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mtgn_3358185_Li1In1Sn1S4 | Li1 In1 Sn1 S4 | Li2 In2 Sn2 S8 | I-4 | 82 | 0.004832 | 2025-12-13 01:57:25 | 1,064 | 2.570767 | 2.567732 | 2.556965 | 0.003035 | 0.010767 | 0.013802 | 0.013802 | -29.412399 | 0.01556 | 0.015675 | 0.016387 | -29.874184 | 0.022391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1610109334338805, 0.0019793647823366, -2.448931443952579], [-1.1677743876696987, 5.025076161493566, -2.4536052647330537], [0.0090245396004572, 0.0179751636217723, 6.680694695925791]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.268978287790475, 0.002582873445727982, -2.5021171065023706], [-1.1905559656182525, 5.129484555193205, -2.504573703386118], [-0.014470664653268963, -0.008492570504759758, 6.775802880997647]], "pbc": [true, true, true],... | 0.015874 | 0.016387 | [
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0.000... | 6 | 6 | 0.025412 | -0.009733 | 0.024955 | 0.001353 | mattergen | mattergen_base |
mtgn_782869_Rh2Br6 | Rh2 Br6 | Rh2 Br6 | P-31m | 162 | 0.000005 | 2025-12-12 18:43:32 | 1,064 | 2.890452 | 3.384009 | 3.38406 | 0.493557 | 0.000051 | 0.493608 | 0.493608 | -27.808472 | 0.110502 | 0.149719 | 0.149539 | -28.028469 | 0.028776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.162438253523769, 0.0016339414485381, -0.0024483616265658], [-0.0013282929061915, 5.498728817188328, -3.1742453792282177], [0.0001635124892324, -0.0017141586808323, 6.348941483655236]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.635776136747198, 0.0026696116466211994, -0.0030499327636508066], [-0.000159610197660527, 5.575136504429969, -3.2195640046218137], [-0.0004453088970514253, -0.002303585829507514, 6.438605595503998]], "pbc": [true, true... | 0.136587 | 0.149719 | [
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0.1... | 6 | 6 | 0.285077 | 0.085863 | 0.417181 | 0.10434 | mattergen | mattergen_base |
mtgn_607098_O8 | O8 | O8 | P-1 | 2 | 0.000239 | 2025-12-13 00:49:39 | 1,064 | 2.15882 | 3.451243 | 3.562372 | 1.292423 | 0.111128 | 1.403551 | 1.403551 | -39.489921 | 0.022466 | 0.111264 | 0.11658 | -39.701599 | 0.012126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.22900112301456, -0.0859468405170672, -0.7204224817170003], [-1.6919573823966363, 4.699878802097449, -1.6893515522841267], [-0.0606524660317146, 0.0997256561728458, 5.283589508528476]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353946754763752, -0.05522724267530679, -0.7219394970027478], [-1.7039389601853265, 4.734083167831794, -1.6727725810685201], [-0.05234377002947913, 0.1439907127478411, 5.343444428846599]], "pbc": [true, true, true], "a... | 0.083437 | 0.11658 | [
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mtgn_983517_Be2Al1Te4 | Be2 Al1 Te4 | Be2 Al1 Te4 | P-42m | 111 | null | 2025-12-13 00:33:09 | 1,064 | 1.736234 | 1.736727 | 2.432504 | 0.000493 | 0.695777 | 0.69627 | 0.69627 | -25.208219 | 1.29012 | 1.289466 | 0.516793 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.516288889058973, -0.0101341513349329, -0.0014459178093577], [0.0097969485472638, 5.517068329871641, 0.0173483822222679], [0.002783783288422, -0.0205713473901084, 6.332346580446432]], "pbc": [true, true, true], "a": 5.... | null | 1.032126 | 1.29012 | null | [
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0.0346983... | null | 1 | null | null | 0.290415 | 0.300987 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3502413_Mg2Cd2Sb4 | Mg2 Cd2 Sb4 | Mg8 Cd8 Sb16 | Fdd2 | 43 | 0.00563 | 2025-12-12 20:49:27 | 1,064 | 4.280252 | 4.45212 | 3.984709 | 0.171868 | 0.467411 | 0.295543 | 0.467411 | -21.91675 | 0.429601 | 0.515923 | 0.318605 | -22.262398 | 0.035665 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.718860446977151, -0.0874005031894342, -1.2839131594792517], [-2.575963990783598, 5.105359406404922, -1.2790747203976505], [0.0440072671421378, 0.0645193364015604, 8.280560461747887]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.768423816779224, 0.15105618673390628, -1.3830002049059145], [-2.3831633504586014, 5.255212898565922, -1.3784785165779778], [-0.046943544304326984, -0.08129715729493031, 8.510669258492637]], "pbc": [true, true, true], ... | 0.421376 | 0.515923 | [
