844399 | 4.800236 | 0.000575 | 0.955837 | 0.956412 | 0.956412 | -19.265732 | 2.430717 | 2.430289 | 3.455715 | -19.701275 | 0.005554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2331165385760023, -0.0002780732875018, 1.33286361117e-05], [0.0004184383843817, 3.233052536543164, -0.0003376352126072], [0.0005554482645779, 0.0004089638405012, 8.019656929790509]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3348350088250367, -0.0003843039462983349, -2.815704803440255e-05], [0.00033420014004034335, 3.3346674736087127, -0.00017730986431685098], [0.0004606258449460943, 0.0007678770341930912, 7.887153776431105]], "pbc": [tru... | 2.77224 | 3.455715 | [
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mtgn_1294354_Li1Sb1Pd1Pt1 | Li1 Sb1 Pd1 Pt1 | Li4 Sb4 Pd4 Pt4 | F-43m | 216 | -0 | 2026-02-13 19:11:13 | 1,064 | 2.755571 | 2.772344 | 2.800431 | 0.016773 | 0.028087 | 0.04486 | 0.04486 | -19.500666 | 1.710898 | 1.675766 | 1.647336 | -19.584919 | 0.000211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.850050069565207, -0.0010434887514753, 2.2249813513798435], [1.2812617743326815, 3.6308740941456237, 2.225969473866784], [-0.0009371689531327, -0.0001346245560328, 4.4491000186597285]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9086737827616838, -0.00013934152124254947, 2.258507372099827], [1.301892231702274, 3.685630061211465, 2.259071701156264], [-0.000315944313163195, -0.0002245411484216593, 4.515039262812479]], "pbc": [true, true, true],... | 1.678 | 1.710898 | [
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0.0460339... | 6 | 6 | 1.370404 | 1.995859 | 1.234117 | 1.952919 | mattergen | mattergen_base |
mtgn_4176755_ScAg | Sc2 Ag2 | Sc1 Ag1 | Pm-3m | 221 | -0.000003 | 2026-02-13 19:41:52 | 1,064 | 1.876885 | 1.859791 | 2.087381 | 0.017094 | 0.227591 | 0.210496 | 0.227591 | -18.932562 | 2.710608 | 2.785071 | 2.210353 | -19.458139 | 0.000116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.160687530151858, 0.0072906159364669, 2.416885636041027], [1.387592945684589, 3.9263092191116193, 2.406183793932911], [0.004733782270191, 0.0062694122920492, 4.811454421503175]], "pbc": [true, true, true], "a": 4.81172... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.216091060232452, 0.0019442293289431058, 2.440597992539271], [1.4017188913380136, 3.977879487030453, 2.428441945879256], [-0.00085803905883647, 0.0007232671764875349, 4.868400092931916]], "pbc": [true, true, true], "a"... | 2.568678 | 2.785071 | [
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mtgn_3401522_Cs1Li1Mn1Se2 | Cs1 Li1 Mn1 Se2 | Cs2 Li2 Mn2 Se4 | I-4m2 | 119 | -0.000002 | 2026-02-13 19:29:18 | 1,064 | 2.491858 | 2.490332 | 2.377492 | 0.001526 | 0.11284 | 0.114366 | 0.114366 | -23.740641 | 0.02137 | 0.021343 | 0.019243 | -23.894062 | 0.004024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.152063031892642, -0.000748489260337, -1.172804959569177], [-0.3297908537520211, 4.140331491583872, -1.1701125914211534], [0.0053136759650912, 0.0033892559044209, 7.969263224196142]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1667094060675165, -0.0006558241104996379, -1.176916547390932], [-0.3307606769602237, 4.153392222164843, -1.1738651593431266], [0.009639161927512095, 0.008723615862225167, 8.012442756675652]], "pbc": [true, true, true]... | 0.020652 | 0.02137 | [
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0.01637... | 6 | 6 | 0.414851 | 0.121476 | 0.422288 | 0.124627 | mattergen | mattergen_base |
mtgn_6226828_ | Mg2 Sc2 Cd2 | Mg2 Sc2 Cd2 | P6_3/mmc | 194 | -0.002008 | 2026-02-13 19:33:52 | 1,064 | 3.890651 | 3.891351 | 3.321828 | 0.0007 | 0.569523 | 0.568823 | 0.569523 | -18.111535 | 3.025304 | 3.022832 | 4.015575 | -18.920242 | 0.000225 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9358479575434115, 0.0037702427859505, -0.0036330311339759], [-2.47008202985213, 4.273882062171546, -0.0021551973622229], [0.0022976846980947, 0.0028824965103796, 5.998950910777119]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.012396009723608, 0.003592703876672361, -0.0039734091675616805], [-2.5085941711081348, 4.340537534720647, -0.0023451134975305426], [0.0019970846971006546, 0.002519389619003558, 6.1036217589138255]], "pbc": [true, true,... | 3.35457 | 4.015575 | [
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mtgn_3559874_Rb2Ca2Sb2 | Rb2 Ca2 Sb2 | Rb2 Ca2 Sb2 | P4/nmm | 129 | -0.000029 | 2026-02-13 19:42:40 | 1,064 | 2.8453 | 2.845423 | 2.830526 | 0.000123 | 0.014897 | 0.014774 | 0.014897 | -18.846074 | 0.037834 | 0.037833 | 0.040982 | -18.995113 | 0.0127 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.368247561933946, 5.27863177275e-05, -0.0008768889932874], [-0.0001373290764963, 5.368049791279738, 0.0004563503220243], [0.0024115133052048, 5.99091338427e-05, 8.50848229740106]], "pbc": [true, true, true], "a": 5.368... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.487735469890314, 8.362354863556587e-05, -0.00179696558652449], [-0.00011065638024586932, 5.487690647303443, 0.000441781871006628], [0.000958914552849362, 4.6923076204801114e-05, 8.50671088220257]], "pbc": [true, true,... | 0.038883 | 0.040982 | [
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mtgn_2857253_La1Mg2P2 | La1 Mg2 P2 | La1 Mg2 P2 | P-3m1 | 164 | -0.000008 | 2026-02-13 19:46:43 | 1,064 | 3.241143 | 3.241842 | 3.903354 | 0.000699 | 0.661512 | 0.662211 | 0.662211 | -23.631607 | 0.376704 | 0.376746 | 1.571136 | -23.866829 | 0.001314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.214754978378861, -0.0042774301758096, 0.0012743790266942], [-2.1031740933229557, 3.652279539212942, 0.0009513814447962], [-0.0020946161511805, -0.0029262577327283, 7.0361544924086]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.271053352177018, -0.005217955731409933, 0.0018560471894179245], [-2.132032793740971, 3.7006524946149404, 0.00045539688132255194], [-0.0011795027606150232, -0.0034013782682388045, 7.129399048985488]], "pbc": [true, tru... | 0.774862 | 1.571136 | [
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0.072079167... | 6 | 6 | 0.321226 | 0.236961 | 0.355362 | 0.255629 | mattergen | mattergen_base |
mtgn_5862288_LiF | Li2 F2 | Li4 F4 | Fm-3m | 225 | -0 | 2026-02-13 19:50:44 | 1,064 | 1.434991 | 1.434991 | 1.435026 | 0 | 0.000035 | 0.000035 | 0.000035 | -19.226199 | 0.000383 | 0.000383 | 0.000383 | -19.443554 | 0.000058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7079739141816535, -0.0010302196753605, -0.8152936205962864], [1.2327065606162821, 2.4116399564243767, -0.8153276899926235], [-0.0026067697442825, -0.0014388011448623, 4.899518669318052]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.755025142529118, -0.0007817240279180335, -0.8292025622371585], [1.2543443696023704, 2.452783767095362, -0.8292953207022553], [-0.0017380666106600366, -0.0010226295884433261, 4.986140280541339]], "pbc": [true, true, tr... | 0.000383 | 0.000383 | [