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-0.019... | 1 | 1 | 0.98007 | 0.919385 | 0.871288 | 1.159641 | mattergen | mattergen_base |
mtgn_1282154_Cs2Cu2O2 | Cs2 Cu2 O2 | Cs1 Cu1 O1 | P4/mmm | 123 | null | 2025-12-12 20:28:20 | 1,064 | 2.103956 | 2.104002 | 2.502341 | 0.000046 | 0.398339 | 0.398385 | 0.398385 | -24.040704 | 0.028803 | 0.028707 | 0.529065 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504547163732513, 0.0003531539128967, 0.002846907746808], [-0.0004474372899863, 4.503270814480967, 0.0048395435496465], [-0.0007991614632056, -0.0021165625396513, 7.235896838752807]], "pbc": [true, true, true], "a": 4.... | null | 0.195525 | 0.529065 | null | [
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-0.... | null | 0 | null | null | 0.38786 | 0.12926 | mattergen | mattergen_base |
mtgn_3599415_Li3Ca2Pt2 | Li3 Ca2 Pt2 | Li6 Ca4 Pt4 | C2/m | 12 | 0.002995 | 2025-12-12 22:42:20 | 1,064 | 3.1226 | 2.774878 | 2.945544 | 0.347722 | 0.170666 | 0.177056 | 0.347722 | -25.761924 | 3.796292 | 3.207078 | 4.29834 | -25.962498 | 0.006204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.145053129158105, -0.0056887102947763, 0.0029396021013076], [-2.076682755250507, 4.671472319399714, -2.0303023541933007], [0.0013116303334086, -0.0767062310941367, 7.089817580188839]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2687824318993295, -0.0009774910557981925, 0.0013844331573890012], [-2.1326347233816256, 4.608849166559028, -2.0615072483501504], [-0.0014903858475599206, -0.045059295258644105, 7.270787335580889]], "pbc": [true, true,... | 3.767237 | 4.29834 | [
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0.0... | 6 | 6 | 0.645798 | 3.395433 | 0.599899 | 3.408849 | mattergen | mattergen_base |
mtgn_2862993_Ce2Fe2Ge2C1 | Ce2 Fe2 Ge2 C1 | Ce4 Fe4 Ge4 C2 | C2/m | 12 | 0.000004 | 2025-12-12 23:37:41 | 1,064 | 5.009272 | 5.182844 | 4.910778 | 0.173572 | 0.272066 | 0.098494 | 0.272066 | -50.264236 | 3.600403 | 3.293018 | 3.048285 | -50.983315 | 0.012427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.752719561311323, 0.0007509635807915, 1.3664876319114454], [1.5743624282445299, 5.355170166984563, 1.5095555226360888], [0.0290466810526398, 0.029071560527025, 5.756772671820844]], "pbc": [true, true, true], "a": 3.993... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.796926750885612, -0.0018400404924713675, 1.3913050337664652], [1.5589918412635575, 5.358484176480131, 1.6305713351491247], [0.005502417594411319, -0.0004992879722686772, 5.864852279263951]], "pbc": [true, true, true],... | 3.313902 | 3.600403 | [
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0.20621799... | 6 | 6 | 0.620742 | 1.672753 | 0.614771 | 1.669913 | mattergen | mattergen_base |
mtgn_1070926_Rb1Cr2Te4 | Rb1 Cr2 Te4 | Rb1 Cr2 Te4 | P2/m | 10 | 0.000273 | 2025-12-12 23:47:15 | 1,064 | 4.676386 | 4.219097 | 3.037595 | 0.457289 | 1.181502 | 1.638791 | 1.638791 | -33.364102 | 2.458533 | 1.386209 | 0.284748 | -35.816483 | 0.020439 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7072520278625194, -0.0001892514131066, 0.000647601226284], [-0.0003540072477114, 5.906253317431416, -1.5922024334885312], [0.0021305919361326, 0.0744740562950735, 9.359318171549134]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.03251845355345, -5.579566148894067e-05, 3.3728687002993e-05], [0.00013364750437676242, 6.601005583524222, -1.6781649473666453], [0.000588572464538354, -0.11966075792626378, 9.075940625373498]], "pbc": [true, true, tru... | 1.376497 | 2.458533 | [
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0.03630367347... | 6 | 6 | 0.600604 | 0.268486 | 2.025094 | 0.404819 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3249821_Li1Mn2S4 | Li1 Mn2 S4 | Li2 Mn4 S8 | C2/m | 12 | -0.002073 | 2025-12-13 01:37:53 | 1,064 | 4.45969 | 4.730078 | 3.712851 | 0.270389 | 1.017227 | 0.746839 | 1.017227 | -41.032596 | 1.314318 | 1.36354 | 0.669822 | -42.058853 | 0.072088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1249081611699028, 0.0010031681656527, -0.7765870613132337], [-0.5002027809654623, 5.024746233646588, -2.0274704872570832], [-0.0204208274316245, 0.0957380629487756, 6.61365278789964]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.256455973543655, -0.00019024814916473057, -0.8078493892807175], [-0.5543270870254262, 5.311419126649385, -2.2341514128879503], [-0.016405340992886642, -0.059564095196797416, 6.898986693271259]], "pbc": [true, true, tr... | 1.115893 | 1.36354 | [