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mtgn_6200880_ | Rb1 Bi2 Pt2 | Rb2 Bi4 Pt4 | C2/m | 12 | -0.000064 | 2026-02-14 12:37:39 | 1,064 | 3.499922 | 4.359658 | 3.643244 | 0.859736 | 0.716415 | 0.143322 | 0.859736 | -22.428465 | 2.817349 | 2.679705 | 1.8102 | -22.398647 | 0.042584 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319077610266976, 0.0070575634980313, -1.590242815396106], [-0.5785570335356146, 4.8123211053878, -1.5807786758671414], [0.0038520045536617, 0.0926571440724403, 6.760479489081695]], "pbc": [true, true, true], "a": 4.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.492609603812338, 0.005763703855251175, -1.6424188074419275], [-0.5616525373188923, 4.780739234995395, -1.5204121498250622], [0.06833245401345929, 0.3118703307820232, 7.1594124640193355]], "pbc": [true, true, true], "a... | 2.435751 | 2.817349 | [
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0.031970516... | 6 | 6 | 2.186687 | 1.256965 | 2.385893 | 1.079947 | mattergen | mattergen_base |
mtgn_4156313_GaHBr | Ga2 H2 Br2 | Ga4 H4 Br4 | C2/m | 12 | -0.002598 | 2026-02-13 22:34:02 | 1,064 | 2.239208 | 3.478499 | 2.066584 | 1.239291 | 1.411915 | 0.172624 | 1.411915 | -18.209983 | 0.007235 | 4.242836 | 0.548514 | -18.516396 | 0.0312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.839026065017868, -0.0001458850384018, -0.0051764435584861], [-0.0335750220648616, 4.490027699812951, -1.23524968231655], [0.0295494410800076, -0.0579636514047958, 8.474290142134171]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.884109927353454, -0.0007870043465152789, -0.008769729434124003], [-0.03349813545846575, 4.356884204147722, -1.1813218518033834], [0.02309543436229109, 0.23077316550884103, 9.152174433277589]], "pbc": [true, true, true... | 1.599528 | 4.242836 | [
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-0.03... | 6 | 6 | 0.185067 | 0.164437 | 0.181668 | 0.169609 | mattergen | mattergen_base |
mtgn_6108507_ | Ba1 Sn1 Pd2 | Ba3 Sn3 Pd6 | R-3m | 166 | -0.000022 | 2026-02-13 21:52:09 | 1,064 | 2.507325 | 2.081163 | 4.041588 | 0.426162 | 1.960425 | 1.534263 | 1.960425 | -18.868572 | 1.75436 | 1.685716 | 3.046364 | -19.103115 | 0.009689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.282478916361761, -0.0127079980951159, 1.7093891857646604], [1.7859430547581598, 3.893483770295363, 1.707432832069062], [0.0146059719575362, 0.0112099225801015, 6.173833691461194]], "pbc": [true, true, true], "a": 4.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364844308064718, 0.0018586494069681419, 1.7418022572196252], [1.833408842170808, 3.9616538689680243, 1.7406395171167397], [0.052831874512700536, 0.03694255293028745, 6.19595769765037]], "pbc": [true, true, true], "a":... | 2.162147 | 3.046364 | [
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-0.008519... | 6 | 6 | 0.310965 | 1.055204 | 0.293695 | 0.996481 | mattergen | mattergen_base |
mtgn_6118847_ | Ce1 Al3 Cu1 | Ce2 Al6 Cu2 | I4mm | 107 | -0.000005 | 2026-02-13 22:36:53 | 1,064 | 4.527881 | 4.539327 | 4.96314 | 0.011446 | 0.423813 | 0.435259 | 0.435259 | -22.941231 | 3.590432 | 3.646202 | 3.498723 | -23.359493 | 0.005782 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.922043752184848, 0.0017936781137803, -1.4673163868868648], [-0.5464321074327891, 3.8835949211869485, -1.4679758028093406], [0.0069224319556096, 0.008467476619782, 6.0061406099360894]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.990185842061495, -0.0001672705138622414, -1.4918196528054308], [-0.5577803307655737, 3.9501616374001705, -1.4921757609405122], [-0.024424909974710928, -0.02713700360020672, 6.0222633326682224]], "pbc": [true, true, tr... | 3.578452 | 3.646202 | [
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0.05470... | 6 | 6 | 0.229854 | 1.273926 | 0.241048 | 1.233144 | mattergen | mattergen_base |
mtgn_6098018_ | Na1 Ge2 Pd2 | Na2 Ge4 Pd4 | C2/m | 12 | -0.000002 | 2026-02-13 23:26:03 | 1,064 | 3.400088 | 3.544042 | 4.158746 | 0.143954 | 0.614704 | 0.758658 | 0.758658 | -22.886353 | 3.259724 | 3.04068 | 4.352502 | -23.047533 | 0.011299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.917880426313262, 0.0222528108016998, -1.6196392060300455], [-0.604458394092192, 3.8726898953142332, -1.617077172969671], [0.0502674001001167, 0.0557964773954223, 6.001762934238107]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0430506580323, 0.0004088434810763281, -1.616883377562093], [-0.6462569561259497, 3.9919978716619586, -1.6148387829229036], [0.024425090806486305, 0.024568886393087606, 5.926280457576055]], "pbc": [true, true, true], "... | 3.550969 | 4.352502 | [
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-0.00908821... | 6 | 6 | 0.322802 | 0.555037 | 0.33468 | 0.547291 | mattergen | mattergen_base |
mtgn_3069329_Sc2Tl2 | Sc2 Tl2 | Sc1 Tl1 | P4/mmm | 123 | -0.000002 | 2026-02-14 11:48:11 | 1,064 | 3.88689 | 3.828877 | 3.753358 | 0.058013 | 0.075519 | 0.133532 | 0.133532 | -17.747013 | 3.061162 | 3.051065 | 2.18936 | -18.428133 | 0.000057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1668287745218855, 0.0452243648566959, -2.0359830947573636], [-0.9308693917283627, 4.0579092142017315, -2.043103480094417], [-0.0387165546375418, -0.038485455228648, 5.308499161938964]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.308755152929857, 0.00047983403866189086, -2.079427351093533], [-1.0078008839239123, 4.184840903540538, -2.0872455767222644], [-0.07563012678801194, -0.08576604599716034, 5.347002352199807]], "pbc": [true, true, true],... | 2.767195 | 3.061162 | [
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-0.00752... | 6 | 6 | 0.801515 | 1.871006 | 0.605916 | 1.608995 | mattergen | mattergen_base |
mtgn_6156236_ | Ba1 Al1 Pd2 | Ba3 Al3 Pd6 | R-3m | 166 | -0.000003 | 2026-02-14 00:08:17 | 1,064 | 2.942636 | 2.740625 | 3.57002 | 0.202012 | 0.829396 | 0.627384 | 0.829396 | -18.846163 | 3.809305 | 3.91491 | 3.36316 | -18.901419 | 0.023127 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.038579540986861, 0.0047224449269709, 1.5401277040176942], [1.7282622140428896, 3.6508126779963783, 1.5392191206133417], [-0.0857908513868467, -0.0533920631385692, 6.278363488820614]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.165366228000607, 0.00047207743261998237, 1.5908429510788524], [1.7786689678962342, 3.7663934857589245, 1.589566421714082], [0.0005127834304264077, 0.0006939222298314416, 6.252428904064995]], "pbc": [true, true, true],... | 3.695792 | 3.91491 | [
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0.003189982... | 6 | 6 | 0.202728 | 1.277675 | 0.196155 | 1.29804 | mattergen | mattergen_base |
mtgn_6153552_ | Ca2 Zn2 Sn2 | Ca2 Zn2 Sn2 | P6_3mc | 186 | -0.000005 | 2026-02-14 11:50:45 | 1,064 | 7.196015 | 7.195884 | 6.206115 | 0.00013 | 0.989769 | 0.989899 | 0.989899 | -16.763058 | 0.827361 | 0.826952 | 2.360035 | -17.591415 | 0.000482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.65363793378577, -0.0015525223351886, -0.0009676983147216], [-2.325645432172926, 4.031290168336958, -0.0012820877411148], [0.001505403788432, 0.0030790293649778, 7.463937332172713]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6931128619356715, -0.0017533833942535938, -0.0005770693433066122], [-2.345535716118323, 4.064930945058409, -0.0007270149194209349], [0.0021852219561863903, 0.004579066420327669, 7.637298239519624]], "pbc": [true, true... | 1.338116 | 2.360035 | [