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0.097136657... | 6 | 6 | 0.543105 | -0.004929 | 0.740858 | 0.016989 | mattergen | mattergen_base |
mtgn_3284531_Cs6Au1 | Cs6 Au1 | Cs12 Au2 | C2/m | 12 | 0.000001 | 2025-12-12 21:30:07 | 1,064 | 1.587872 | 1.588616 | 1.519237 | 0.000745 | 0.069379 | 0.068635 | 0.069379 | -9.107118 | 1.536176 | 1.482296 | 1.506513 | -9.237053 | 0.006837 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.208581648183609, 0.0142475532996968, -1.5476563786287956], [-2.3629632187915472, 7.6705098834950265, -4.639208179225941], [-0.0122191868655537, 0.0092949523188375, 9.268814768387568]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.831997214550755, -0.023317842975993576, -1.499240531877977], [-2.295926729521244, 7.424851309236834, -4.48626210831335], [-0.014649174675037163, 0.007129656474078066, 8.961561706049688]], "pbc": [true, true, true], "a... | 1.508328 | 1.536176 | [
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-0.235... | 6 | 6 | 0.224619 | 0.950809 | 0.225766 | 0.922719 | mattergen | mattergen_base |
mtgn_876652_Ti1Nb3C3 | Ti1 Nb3 C3 | Ti2 Nb6 C6 | Cm | 8 | 0.00131 | 2025-12-12 23:18:13 | 1,064 | 4.997956 | 5.191998 | 4.606282 | 0.194042 | 0.585716 | 0.391674 | 0.585716 | -70.66636 | 3.002377 | 2.61955 | 3.755415 | -70.204735 | 0.004125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9847335349829263, -0.0004139708464061, -0.8959725551626109], [-0.2737562733613192, 5.321111822698988, -0.8948535780503296], [-0.0170044039721598, -0.0298771504088358, 5.3366734879546165]], "pbc": [true, true, true], "... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0158796457674524, 0.0009242592264833846, -0.9079496528045004], [-0.2681992184372645, 5.36283069151584, -0.8868083595133359], [-0.012713215692715003, -0.007216686343060162, 5.4228979285813255]], "pbc": [true, true, tru... | 3.125781 | 3.755415 | [
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0.25826493... | 6 | 6 | 2.961663 | 2.845371 | 3.35448 | 2.921554 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_596416_Mn2Cl4 | Mn2 Cl4 | Mn2 Cl4 | C2/m | 12 | 0.000012 | 2025-12-12 19:27:39 | 1,064 | 2.69115 | 2.587649 | 2.028389 | 0.103501 | 0.559259 | 0.66276 | 0.66276 | -27.640947 | 1.824332 | 1.736325 | 0.496552 | -32.207596 | 0.025395 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.338426426738677, -0.0313144013854089, 0.0057799585499323], [-1.6627587599669116, 2.8614345378205996, -0.438844242140842], [-0.0298788019472876, -0.0429528707250671, 11.954554005828273]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.718743412641527, -0.02081338053246352, -0.0036140028887888523], [-1.8387389244747459, 3.1962327916629634, -0.4783986609336382], [-0.06844619485159943, -0.020536740188720454, 13.351580148168361]], "pbc": [true, true, t... | 1.352403 | 1.824332 | [
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0.06476... | 6 | 6 | 0.067267 | 0.079617 | 0.58162 | 0.155253 | mattergen | mattergen_base |
mtgn_3569552_Fe1Ni3O4 | Fe1 Ni3 O4 | Fe2 Ni6 O8 | Cmmm | 65 | null | 2025-12-13 01:29:48 | 1,064 | 3.176662 | 3.239788 | 3.095037 | 0.063127 | 0.144751 | 0.081625 | 0.144751 | -47.919617 | 4.270946 | 4.865997 | 4.760541 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7980581419580712, 0.0009392292637688, -0.0063377677292126], [-0.0002072876215108, 4.900210852570728, -1.6026691089889458], [-0.014152207463965, 0.0298399440712268, 5.150125228594288]], "pbc": [true, true, true], "a": ... | null | 4.632495 | 4.865997 | null | [
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-0.0880... | null | 6 | null | null | 0.326607 | 0.22644 | mattergen | mattergen_base |