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0.056875... | 6 | 6 | 0.439185 | 1.765697 | 0.415344 | 1.76633 | mattergen | mattergen_base |
mtgn_4007176_Ba2HgRhN | Ba2 Hg1 Rh1 N1 | Ba2 Hg1 Rh1 N1 | Pmmm | 47 | -0.008871 | 2026-02-14 11:56:44 | 1,064 | 3.583781 | 5.644747 | 4.239952 | 2.060966 | 1.404795 | 0.656171 | 2.060966 | -22.243148 | 0.939566 | 4.251395 | 2.434438 | -22.46117 | 0.015671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175446678811223, 0.0001799488752065, 0.0004195803172257], [-0.0005115400404746, 3.8454168474321517, 0.0003773823573733], [-0.0008925774966399, -0.0022025327820595, 8.135451197750509]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.194724826907054, 0.0002986546399202598, 0.0002936120536204705], [-0.000407486194554625, 3.873860728036044, 0.0008615127298924732], [-0.0011781923026627735, -0.0012648671580146797, 8.56306894596315]], "pbc": [true, tru... | 2.5418 | 4.251395 | [
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0.0068594... | [
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0.013... | 6 | 6 | 0.677137 | 1.619154 | 0.743104 | 1.617177 | mattergen | mattergen_base |
mtgn_3643850_Na2In2Sn2 | Na2 In2 Sn2 | Na2 In2 Sn2 | P6_3mc | 186 | -0.000009 | 2026-02-14 13:41:59 | 1,064 | 5.829467 | 5.827549 | 4.315744 | 0.001918 | 1.511805 | 1.513723 | 1.513723 | -16.49978 | 1.987986 | 2.001631 | 2.516773 | -17.191854 | 0.005407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.89504881493959, -0.0003776598348885, 0.0009265298911645], [-2.4454271872364797, 4.244609324558946, -0.0002061075659096], [-0.0003865680750891, 0.0009724305004476, 7.829945189689627]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.956781888755153, -0.00048509685621847586, 0.0003744742075671295], [-2.476355793466773, 4.302034116463115, -0.00028090412036056944], [-0.0012773145526288041, 0.0003397811621370221, 7.82893908049354]], "pbc": [true, tru... | 2.168797 | 2.516773 | [
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-0.011... | 1 | 1 | 0.888775 | 1.525304 | 0.867368 | 1.506768 | mattergen | mattergen_base |
mtgn_3332980_La1Si1Au3 | La1 Si1 Au3 | La2 Si2 Au6 | I4mm | 107 | -0.000011 | 2026-02-13 22:48:43 | 1,064 | 6.182925 | 5.667685 | 4.699972 | 0.51524 | 0.967713 | 1.482953 | 1.482953 | -23.14512 | 3.150184 | 4.254991 | 2.927581 | -23.393436 | 0.011923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.158413573770413, 0.0038813770964993, 1.701548358175545], [0.6575407472173118, 4.149446467153504, 4.35116436843963], [-0.0333603610373303, 0.0592230071943838, 6.048024683072647]], "pbc": [true, true, true], "a": 4.4930... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.221728800010243, 0.0009014583258083377, 1.7208006150490411], [0.6843963148365312, 4.190290595926694, 4.352043617153628], [-0.018893909295976626, 0.025041338898882912, 6.080005512800534]], "pbc": [true, true, true], "a... | 3.444252 | 4.254991 | [
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0.01568562... | [
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0.016756358... | 6 | 6 | 0.219234 | 1.848034 | 0.215628 | 1.952461 | mattergen | mattergen_base |
mtgn_6142482_ | Ce1 In1 Sb2 | Ce1 In1 Sb2 | P4/mmm | 123 | -0.000001 | 2026-02-13 21:17:37 | 1,064 | 4.686384 | 6.321982 | 6.32464 | 1.635599 | 0.002658 | 1.638257 | 1.638257 | -19.097493 | 5.221532 | 4.679173 | 4.675626 | -19.265366 | 0.000223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.303807598930077, 0.0001412466445338, -0.0002382214891795], [-0.0004133035518681, 4.876533837386999, -0.0002514634639296], [0.0006450761071882, -0.0001565586011607, 4.877423407099878]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.368228693029268, 0.00025039323586969266, -0.0004124580308504201], [-0.0002974709293653276, 4.930124074683707, -8.942863106480933e-05], [0.0004607028603998999, 6.646909307034104e-06, 4.932232043295667]], "pbc": [true, ... | 4.858777 | 5.221532 | [
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0.0393842000... | [
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0.048102492842... | 6 | 6 | 0.12884 | 1.90616 | 0.153369 | 1.997952 | mattergen | mattergen_base |
mtgn_3690283_Ce1In1Bi2 | Ce1 In1 Bi2 | Ce1 In1 Bi2 | P4/mmm | 123 | -0.000007 | 2026-02-14 13:08:24 | 1,064 | 4.393744 | 5.728656 | 5.79911 | 1.334912 | 0.070454 | 1.405366 | 1.405366 | -18.094237 | 3.397762 | 3.685105 | 3.606131 | -18.29945 | 0.000538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4363117922297945, -0.0012847926273779, -0.00013121863976], [0.0018518680055935, 5.010528193340367, 0.0024133581752395], [0.0001557827894074, -0.0023497394690788, 5.010817260659705]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.571475606940042, -0.002184369622023945, -7.206933170541379e-05], [0.0009068010155921154, 5.046033571887708, 0.002570128119176884], [0.0002248320257840485, -0.0022265812839229312, 5.046095290006909]], "pbc": [true, tru... | 3.562999 | 3.685105 | [
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0.024322451... | 6 | 6 | 0.145259 | 2.565331 | 0.12356 | 2.461261 | mattergen | mattergen_base |
mtgn_6072691_ | Ba1 Sr1 Ge1 Ir1 | Ba3 Sr3 Ge3 Ir3 | R3m | 160 | -0.000038 | 2026-02-13 22:50:42 | 1,064 | 2.71906 | 2.677326 | 2.274755 | 0.041733 | 0.402571 | 0.444305 | 0.444305 | -18.720683 | 2.758674 | 2.799192 | 1.735572 | -19.0273 | 0.010654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.207484286787994, -0.0039792322728386, 1.0565574317457516], [1.9734843432706806, 3.715184207674081, 1.0584317029358183], [0.0339344206570245, 0.0142342125229418, 8.805936084428815]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2692105042660495, -0.003499828268592053, 1.0712489042298208], [2.002887364955386, 3.769257061709593, 1.0732424970242518], [0.09363156924910411, 0.05034654849495386, 8.69269497330545]], "pbc": [true, true, true], "a": ... | 2.431146 | 2.799192 | [
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mtgn_6140532_ | Li1 Ga1 Pd2 | Li4 Ga4 Pd8 | Fm-3m | 225 | -0.000001 | 2026-02-14 13:48:50 | 1,064 | 0.862279 | 0.862376 | 0.862495 | 0.000097 | 0.000119 | 0.000216 | 0.000216 | -17.990404 | 4.970143 | 4.98628 | 4.99997 | -18.122515 | 0.000084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.654473612620197, -6.27270289887e-05, 2.1091027396896083], [1.2183263412220064, 3.444662206511946, 2.109158048380914], [-9.05235624323e-05, -0.0001995110347334, 4.218327474039846]], "pbc": [true, true, true], "a": 4.21... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7197982931492364, 7.425850987329947e-05, 2.1473467650833062], [1.240173651113607, 3.506368204209609, 2.1475083806238056], [-2.2794818088220047e-05, -2.5069432221189246e-05, 4.2946975599255275]], "pbc": [true, true, tr... | 4.985465 | 4.99997 | [
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-0.0182158... | 6 | 6 | 0.46607 | 1.259989 | 0.472432 | 1.213074 | mattergen | mattergen_base |
mtgn_6243814_ | Sr1 Cu2 P2 | Sr2 Cu4 P4 | I4/mmm | 139 | -0.000038 | 2026-02-13 21:43:44 | 1,064 | 3.242253 | 3.536518 | 4.770185 | 0.294265 | 1.233666 | 1.527931 | 1.527931 | -22.58497 | 0.814927 | 0.776442 | 1.149505 | -23.494345 | 0.000518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8137884725089872, 0.0008120589180502, -1.480174178872708], [-0.5760761552287956, 3.7700268989521732, -1.4803883726876126], [2.65585842e-06, 0.0002275648026959, 5.659095737937108]], "pbc": [true, true, true], "a": 4.09... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.877157815672601, 0.0009921958330985704, -1.5034003503300348], [-0.5854802116083422, 3.8323702636316472, -1.5036096085419344], [-0.010509802891260486, -0.012001641709203646, 5.720794917941585]], "pbc": [true, true, tru... | 0.913624 | 1.149505 | [
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0.... | 6 | 6 | 0.120238 | 0.327983 | 0.112678 | 0.284585 | mattergen | mattergen_base |
mtgn_3182802_Cu3Pt1 | Cu3 Pt1 | Cu6 Pt2 | I4/mmm | 139 | -0 | 2026-02-14 00:05:52 | 1,064 | 5.527885 | 5.476371 | 4.556902 | 0.051514 | 0.919469 | 0.970983 | 0.970983 | -17.704453 | 2.90622 | 2.859202 | 2.740831 | -18.897696 | 0.000092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3799645587313893, 0.0020921169026594, -1.550639874313615], [-0.7128680821803661, 3.3040849725760393, -1.550464239133844], [-0.0063214189905616, -0.0080186495408728, 4.432650218686429]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3941146636938786, 0.000872308664139783, -1.5596896769687674], [-0.7172681494021853, 3.3183322320144737, -1.5599795771605498], [0.027868900847995013, 0.0337286992479383, 4.53323204385195]], "pbc": [true, true, true], "... | 2.835418 | 2.90622 | [
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-0.03634... | 6 | 6 | 1.645462 | 6.497744 | 1.686124 | 6.538167 | mattergen | mattergen_base |
mtgn_6212496_ | Pr1 Al3 Au1 | Pr2 Al6 Au2 | I4mm | 107 | -0.000011 | 2026-02-14 12:44:12 | 1,064 | 5.291318 | 5.300243 | 4.38913 | 0.008925 | 0.911112 | 0.902188 | 0.911112 | -23.999632 | 3.648184 | 3.667502 | 3.365496 | -22.413025 | 0.015179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.00202272163451, 0.005684451493714, -1.484757570877696], [-0.5422594652254747, 3.9649310329531455, -1.483297495657679], [0.0243446104323684, 0.0266620928038879, 6.237988767570718]], "pbc": [true, true, true], "a": 4.26... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.106672993929701, 0.0007159649660765457, -1.518510710590335], [-0.5617910828736112, 4.07011400492342, -1.5177638499844008], [-0.023471028017238927, -0.029366074695152393, 6.249172594764792]], "pbc": [true, true, true],... | 3.560394 | 3.667502 | [
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0.0995091... | 6 | 6 | 0.145806 | 1.147552 | 0.159833 | 1.286918 | mattergen | mattergen_base |
mtgn_4077324_MnAu3 | Mn1 Au3 | Mn2 Au6 | I4/mmm | 139 | -0.000004 | 2026-02-13 20:45:16 | 1,064 | 3.647954 | 3.796708 | 3.957302 | 0.148754 | 0.160594 | 0.309348 | 0.309348 | -18.89373 | 2.107716 | 2.063248 | 1.644062 | -19.297525 | 0.000352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7419477872266187, -0.0142225033005123, -1.663068566976055], [-0.7656398074888425, 3.6637015635979573, -1.6642215093741264], [-0.0409697742758744, -0.05042625663336, 4.8763881230666515]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7548977329909046, -0.00011081604287453829, -1.682851537299954], [-0.7543350509120141, 3.6787979455763433, -1.6838426021649324], [-0.00026100421646672, -0.00025939416686606657, 5.026352835410345]], "pbc": [true, true, ... | 1.938342 | 2.107716 | [
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0.0489977382843... | 6 | 6 | 0.527224 | 0.428418 | 0.506134 | 0.447396 | mattergen | mattergen_base |
mtgn_5575732_LuCu | Lu2 Cu2 | Lu1 Cu1 | Pm-3m | 221 | -0.000004 | 2026-02-14 12:03:32 | 1,064 | 3.314806 | 3.297866 | 3.438452 | 0.01694 | 0.140586 | 0.123645 | 0.140586 | -17.548059 | 4.326527 | 4.542149 | 3.412015 | -18.439701 | 0.000032 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.101196206329895, 0.0035297315727854, 2.3763135506897073], [1.3684311902157855, 3.86661346205555, 2.3755796311707735], [0.0026393804342784, 0.0022879577096612, 4.739324655219489]], "pbc": [true, true, true], "a": 4.739... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146198430268178, -4.617280152609043e-07, 2.3975165552240925], [1.380236418853653, 3.910776660146439, 2.3965072726823915], [-0.0008221404619085871, -0.00048384663177318337, 4.787637274581782]], "pbc": [true, true, true... | 4.093564 | 4.542149 | [
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mtgn_6208353_ | Nd1 Al2 Ge2 | Nd1 Al2 Ge2 | P-3m1 | 164 | -0.000005 | 2026-02-13 21:57:21 | 1,064 | 4.378165 | 4.519502 | 4.82816 | 0.141337 | 0.308657 | 0.449995 | 0.449995 | -26.416558 | 1.640345 | 1.825267 | 1.177933 | -23.548946 | 0.013106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251981226457096, -0.0041385796303139, 0.0007260868233716], [-2.124724681717102, 3.6931430301766355, -0.007141046210627], [-0.0028981603270191, -0.0144068218265423, 6.893944910609861]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.324932760002292, -0.0038491499264932403, 0.00026898685693951363], [-2.160876952982655, 3.747079697139473, 0.0015550291650687181], [-0.003618466042894186, 0.0010991606259295188, 6.811938559120536]], "pbc": [true, true,... | 1.547848 | 1.825267 | [
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0.092381... | 6 | 6 | 0.288777 | 1.002496 | 0.289521 | 1.004585 | mattergen | mattergen_base |
mtgn_2932671_Zn1Cu1Pt2 | Zn1 Cu1 Pt2 | Zn1 Cu1 Pt2 | P4/mmm | 123 | -0.000003 | 2026-02-13 22:44:04 | 1,064 | 4.223814 | 4.298947 | 4.225745 | 0.075133 | 0.073202 | 0.001931 | 0.075133 | -18.390491 | 2.956096 | 3.372291 | 2.933329 | -18.965965 | 0.000055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9172460373895013, -0.0013656811625492, 0.001780855525104], [0.0009882094541037, 3.5734442459410287, 0.0011691587770042], [-0.0018299379650133, -0.0011334928331834, 3.9179831194045653]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.057447959014402, -0.0014167989466548107, 0.0015020808815019455], [0.000943672941690288, 3.4533468757071635, 0.0009381275687749523], [-0.002237164484873987, -0.0014097723877645265, 4.056351387831963]], "pbc": [true, tr... | 3.087239 | 3.372291 | [
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0.0721... | 6 | 6 | 2.74462 | 5.747049 | 2.85919 | 5.884582 | mattergen | mattergen_base |
mtgn_6119541_ | Sc2 Al1 Zn1 | Sc2 Al1 Zn1 | P4/mmm | 123 | -0.000005 | 2026-02-13 20:33:59 | 1,064 | 5.910011 | 5.905474 | 5.936892 | 0.004537 | 0.031418 | 0.026881 | 0.031418 | -18.941693 | 2.276121 | 2.277438 | 1.927195 | -19.385298 | 0.001406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3148415655219576, 0.0009928162211067, -0.000398971545026], [-0.0009934846454981, 3.31380491260323, -0.0002275849500017], [0.0008499074511383, 0.000710791246379, 6.649949779281646]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3474130982634898, 0.0010865075748726215, -0.00036289490134732593], [-0.000919982037447528, 3.3486220339561985, -0.0002660825395273296], [0.0009520517581130428, 0.0006535988233836618, 6.823703392136001]], "pbc": [true,... | 2.160251 | 2.277438 | [