mtgn_768165_Li2S6 | Li2 S6 | Li2 S6 | P-1 | 2 | 0.01151 | 2025-12-13 02:33:16 | 1,064 | 2.892546 | 2.593138 | 3.154403 | 0.299407 | 0.561265 | 0.261857 | 0.561265 | -31.860876 | 0.101589 | 0.051636 | 0.154134 | -31.637367 | 0.050868 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.041009659080843, 0.0565515507526653, 1.0770677319814088], [-0.0329278282911073, 5.174140669006369, 0.8773332497127329], [-0.2694815782709244, 0.1550967331658218, 6.260436818766146]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.12875432254479, -0.08074358009826493, 1.1998665782729803], [-0.16173915903554853, 5.310646124219052, 0.9113418291288236], [-0.2168896861753197, 0.1359172926897729, 6.650741523172081]], "pbc": [true, true, true], "a": ... | 0.102453 | 0.154134 | [
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-0.013... | 6 | 6 | 0.333068 | 0.005852 | 0.330246 | 0.022606 | mattergen | mattergen_base |
mtgn_3061209_Ca3Re1N4 | Ca3 Re1 N4 | Ca6 Re2 N8 | I-42m | 121 | 0.005546 | 2025-12-12 19:15:52 | 1,064 | 1.846063 | 1.945144 | 2.255227 | 0.099081 | 0.310083 | 0.409164 | 0.409164 | -57.501799 | 0.612005 | 0.661956 | 0.846788 | -58.217384 | 0.007114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634288693712504, 0.0229902843529335, -2.239020141223605], [-1.041024373463338, 4.517713183244608, -2.235779653287779], [0.1586896706975555, 0.195875061644339, 6.3105792503621085]], "pbc": [true, true, true], "a": 5.14... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.68494433404945, -0.0005453833147587811, -2.2491876336621144], [-1.0759716410565883, 4.561609766526155, -2.246772692358774], [0.134606726923708, 0.1642277129864015, 6.287496104195967]], "pbc": [true, true, true], "a": ... | 0.706916 | 0.846788 | [
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0.00634... | 6 | 6 | 0.813365 | 1.124791 | 0.831368 | 1.103835 | mattergen | mattergen_base |
mtgn_3040734_Mg2Al1As1N4 | Mg2 Al1 As1 N4 | Mg4 Al2 As2 N8 | I-4 | 82 | null | 2025-12-12 19:12:02 | 1,064 | 2.261841 | 2.267295 | 2.29487 | 0.005454 | 0.027576 | 0.033029 | 0.033029 | -50.437602 | 0.004841 | 0.00494 | 0.005338 | -50.416267 | 0.002164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.223229317107154, -0.0040413231610702, -2.030691905006774], [-0.9726524596682629, 4.109175027309653, -2.0315631575552735], [-0.0100619192972587, -0.0117867671025973, 5.385985836125171]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.216109439822415, -0.004190495794654707, -2.026969764194008], [-0.971168000218454, 4.102241423079068, -2.0278468098404643], [0.033242765769604, 0.04292196652142115, 5.46602255464823]], "pbc": [true, true, true], "a": 4... | 0.00504 | 0.005338 | [
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-0.01... | 6 | 6 | 0.019055 | -0.053642 | -0.000062 | -0.063016 | mattergen | mattergen_base |
mtgn_3308900_Li3Mg2Cd2 | Li3 Mg2 Cd2 | Li6 Mg4 Cd4 | Cm | 8 | 0.000872 | 2025-12-12 22:05:39 | 1,064 | 2.839463 | 4.044583 | 2.877685 | 1.20512 | 1.166898 | 0.038222 | 1.20512 | -11.482851 | 2.279463 | 2.184663 | 2.189468 | -11.946094 | 0.014396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7103764454393335, -0.0046203802442362, -0.0035113047642007], [-2.3505835430447934, 4.979492737356007, -0.3470678701092925], [0.0042454786546669, -0.0237379886466785, 5.581826527329361]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.69617299336768, -0.008077956588343135, -0.0021978921295918454], [-2.347167828085278, 5.017158679885153, -0.3197379675275808], [0.005959078903896806, 0.023438542054391765, 5.839048464197724]], "pbc": [true, true, true]... | 2.217865 | 2.279463 | [
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-0... | 6 | 6 | 0.489271 | 1.162206 | 0.50801 | 1.061254 | mattergen | mattergen_base |
mtgn_1051059_Sb4S4 | Sb4 S4 | Sb4 S4 | P2_1/m | 11 | 0.004051 | 2025-12-13 04:11:20 | 1,064 | 5.162838 | 4.425234 | 4.555927 | 0.737603 | 0.130693 | 0.606911 | 0.737603 | -34.456327 | 0.43634 | 0.363868 | 0.515724 | -34.348171 | 0.02714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.053193210215223, 0.0022412441734335, -0.0071157807769994], [0.0047900285702643, 5.569936224557109, 1.0961308026337693], [0.0178987456841458, -0.0943733921690433, 9.135637451524719]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.051531627062427, 0.0004601608641577898, -0.007326295715555902], [0.0026789125703540377, 5.839723227177115, 1.3909233825604195], [0.01783266821517485, 0.316857442581626, 9.470547934858116]], "pbc": [true, true, true], ... | 0.438644 | 0.515724 | [
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0.00... | 6 | 6 | 1.04155 | 0.835368 | 1.048968 | 1.066945 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2950236_Mg1Zn3Au4 | Mg1 Zn3 Au4 | Mg1 Zn3 Au4 | P4/mmm | 123 | -0.000018 | 2025-12-13 03:42:54 | 1,064 | 2.606044 | 1.171637 | 1.172084 | 1.434407 | 0.000447 | 1.43396 | 1.434407 | -20.178756 | 0.649279 | 6.634435 | 6.635147 | -20.982086 | 0.001448 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.447636115502782, -0.0003924354734979, 0.0001417275771165], [0.000840100219217, 6.1419118902480685, -0.0033587872804296], [-0.0003662733766801, 0.003558568998018, 6.142271846866572]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4515091663023427, -0.00036816603243748966, 0.00013383845966238539], [0.0008937199236405352, 6.243200549741173, -0.003349529787815656], [-0.00038368920392879675, 0.0036702339694594023, 6.222192012720387]], "pbc": [true... | 4.639621 | 6.635147 | [
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0.02855024... | [
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0.03069725691917... | 6 | 6 | 0.238251 | 0.302293 | 0.22318 | 0.310889 | mattergen | mattergen_base |
mtgn_2948546_Cd1Pd1Au4 | Cd1 Pd1 Au4 | Cd2 Pd2 Au8 | Cmmm | 65 | -0.000364 | 2025-12-12 19:59:08 | 1,064 | 3.283026 | 3.809814 | 4.176931 | 0.526788 | 0.367117 | 0.893905 | 0.893905 | -19.765944 | 0.884002 | 0.834135 | 2.404672 | -20.162685 | 0.001433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067161869056091, -0.008212067376257, 0.0048914918911197], [0.0100215907778101, 3.7855885634840534, -1.2465064978898515], [-0.0070917692867917, 0.068550248684095, 6.634617878083334]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.092345039605242, -0.012008323040734823, 0.0025150911452076945], [0.00755109583145732, 3.899327202341915, -1.2814080149414235], [-0.011248295638983769, 0.046163929988256164, 6.746522584117273]], "pbc": [true, true, tru... | 1.37427 | 2.404672 | [
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0.044477047... | 6 | 6 | 0.53149 | 1.15585 | 0.663309 | 1.267416 | mattergen | mattergen_base |
mtgn_3137610_Li1Y1Mg2Te4 | Li1 Y1 Mg2 Te4 | Li2 Y2 Mg4 Te8 | Cmmm | 65 | 0.006979 | 2025-12-12 18:25:51 | 1,064 | 3.427854 | 3.259894 | 3.239365 | 0.16796 | 0.020529 | 0.188489 | 0.188489 | -32.276167 | 0.166387 | 0.14252 | 0.129948 | -32.265926 | 0.006104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.246593069356789, -0.0068280132619684, 0.0047232631025734], [0.0135026059462676, 6.902120147925328, -2.454815595756433], [-0.0082455606588098, -0.0266187757603539, 7.322559574731283]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.288042937218119, -0.006890353279289211, 0.004724326187789272], [0.013651009881748138, 6.967078428333583, -2.467162177115318], [-0.0083831239358341, -0.015159571821862327, 7.392300209264857]], "pbc": [true, true, true]... | 0.146285 | 0.166387 | [
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0.0710032... | 1 | 1 | 0.251191 | 0.040989 | 0.265569 | 0.05997 | mattergen | mattergen_base |
mtgn_1066463_Sb2As2S4 | Sb2 As2 S4 | Sb2 As2 S4 | P2_1/m | 11 | 0.001073 | 2025-12-12 20:29:09 | 1,064 | 4.553522 | 3.497071 | 4.058082 | 1.056451 | 0.561011 | 0.49544 | 1.056451 | -35.308551 | 0.432511 | 0.133068 | 0.25501 | -35.449043 | 0.033853 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.819344057972777, -0.0014742965839108, 0.0030872689416392], [0.0030245218939049, 7.053085204389522, -0.1700740550657603], [-0.0051514456246135, -0.3065579239898391, 7.554856535529972]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8903586299550756, -0.0016540180886360878, 0.00277270619478761], [0.002717563046708514, 7.440441727937623, 0.07662891072721677], [-0.006041056950125897, -0.04943206036051375, 7.903094441469235]], "pbc": [true, true, tr... | 0.27353 | 0.432511 | [