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0.0117... | 6 | 6 | 0.315528 | 1.887078 | 0.32001 | 1.840131 | mattergen | mattergen_base |
mtgn_3276037_La1Cu1Sb1H1 | La1 Cu1 Sb1 H1 | La1 Cu1 Sb1 H1 | P3m1 | 156 | -0.000077 | 2026-02-13 20:32:37 | 1,064 | 5.698027 | 5.335455 | 5.337452 | 0.362572 | 0.001997 | 0.360575 | 0.362572 | -19.163656 | 1.209138 | 0.75152 | 0.752925 | -19.438061 | 0.020175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448752406794848, -0.0067025517989412, 0.0074030994104982], [0.0086428132890944, 3.789734720860273, -2.186991817379007], [-0.0070471456692879, -0.0010719572459563, 4.375359712961635]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5010557470465695, -0.005770726982329086, 0.009191321274393741], [0.008758152767792212, 3.8268123088620944, -2.2092688513896843], [-0.005461448054832497, 0.0016860988531312634, 4.424733529251215]], "pbc": [true, true, ... | 0.904527 | 1.209138 | [
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-0.040... | 6 | 6 | 0.18185 | 0.456814 | 0.165772 | 0.462011 | mattergen | mattergen_base |
mtgn_3258009_Mg2Br4 | Mg2 Br4 | Mg1 Br2 | P-3m1 | 164 | -0.000018 | 2026-02-13 21:17:58 | 1,064 | 1.968783 | 1.968682 | 1.932487 | 0.000102 | 0.036195 | 0.036296 | 0.036296 | -18.569786 | 0.002743 | 0.002743 | 0.00251 | -18.665787 | 0.055888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8430604737696683, 0.0037036732025015, 0.0048541781976865], [-1.925032446238772, 3.3261581689882513, -0.0073485578885443], [0.0124203948923078, 0.0026088167015092, 12.667779382478296]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.888093427227615, 0.003979231268473751, 0.002991389632752894], [-1.947385782912412, 3.365162393320539, -0.006555103022766249], [0.0032585345399881852, 0.0051806074275050525, 14.42995248608728]], "pbc": [true, true, tru... | 0.002665 | 0.002743 | [
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0.020486... | 6 | 6 | 0.012573 | -0.016242 | 0.014979 | -0.01108 | mattergen | mattergen_base |
cd-251029-cf26618d816d4154a4cc03ac336b0f52 | Rb2 Li2 Te2 | Rb2 Li2 Te2 | P4/nmm | 129 | -0.000003 | 2026-02-13 22:34:34 | 1,064 | 2.316383 | 2.316556 | 2.298286 | 0.000173 | 0.018269 | 0.018097 | 0.018269 | -18.338185 | 0.011375 | 0.011396 | 0.010921 | -18.427431 | 0.006305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.920648937127735, 0.0003047461628348, 0.0051129568017529], [0.0006395154015988, 4.921136050172436, -0.0089725720075193], [-0.0018861390374071, 0.0040191835962286, 7.963153721828846]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.902314769382937,0.0,0.006508614932997151],[0.0003338041183435652,4.902106448786033,-0.01189838484850241],[0.0,0.0,8.23575725]],"pbc":[true,true,true],"a":4.90231909,"b":4.9021209,"c":8.23575725,"alpha":90.13906795,"beta":89.9... | 0.011231 | 0.011396 | [
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-0.00... | 1 | 1 | 0.237015 | 0.034994 | 0.204654 | 0.031147 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6173945_ | Li2 Ni1 N1 | Li2 Ni1 N1 | P-3m1 | 164 | -0.002915 | 2026-02-13 20:12:13 | 1,064 | 0.827136 | 2.921214 | 2.920809 | 2.094078 | 0.000405 | 2.093673 | 2.094078 | -19.07619 | 1.340953 | 0.276751 | 0.276447 | -19.406675 | 0.001215 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5110091917872324, 0.0004712818056581, 0.0026744890041279], [0.0007153728581895, 3.2093321620331463, -1.849966545033319], [-0.000368375351219, -0.001328426076581, 3.705958939252922]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.524209944133056, 0.0007202740820533993, 0.0032444317000731395], [0.0006634769011753031, 3.2680504836436732, -1.8836731972350764], [0.0001798514972874295, -0.0008705034362435159, 3.7743187939550906]], "pbc": [true, tru... | 0.631384 | 1.340953 | [
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0.014... | 6 | 6 | 0.572704 | 0.791907 | 0.579781 | 0.75643 | mattergen | mattergen_base |
mtgn_4144232_LiNdCuGe2 | Li1 Nd1 Cu1 Ge2 | Li2 Nd2 Cu2 Ge4 | I-4m2 | 119 | -0.000006 | 2026-02-14 01:33:00 | 1,064 | 4.625883 | 4.596144 | 4.484261 | 0.029739 | 0.111883 | 0.141622 | 0.141622 | -25.020606 | 2.918783 | 2.956761 | 3.417308 | -22.883165 | 0.005688 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8510936069448625, -0.0113474433856237, -1.4153794840528509], [-0.5287771012615194, 3.81422675503779, -1.4158287337968802], [0.0265396308981499, 0.0314814731012417, 6.017721239879755]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.906170547301421, -0.0016889859746340135, -1.4357074338478852], [-0.5265223072844273, 3.8699687954444832, -1.435942477904772], [-0.011616732235960839, -0.011849518269889545, 5.999252190845736]], "pbc": [true, true, tru... | 3.097617 | 3.417308 | [
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0.00231703... | 6 | 6 | 0.267876 | 1.830983 | 0.274265 | 1.842762 | mattergen | mattergen_base |
mtgn_6035021_ | Cu4 Pt1 | Cu8 Pt2 | I4/m | 87 | -0.000001 | 2026-02-13 23:35:37 | 1,064 | 3.600606 | 3.104771 | 3.422606 | 0.495836 | 0.317836 | 0.178 | 0.495836 | -21.383563 | 2.89143 | 2.802606 | 3.182253 | -23.010754 | 0.006722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.345932738177591, 0.0076815813286351, 1.5209603555357332], [1.6792182122355437, 4.075794684888442, 0.7685888516238982], [0.0118015186293372, 0.0035465093728149, 4.462256531254747]], "pbc": [true, true, true], "a": 3.67... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3938564328886063, -0.00031877400789407403, 1.533121971259415], [1.6946562872180222, 4.118160417077218, 0.772033561281162], [-0.0010781939561908802, 0.000557625594458081, 4.526618580466995]], "pbc": [true, true, true],... | 2.958763 | 3.182253 | [
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-0.05442050... | 6 | 6 | 1.558722 | 5.946221 | 1.560956 | 5.936135 | mattergen | mattergen_base |
mtgn_3171680_Ca1Cu2P2 | Ca1 Cu2 P2 | Ca2 Cu4 P4 | C2/m | 12 | -0.000003 | 2026-02-13 20:27:16 | 1,064 | 3.215017 | 3.552018 | 5.033149 | 0.337001 | 1.481131 | 1.818132 | 1.818132 | -22.951504 | 0.820509 | 0.718352 | 1.741892 | -23.872505 | 0.016055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6928917330374067, -0.010683141619704, -1.4279581335456273], [-0.5524139423942009, 3.6506821542207097, -1.4317779369675478], [0.0168064235960575, 0.0109117429086478, 5.64733661542792]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7568191849434953, 0.0005430732724891949, -1.4353779271889227], [-0.5487973332710566, 3.7162010878270646, -1.434366734069212], [0.006816183599897008, 0.006749297717984087, 5.64954629779577]], "pbc": [true, true, true],... | 1.093584 | 1.741892 | [
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0.05123... | 6 | 6 | 0.09546 | 0.657633 | 0.099578 | 0.585261 | mattergen | mattergen_base |