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0.0280774... | 6 | 6 | 0.499817 | 0.26078 | 0.475685 | 0.290628 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3316440_Li3Al2Ag2 | Li3 Al2 Ag2 | Li9 Al6 Ag6 | R-3m | 166 | -0.000028 | 2025-12-12 22:37:26 | 1,064 | 3.469096 | 3.521604 | 3.026669 | 0.052508 | 0.494935 | 0.442427 | 0.494935 | -20.361892 | 3.890697 | 3.465183 | 3.730834 | -20.574551 | 0.011213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.147261902788604, -0.0359840200576615, -1.4241774812327466], [-2.341248832420266, 3.7650851710991406, -0.0101082585187456], [0.0039283591167927, 0.0221385724647566, 6.771922269978067]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.243922364925517, -0.004125434265395824, -1.4532500763336833], [-2.3682482274941425, 3.8122627672310956, -0.015528363082922093], [-0.0013732758769693654, 0.009681213427495006, 6.893916437458239]], "pbc": [true, true, t... | 3.695571 | 3.890697 | [
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0.01108... | 6 | 6 | 0.133057 | 1.214475 | 0.140338 | 1.249472 | mattergen | mattergen_base |
mtgn_3458677_Te2Au2I2 | Te2 Au2 I2 | Te2 Au2 I2 | P-1 | 2 | -0.000151 | 2025-12-12 20:18:48 | 1,064 | 3.764463 | 3.811896 | 3.75136 | 0.047433 | 0.060536 | 0.013104 | 0.060536 | -16.004745 | 0.838858 | 0.664945 | 0.522397 | -16.524067 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.102259836535977, 0.0064262640010307, -0.0046826117066036], [-2.0354319983546265, 6.000754916982847, -2.968615782575998], [0.0179922804085142, -0.1456824445441349, 7.482521552705027]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9587632757105435, -0.005190347897275328, -0.007714318027201626], [-1.9759376537329514, 7.43002235809964, -2.3119107491397424], [0.014359573719207827, 0.7458120214066278, 7.923756539663342]], "pbc": [true, true, true],... | 0.6754 | 0.838858 | [
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0.1190907... | 6 | 6 | 0.224801 | 0.175014 | 0.636231 | 0.589947 | mattergen | mattergen_base |
mtgn_2884356_Ca2Ga2Ru2 | Ca2 Ga2 Ru2 | Ca2 Ga2 Ru2 | P4/nmm | 129 | -0.000014 | 2025-12-12 18:15:48 | 1,064 | 4.32407 | 4.314809 | 4.376502 | 0.00926 | 0.061692 | 0.052432 | 0.061692 | -30.106446 | 1.831469 | 1.827972 | 1.168319 | -30.748444 | 0.030552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.485210113538467, 0.0130315171889445, -0.0154455471542287], [-0.0135019286339553, 4.486399504768676, -0.0141860980079142], [0.0228625843807812, 0.0194483790189342, 6.235177075490327]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.468086628977343, 0.012872497365270958, -0.01570453193226329], [-0.013554025892860021, 4.4680689142326635, -0.013866989324919133], [0.02383377573741349, 0.021147204095127346, 6.645868994455707]], "pbc": [true, true, tr... | 1.609253 | 1.831469 | [
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mtgn_3266280_Ba1Cd4Hg2 | Ba1 Cd4 Hg2 | Ba2 Cd8 Hg4 | Cmmm | 65 | 0.000283 | 2025-12-13 00:01:23 | 1,064 | 4.153857 | 5.615462 | 5.465579 | 1.461605 | 0.149884 | 1.311722 | 1.461605 | -6.957301 | 3.474554 | 6.212062 | 4.058134 | -7.896294 | 0.022882 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.389064878005129, -0.0171761024307124, 0.0145129879869693], [0.0197436098635887, 4.567169944214825, -1.2052775260612847], [-0.0301469951454802, -0.0514582327974546, 9.223823200683853]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.74116462163068, -0.01586131017407743, 0.012417774041482999], [0.023193689587570294, 4.603342717231079, -1.205198512895679], [-0.03590870933583791, -0.11771464790082263, 8.973270250164157]], "pbc": [true, true, true], ... | 4.581583 | 6.212062 | [
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mtgn_3578237_Cs2Al2Ga2 | Cs2 Al2 Ga2 | Cs4 Al4 Ga4 | C2/m | 12 | 0.000871 | 2025-12-12 18:36:28 | 1,064 | 4.674934 | 4.729613 | 1.895367 | 0.05468 | 2.834246 | 2.779566 | 2.834246 | -15.14879 | 2.204973 | 2.390365 | 1.920551 | -15.525929 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.546454478901232, 0.0621308076125969, 0.0613396704285184], [-0.3199367371459459, 4.552950580635629, 0.0790337610847339], [0.1087699722896465, 0.1435486537041201, 10.749356909588535]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.484996345458081, -0.1960638068641662, 0.1321204957693386], [-0.5717866067972498, 4.455161533722867, 0.14605629957159713], [0.2720037429330991, 0.3091991640612874, 12.136065892261351]], "pbc": [true, true, true], "a": ... | 2.171963 | 2.390365 | [