mtgn_4023025_MgAlPd2 | Mg1 Al1 Pd2 | Mg1 Al1 Pd2 | P4/mmm | 123 | -0.000005 | 2026-02-13 22:19:45 | 1,064 | 0.785301 | 0.781534 | 1.516304 | 0.003767 | 0.73477 | 0.731003 | 0.73477 | -18.967515 | 6.279634 | 6.199475 | 4.798643 | -19.038273 | 0.000791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.012366179294422, 0.0003219276733537, -0.0036742824584108], [-0.0003862807580387, 3.0113054603426717, -0.0052443431402921], [0.0078437242324526, 0.010490249277847, 6.533235465636989]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.043745746528501, 0.0002805266970290199, -0.004302720099234219], [-0.00043457036932761077, 3.040912154770265, -0.005970857110004154], [0.00671869191849607, 0.009245189214911543, 6.66469628700884]], "pbc": [true, true, ... | 5.759251 | 6.279634 | [
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0.01547533... | 6 | 6 | 0.0942 | 0.358866 | 0.06558 | 0.35652 | mattergen | mattergen_base |
mtgn_6226349_ | La1 Y1 Mg4 | La4 Y4 Mg16 | F-43m | 216 | -0.000001 | 2026-02-13 23:35:38 | 1,064 | 3.277622 | 3.277753 | 3.277247 | 0.00013 | 0.000506 | 0.000376 | 0.000506 | -17.978328 | 4.471488 | 4.472836 | 4.473237 | -18.325363 | 0.000845 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.234022723256356, -0.0091855413154761, 3.0373884099326065], [1.7391975626337053, 4.9309457810601165, 3.0457432164603624], [-0.0126163367729408, -0.0194553397471422, 6.051898188508051]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2962644654843425, -0.008352523305798196, 3.0743475960900803], [1.7604100103730602, 4.989103036348547, 3.0834184720130615], [-0.011949357084264369, -0.018349432845896595, 6.1241283808537785]], "pbc": [true, true, true]... | 4.47252 | 4.473237 | [
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-0.0776399... | 6 | 6 | 0.580146 | 2.381773 | 0.571869 | 2.315276 | mattergen | mattergen_base |
mtgn_6031011_ | Ba1 Ni1 Ge3 | Ba2 Ni2 Ge6 | I4mm | 107 | -0.000006 | 2026-02-13 22:08:41 | 1,064 | 3.389467 | 3.276065 | 4.474731 | 0.113402 | 1.198667 | 1.085264 | 1.198667 | -23.03873 | 3.624995 | 3.555882 | 2.443219 | -23.462652 | 0.003865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.134062550354415, 0.0060834975009898, -1.66015450549508], [-0.6478940733612878, 4.085785591605292, -1.6532342224733614], [-0.0070015232160777, -0.018172289041365, 6.002791176001808]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.183507670118668, -0.002296489459941656, -1.673026050613066], [-0.6637879516986334, 4.133539442965159, -1.6655366194118475], [-0.0036969704589622965, -0.013690657567661694, 6.057696490644809]], "pbc": [true, true, true... | 3.208032 | 3.624995 | [
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0.101079... | 6 | 6 | 1.096669 | 1.464846 | 1.038808 | 1.475891 | mattergen | mattergen_base |
mtgn_4125337_TaZn5 | Ta1 Zn5 | Ta2 Zn10 | Cmmm | 65 | -0.000002 | 2026-02-13 22:36:32 | 1,064 | 4.939009 | 4.513238 | 5.795108 | 0.425771 | 1.28187 | 0.856099 | 1.28187 | -17.264868 | 2.280134 | 0.943247 | 2.377074 | -18.379814 | 0.000881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.645371611036298, -0.0006205415610512, -1.2637436343780135], [0.0005415347766319, 3.9799717019620133, -0.000432349945569], [0.01721600275942, 0.0006429324066857, 5.953466133362166]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7583920708897236, -0.0004941753183969805, -1.3008345157773378], [0.0006729617611109587, 4.010312497085015, -0.0005265481695329449], [-0.02019614534443446, 0.0005197510293931784, 6.018761029540585]], "pbc": [true, true... | 1.866818 | 2.377074 | [
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-0.0165... | 6 | 6 | 0.457252 | 0.563845 | 0.487412 | 0.491028 | mattergen | mattergen_base |
mtgn_4064226_MgPt | Mg2 Pt2 | Mg1 Pt1 | P4/mmm | 123 | -0.000006 | 2026-02-14 01:24:20 | 1,064 | 3.429325 | 2.609846 | 2.610829 | 0.819479 | 0.000983 | 0.818496 | 0.819479 | -18.56713 | 0.07048 | 2.8704 | 2.88148 | -18.644369 | 0.000038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.614022451061743, 0.0012188717150737, 0.0026980185210931], [-0.0012617544650582, 4.098919853793303, 0.0005503500577418], [-0.0024661282275316, -0.0005746986439723, 4.099042065295269]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5853424751203855, 0.0014120650715440724, 0.0018874336724617048], [-0.001070929210245586, 4.218188456882351, 0.000468354678581978], [-0.0034554011889028477, -0.000689870954469901, 4.2183776150310255]], "pbc": [true, tr... | 1.940787 | 2.88148 | [
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0.0225650985... | 6 | 6 | 2.087755 | 1.647917 | 1.927525 | 1.654708 | mattergen | mattergen_base |
mtgn_6161625_ | Ti1 Hg1 Se2 | Ti3 Hg3 Se6 | R-3m | 166 | -0.000007 | 2026-02-14 11:53:13 | 1,064 | 5.260977 | 5.394441 | 4.049848 | 0.133464 | 1.344592 | 1.211129 | 1.344592 | -18.215579 | 4.120337 | 4.177115 | 1.264109 | -18.506306 | 0.047484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4543322434678165, 0.0005223846543413, 0.6505811257348636], [1.6660921355766949, 3.026686281609834, 0.6484902017394405], [0.0595744685301069, 0.0348095438107713, 9.198583144744388]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4903777327496472, 0.00016970270812225962, 0.6595382194805207], [1.6828532285335551, 3.058045700462252, 0.6590489856464975], [-0.13669119618499212, -0.07470358845577371, 10.368739613996494]], "pbc": [true, true, true],... | 3.187187 | 4.177115 | [
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0.0... | 6 | 6 | 1.439337 | 0.144515 | 1.572965 | 0.239786 | mattergen | mattergen_base |
cd-251023-d21d69e81c834a428c6aa927470104f2 | K2 Li2 Te2 | K2 Li2 Te2 | P4/nmm | 129 | -0.000007 | 2026-02-13 20:12:05 | 1,064 | 2.313182 | 2.313009 | 2.301327 | 0.000173 | 0.011682 | 0.011855 | 0.011855 | -18.661729 | 0.010505 | 0.010484 | 0.010212 | -18.774479 | 0.004719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.79102449338276, -0.0019539802213588, 0.0162273275965812], [0.0010617937509779, 4.791310328271849, 0.0021096695553019], [-0.0023383419040842, 0.0032505171474989, 7.717496593727251]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.824456253819814,0.0,0.018098200875335792],[0.0030440175189804033,4.823660857845093,0.00012718567485717083],[0.0,0.0,7.91120874]],"pbc":[true,true,true],"a":4.8244902,"b":4.82366182,"c":7.91120874,"alpha":89.99848928,"beta":89... | 0.0104 | 0.010505 | [
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0.0150... | 1 | 1 | 0.095476 | 0.031598 | 0.067219 | 0.023051 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_6127310_ | Ba1 Sr1 Ga4 | Ba1 Sr1 Ga4 | P6/mmm | 191 | -0.000071 | 2026-02-13 21:46:39 | 1,064 | 5.418414 | 5.410169 | 3.279324 | 0.008245 | 2.130845 | 2.13909 | 2.13909 | -18.010479 | 4.534491 | 4.53349 | 3.378501 | -18.585297 | 0.010057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.366870911123304, -0.0056499604304895, -0.0009405215966809], [-2.178942209411522, 3.7842041250759975, -0.0016725707307629], [0.0027138419873361, 0.0057018336983785, 9.993950974840741]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.412490503994373, -0.004115897209466626, -0.001143210747582219], [-2.200323942566615, 3.824124559521539, -0.0017643599143734078], [0.0022613761715296527, 0.0052378573352741585, 9.979941874366542]], "pbc": [true, true, ... | 4.148827 | 4.534491 | [