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mtgn_3538474_Pt1F6 | Pt1 F6 | Pt2 F12 | C2/m | 12 | 0.000142 | 2025-12-13 04:51:23 | 1,064 | 1.965871 | 1.685526 | 1.874601 | 0.280345 | 0.189075 | 0.09127 | 0.280345 | -24.472295 | 0.148484 | 0.258643 | 0.211725 | -24.863255 | 0.043297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.780998216180178, -0.0681684389166854, -0.8928292268811631], [-1.3352146296658272, 4.0587538188717875, -2.4565753877604877], [-0.0369067368145968, 0.0010974692235472, 4.9184334908742775]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.102035499009836, -0.007375810390890638, -0.9095904367645173], [-1.3842050172540132, 4.294862255467359, -2.580851015844653], [-0.004229888026916539, 0.029677462287297698, 5.196033728803685]], "pbc": [true, true, true],... | 0.206284 | 0.258643 | [
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-0.14139... | 6 | 6 | 0.356086 | 1.758561 | 0.301889 | 2.178499 | mattergen | mattergen_base |
mtgn_3281575_Mg2Be2P2H2 | Mg2 Be2 P2 H2 | Mg4 Be4 P4 H4 | C2/m | 12 | 0.00384 | 2025-12-12 20:03:33 | 1,064 | 2.799066 | 2.708259 | 2.763271 | 0.090806 | 0.055012 | 0.035795 | 0.090806 | -30.884021 | 0.013004 | 0.012979 | 0.012919 | -30.961897 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1647781035049904, -0.0019827532125273, -1.5437922465921137], [-0.2822196505005298, 4.470791291669984, -0.7669666335406242], [-0.1001208864261904, 0.1952550087075837, 6.11906987797904]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.182349636573229, -0.002009121610512111, -1.5500041393846253], [-0.39164686992202, 4.631850325645908, -1.0621871099023963], [0.017742025485720174, -0.14073321338885372, 6.4632792214289925]], "pbc": [true, true, true], ... | 0.012968 | 0.013004 | [
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0.009... | 6 | 6 | 0.102534 | 0.163085 | 0.109241 | 0.176272 | mattergen | mattergen_base |
mtgn_3470982_Rb1Ce1Ag2Bi2 | Rb1 Ce1 Ag2 Bi2 | Rb1 Ce1 Ag2 Bi2 | P-3m1 | 164 | null | 2025-12-12 20:22:52 | 1,064 | 4.641286 | 4.634793 | 3.501666 | 0.006494 | 1.133127 | 1.13962 | 1.13962 | -22.303734 | 2.325541 | 2.326393 | 0.814227 | -22.72645 | 0.000824 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.922805208602747, -0.0007762378831333, 0.0006502467414504], [-2.460797232421661, 4.264204751066806, -0.0020922461901636], [-0.0010903811807905, 0.0035969425897605, 9.087934493896997]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998512766093323, -0.000766879569189667, 0.0006484764593435497], [-2.498623272061784, 4.329434257128527, -0.002714807434665352], [-0.0011214975352357548, 0.002347921994939931, 9.121175205425017]], "pbc": [true, true, t... | 1.822053 | 2.326393 | [
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-0.024... | 6 | 6 | 0.366642 | 1.782987 | 0.320089 | 1.748445 | mattergen | mattergen_base |
mtgn_3475005_Ce3As2N2 | Ce3 As2 N2 | Ce6 As4 N4 | C2/m | 12 | 0.000333 | 2025-12-13 00:55:07 | 1,064 | 4.510056 | 4.281849 | 4.61921 | 0.228208 | 0.337362 | 0.109154 | 0.337362 | -53.415863 | 1.784911 | 2.408761 | 2.031429 | -53.349361 | 0.013651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7665957331826285, -0.0032086295582414, 1.146858172126265], [1.2008234511570917, 5.654767030772733, 2.8315762779742313], [0.0121100328525443, -0.0298139165824401, 6.7182599191326355]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.767554299885599, -0.003301361368780142, 1.1472919672898658], [1.1998576467117001, 5.780243267370923, 2.836729720059457], [0.0001994507068196512, -0.04257651498309835, 6.759891855024146]], "pbc": [true, true, true], "a... | 2.075034 | 2.408761 | [
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0.0878316030... | 6 | 6 | 0.388746 | 0.638136 | 0.4303 | 0.621493 | mattergen | mattergen_base |
mtgn_2848728_Ca1Zn1Au5 | Ca1 Zn1 Au5 | Ca2 Zn2 Au10 | I-4m2 | 119 | -0.001369 | 2025-12-12 21:53:19 | 1,064 | 2.510476 | 2.872004 | 2.569772 | 0.361528 | 0.302231 | 0.059296 | 0.361528 | -22.070361 | 5.419769 | 4.990662 | 5.360572 | -22.555243 | 0.001544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.513924346768559, -0.0006967560357866, -1.230744563267923], [-3.5152783079651018, 4.247516802952691, -1.2427590429424507], [-0.0111347503544976, -0.0124980746181461, 5.648790969276193]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.60178271547358, -0.03311744893894371, -1.2326123826450848], [-3.596954793261343, 4.2947033210678995, -1.2477338891980452], [0.006807631823044428, 0.021960547921100387, 5.738207372136427]], "pbc": [true, true, true], "... | 5.257001 | 5.419769 | [