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-0.038395465... | 6 | 6 | 0.923319 | 1.537701 | 0.897289 | 1.487715 | mattergen | mattergen_base |
mtgn_4007987_TlAg3Se2 | Tl1 Ag3 Se2 | Tl2 Ag6 Se4 | C2/m | 12 | -0.000312 | 2026-02-13 20:35:40 | 1,064 | 4.359258 | 4.443171 | 4.193752 | 0.083913 | 0.249419 | 0.165506 | 0.249419 | -18.396464 | 0.660399 | 0.78776 | 0.444244 | -18.852978 | 0.027091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3430772268752165, 0.0032710580459098, -0.6109576100991609], [-1.6373427178436903, 4.023268468595429, 0.6137123805293387], [-0.0450595585845934, 0.0273901356406112, 8.230104560636974]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.349106018064562, 0.06411421159211915, -0.626930068352953], [-1.5834709977383374, 4.052040614173155, 0.6283518601787202], [-0.06663815358329472, 0.039067168439041566, 8.293471476786523]], "pbc": [true, true, true], "a"... | 0.630801 | 0.78776 | [
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0.034013... | 6 | 6 | 0.233596 | 0.363554 | 0.239621 | 0.384041 | mattergen | mattergen_base |
mtgn_6214100_ | Cs2 Na2 Se2 | Cs2 Na2 Se2 | P4/nmm | 129 | -0.000015 | 2026-02-14 01:07:43 | 1,064 | 2.169331 | 2.169424 | 2.191232 | 0.000092 | 0.021808 | 0.0219 | 0.0219 | -18.0085 | 0.009934 | 0.009934 | 0.009789 | -17.930561 | 0.006406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0263509585835235, -0.009281122862087, 0.011525419026709], [0.0107596428369107, 5.026941440457281, 0.0113345904516118], [-0.0161197502637932, -0.0185761381635285, 8.010246904265113]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9514783515862595, -0.013477872683956464, 0.008810438356200516], [0.006271853610415275, 4.953725458457808, 0.006820654683605865], [-0.021521010472514503, -0.02679203531338173, 8.505028503482226]], "pbc": [true, true, t... | 0.009885 | 0.009934 | [
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mtgn_2854080_Sc1Au3 | Sc1 Au3 | Sc2 Au6 | I4/mmm | 139 | -0.000001 | 2026-02-14 01:28:36 | 1,064 | 3.275078 | 3.157466 | 3.169904 | 0.117611 | 0.012438 | 0.105173 | 0.117611 | -18.266222 | 3.632662 | 3.500085 | 3.19609 | -18.642542 | 0.000173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.801713889914953, 0.0157092704050948, -1.8563483849471027], [-0.8802195071447437, 3.696788772419784, -1.858327996743824], [0.0341775270240561, 0.0465581480933258, 4.9428157601215466]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.854771217268973, -0.00026898389636327737, -1.8700406384647381], [-0.908584531600472, 3.7462690240142735, -1.8727287700578648], [0.07176202504835058, 0.09354191336592167, 5.056042431076678]], "pbc": [true, true, true],... | 3.442946 | 3.632662 | [
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0.06689341447... | 6 | 6 | 0.334062 | 1.188414 | 0.309728 | 1.197283 | mattergen | mattergen_base |
mtgn_1049092_Na1Cr1Te2 | Na1 Cr1 Te2 | Na1 Cr1 Te2 | P-3m1 | 164 | -0.000014 | 2026-02-13 21:35:30 | 1,064 | 4.265814 | 4.266372 | 3.469946 | 0.000558 | 0.796426 | 0.795868 | 0.796426 | -19.113775 | 2.341019 | 2.338404 | 1.264645 | -19.240505 | 0.011445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0351130892310465, 0.0003530637558072, 0.0019221339711996], [-2.0176496567214963, 3.4938739576318327, -0.0010042645646731], [0.0006118213903558, 0.0019407000515263, 7.184991660570201]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0703077633628215, 9.729123378752821e-05, 0.001280146587637743], [-2.0354709258059005, 3.5241477250991067, -0.0023421994474069918], [-0.0006603089771025288, -0.0014458051474857327, 7.445109447009722]], "pbc": [true, tr... | 1.981356 | 2.341019 | [
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0.039258... | 6 | 6 | 1.374627 | 0.262192 | 1.428819 | 0.275229 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6035749_ | Ca1 P2 Pb2 | Ca3 P6 Pb6 | R-3m | 166 | -0.000053 | 2026-02-14 01:25:19 | 1,064 | 4.660625 | 4.652727 | 4.3882 | 0.007899 | 0.264527 | 0.272425 | 0.272425 | -22.269479 | 0.462309 | 0.427631 | 1.054658 | -22.679976 | 0.053572 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0233943732455435, -0.0059034245488195, 0.8828815699685394], [1.9108907803754218, 3.539485532839301, 0.8829758792975504], [0.0208825292679987, 0.0128596221222297, 9.439521510031671]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9802379253159654, -0.0009286512521117751, 0.8747981339842568], [1.894831338628503, 3.5003932241764657, 0.874357674898003], [-0.18677634545465213, -0.11196684799141457, 10.296821938164484]], "pbc": [true, true, true], ... | 0.648199 | 1.054658 | [
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0.05970... | 6 | 6 | 0.291052 | 1.047737 | 0.296339 | 1.028565 | mattergen | mattergen_base |
mtgn_6051529_ | Cd1 Hg2 Pd3 | Cd2 Hg4 Pd6 | Cmmm | 65 | -0.000027 | 2026-02-13 22:10:48 | 1,064 | 3.22107 | 4.605807 | 4.685376 | 1.384737 | 0.079569 | 1.464306 | 1.464306 | -18.163128 | 1.360107 | 1.420055 | 2.235989 | -18.575529 | 0.002137 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8825976568166523, -0.0046978135923761, 0.0040096471394857], [0.0058468415127515, 3.9864620381039733, -1.3122078086592748], [-0.0046550413025094, 0.0026070768407098, 6.701200464076165]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.811428554114102, -0.004612174400131293, 0.0033183508479051444], [0.006293003144917742, 4.129549726242728, -1.3612054189538922], [-0.005868751184819934, -0.020038319268641844, 6.881496627297119]], "pbc": [true, true, t... | 1.67205 | 2.235989 | [
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0.000364... | 6 | 6 | 0.422002 | 0.822578 | 0.455143 | 0.914024 | mattergen | mattergen_base |
mtgn_2873003_Cu2Cl4 | Cu2 Cl4 | Cu2 Cl4 | C2/m | 12 | -0.000006 | 2026-02-13 22:16:16 | 1,064 | 1.984896 | 2.545381 | 2.466639 | 0.560485 | 0.078742 | 0.481743 | 0.560485 | -17.744302 | 0.167364 | 0.199911 | 0.224516 | -18.60437 | 0.043314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.465873179011693, -0.0949621542057924, -1.7798738102574818], [-3.02464549673737, 5.913447839761675, -0.0087275998086083], [-0.1301341071403291, -0.0671984459530091, 6.785729526069688]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.623092290614546, -0.00028876035623736, -1.8642401026825575], [-3.0030777782987585, 5.868127953004297, -0.012116695838965985], [0.03929385243939975, 0.01690540241959959, 7.4389232388068525]], "pbc": [true, true, true],... | 0.197264 | 0.224516 | [
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-0.0251958... | 6 | 6 | 0.243757 | 0.051683 | 0.301114 | 0.110133 | mattergen | mattergen_base |
mtgn_4170415_CuPd | Cu2 Pd2 | Cu1 Pd1 | Pm-3m | 221 | -0.000005 | 2026-02-13 22:21:48 | 1,064 | 4.609614 | 4.820562 | 3.825857 | 0.210948 | 0.994705 | 0.783757 | 0.994705 | -18.294905 | 1.659109 | 1.485605 | 2.466715 | -19.076752 | 0.000044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.632889440212201, -0.0020197065171705, 2.103741195930167], [1.221100662290047, 3.420133410985704, 2.1050533549347827], [0.0062615432607502, 0.0008421770761638, 4.196920080511767]], "pbc": [true, true, true], "a": 4.198... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.693039408152395, -0.0028387048242936733, 2.1304314348110003], [1.2389598935684774, 3.4786800273071288, 2.1345468734963653], [-0.0008105541958839023, -0.0007860413978652501, 4.2625598492203185]], "pbc": [true, true, tr... | 1.870476 | 2.466715 | [
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-0.0... | 6 | 6 | 1.596369 | 5.191191 | 1.799808 | 5.441898 | mattergen | mattergen_base |
mtgn_795347_Nd1Mg1Si2Ag1 | Nd1 Mg1 Si2 Ag1 | Nd2 Mg2 Si4 Ag2 | I-4m2 | 119 | -0.000833 | 2026-02-14 13:34:06 | 1,064 | 4.034786 | 4.035549 | 3.683232 | 0.000763 | 0.352317 | 0.351554 | 0.352317 | -24.967078 | 2.993108 | 3.058865 | 3.76566 | -22.329979 | 0.000454 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9407294405124245, -0.0058834306608261, -1.3842196585919548], [-0.495210307539123, 3.9096766670404803, -1.384526072810949], [0.0016677899119526, 0.004292983787154, 6.278429728091604]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9697091883951097, 0.00028747971965411954, -1.397870619975385], [-0.4928888508216943, 3.938745808912425, -1.3987555095539699], [0.01480357378589496, 0.018282345201157502, 6.3776293295413815]], "pbc": [true, true, true]... | 3.272544 | 3.76566 | [
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-0.0435777... | 6 | 6 | 0.394111 | 0.835185 | 0.361057 | 0.870372 | mattergen | mattergen_base |
mtgn_6019866_ | Nd2 Sn1 H2 | Nd4 Sn2 H4 | I4/mmm | 139 | -0.000006 | 2026-02-13 20:44:31 | 1,064 | 2.980435 | 2.972253 | 3.269043 | 0.008182 | 0.29679 | 0.288608 | 0.29679 | -29.361958 | 2.508544 | 2.467405 | 2.113585 | -23.734364 | 0.00156 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.785259136768707, -0.0006556370164695, -1.3414667685210446], [-0.4732515920080359, 3.7562929116862724, -1.3421872668460175], [0.1233760568657836, 0.1395726812288388, 6.359945184461476]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8876789144779518, -0.0016228447156352872, -1.3780949953526918], [-0.4868706490267439, 3.8572626305640143, -1.3784735426604897], [0.09609914485734078, 0.10922762893025864, 6.447343691410532]], "pbc": [true, true, true]... | 2.363178 | 2.508544 | [
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mtgn_3313116_La2Pr1In1 | La2 Pr1 In1 | La2 Pr1 In1 | P4/mmm | 123 | -0.000002 | 2026-02-14 13:22:34 | 1,064 | 5.020059 | 5.020484 | 4.738501 | 0.000424 | 0.281983 | 0.281559 | 0.281983 | -19.893184 | 4.476929 | 4.478254 | 4.508768 | -18.510784 | 0.000165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9792102026222045, -0.000156667097257, -0.0003590852828618], [0.0002112028298544, 4.978594109109549, -0.0004748556591478], [0.0006139630578076, 0.0009328479267469, 4.834208853961735]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.039764226279777, -7.589096690066658e-05, -0.0008364294939875293], [0.00029534073163188556, 5.03807270405793, -0.0012687165276415485], [0.00014973051080446735, 0.00022785333936735323, 5.121819208856286]], "pbc": [true,... | 4.487984 | 4.508768 | [
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mtgn_6085040_ | Ba1 Ga1 Ge2 Pd1 | Ba2 Ga2 Ge4 Pd2 | Imm2 | 44 | -0.004693 | 2026-02-14 13:24:41 | 1,064 | 4.783076 | 5.021807 | 4.725752 | 0.238732 | 0.296055 | 0.057324 | 0.296055 | -21.924989 | 3.920333 | 4.134737 | 3.396782 | -22.253965 | 0.006449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.25258490858463, 0.0010910366675069, -1.6557560746329696], [-0.63087489934196, 4.208008600948332, -1.6516004190732378], [-0.0729725732108353, -0.07753730207281, 6.148559374217168]], "pbc": [true, true, true], "a": 4.56... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.238091157308718, -0.002530321568157273, -1.6426412428150519], [-0.6429382409532272, 4.247554184544731, -1.6658023698993445], [-0.01636756559128572, -0.052733172164483595, 6.244309628039169]], "pbc": [true, true, true]... | 3.817284 | 4.134737 | [
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0.0334311070... | 6 | 6 | 0.548965 | 1.156098 | 0.523685 | 1.133055 | mattergen | mattergen_base |
mtgn_2949205_Hf1Zn1Ga2 | Hf1 Zn1 Ga2 | Hf1 Zn1 Ga2 | P4/mmm | 123 | -0 | 2026-02-14 00:05:00 | 1,064 | 4.884346 | 4.8275 | 4.827884 | 0.056845 | 0.000383 | 0.056462 | 0.056845 | -18.3883 | 0.753878 | 0.788897 | 0.788834 | -18.860918 | 0.00013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9501035211384807, -4.89026135939e-05, 0.0004019507167406], [-0.0004838407082411, 4.035840040799018, -0.0006482023842087], [-0.0004476525976242, -0.000345953959893, 4.035896367565302]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.998961166281909, 7.540069982311348e-05, 0.0007024056671446278], [-0.0003628437194161166, 4.090336265522754, -0.00024648470458156144], [-0.0001516820736498979, 5.989853465984977e-05, 4.092113255091927]], "pbc": [true, ... | 0.777203 | 0.788897 | [
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0.0169388... | 6 | 6 | 0.36164 | 1.836144 | 0.356551 | 1.819547 | mattergen | mattergen_base |
mtgn_3436270_Be1Pd2Au1 | Be1 Pd2 Au1 | Be1 Pd2 Au1 | P4/mmm | 123 | -0.000007 | 2026-02-13 23:26:41 | 1,064 | 6.31061 | 6.303847 | 3.384009 | 0.006763 | 2.919838 | 2.926601 | 2.926601 | -18.978475 | 3.586753 | 3.583558 | 4.972164 | -18.924274 | 0.001415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7780151787068776, 0.0004992401724293, -0.0026261119047666], [-0.0006242028962955, 2.7784089204533338, -0.0006449860216853], [0.006313336863828, 0.0012887649016864, 6.896902215586147]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.834173086349716, 0.00040268050074981476, -0.0027394426213115837], [-0.0007433658006189646, 2.834173792745331, -0.0006268657557454615], [0.006260898013529616, 0.0013830720260451122, 7.0038347846975055]], "pbc": [true, ... | 4.047492 | 4.972164 | [
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0.02817079... | 6 | 6 | 0.70525 | 1.130906 | 0.801972 | 1.104669 | mattergen | mattergen_base |
mtgn_6129165_ | Sc2 Cd1 Ga1 | Sc2 Cd1 Ga1 | P4/mmm | 123 | -0.000004 | 2026-02-14 12:13:25 | 1,064 | 5.657911 | 5.657218 | 4.600849 | 0.000692 | 1.056369 | 1.057062 | 1.057062 | -17.838275 | 4.267406 | 4.27978 | 3.631819 | -18.412354 | 0.002527 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3625773693893595, 0.0002501747908204, 1.0343436674e-06], [-0.0003501574535723, 3.363467184451273, -0.0003361679227927], [-1.4356317342e-06, 0.0002350226621025, 6.925340136528243]], "pbc": [true, true, true], "a": 3.36... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.410286842489338, 0.0001316625085495029, 4.382655923374798e-05], [-0.0004772072398011921, 3.4103105943105256, -0.00029192061173977633], [8.644739463116047e-05, 0.0003409933957807322, 7.107804012627682]], "pbc": [true, ... | 4.059668 | 4.27978 | [
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-0.03195... | 6 | 6 | 0.611706 | 2.042061 | 0.507147 | 1.866281 | mattergen | mattergen_base |
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