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0.0706625878... | 6 | 6 | 0.239901 | 1.137394 | 0.244213 | 1.177081 | mattergen | mattergen_base |
mtgn_3268323_Nb2V2N3 | Nb2 V2 N3 | Nb4 V4 N6 | C2/m | 12 | 0.007571 | 2025-12-13 04:02:42 | 1,064 | 5.344787 | 4.622829 | 5.233853 | 0.721958 | 0.611023 | 0.110934 | 0.721958 | -70.350295 | 4.419802 | 4.201756 | 4.200252 | -70.135353 | 0.028903 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8322259071377656, 0.0009407472367791, -0.8273650815429667], [-0.4188265365724243, 4.892463590923521, -1.4505603338048396], [0.0217381194922797, -0.0165219556490619, 5.316835202846027]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.884687783435167, -0.0014281806445195667, -0.8442851761692877], [-0.40222564334366817, 4.946498265569438, -1.3827220855658051], [-0.001218518528771755, 0.0631246504551358, 5.345680873712986]], "pbc": [true, true, true]... | 4.273936 | 4.419802 | [
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mtgn_3386449_Mg1Hg3O4 | Mg1 Hg3 O4 | Mg1 Hg3 O4 | P2/m | 10 | 0.005176 | 2025-12-12 21:15:52 | 1,064 | 2.546726 | 2.985232 | 2.566742 | 0.438506 | 0.41849 | 0.020016 | 0.438506 | -28.553317 | 0.201278 | 0.04256 | 0.156736 | -29.069742 | 0.01967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3673532566719913, -0.4890328836479814, 0.044654544783442], [-2.3324572876664735, 6.760319848638414, -3.4406248895193836], [-0.1416165614279978, -0.3465199159954957, 6.103576759356974]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3781977271508126, -0.47282301570039237, 0.050065891096426285], [-2.3237807411657836, 6.692341347899244, -3.3804938079554976], [-0.12328044178231404, -0.2705881197235598, 6.126144428108863]], "pbc": [true, true, true],... | 0.133524 | 0.201278 | [
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mtgn_3389771_Hf1Ag1F5 | Hf1 Ag1 F5 | Hf2 Ag2 F10 | Immm | 71 | 0.001828 | 2025-12-13 02:41:46 | 1,064 | 1.517235 | 1.577562 | 1.568758 | 0.060327 | 0.008804 | 0.051523 | 0.060327 | -42.696054 | 0.001153 | 0.001426 | 0.001371 | -43.214943 | 0.004619 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8708047974568776, -0.0078187560332895, 1.4408170580348958], [1.5690648839612242, 5.453170940876264, 1.721463461030965], [-0.0080731753796546, -0.0048712796758451, 5.926674124880844]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8820228722193915, -0.00936330588858221, 1.4452454825713432], [1.573814349275375, 5.512752000520174, 1.7206979291573548], [-0.022421041009317834, -0.019508228321605, 5.983273644805469]], "pbc": [true, true, true], "a":... | 0.001317 | 0.001426 | [
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mtgn_3058977_Mg7In1 | Mg7 In1 | Mg7 In1 | P-6m2 | 187 | 0.000079 | 2025-12-12 18:58:10 | 1,064 | 2.2043 | 3.09793 | 3.087739 | 0.89363 | 0.010191 | 0.883439 | 0.89363 | -13.391849 | 8.094655 | 6.228368 | 6.236099 | -13.67327 | 0.002598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.13707035984724, -0.0145360658693924, 0.0025454325094382], [0.0176533334619975, 5.468497233107332, -3.130207884784104], [-0.0029890719676762, -0.0231100845456573, 6.299775073123075]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.198228727216473, -0.013835393849834805, 0.0027053371863889094], [0.018739222921149816, 5.542263251321105, -3.1712993547523727], [-0.002872078826136847, -0.022540708791082047, 6.384015728478642]], "pbc": [true, true, t... | 6.853041 | 8.094655 | [
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mtgn_3570508_Hf2Cu3Pd2 | Hf2 Cu3 Pd2 | Hf4 Cu6 Pd4 | C2/m | 12 | 0.001 | 2025-12-12 23:38:56 | 1,064 | 3.729463 | 3.520654 | 4.319428 | 0.208809 | 0.798775 | 0.589965 | 0.798775 | -44.370581 | 2.44857 | 2.786485 | 2.456066 | -45.61084 | 0.013899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.556543168441832, 0.0006770731713294, -0.0033166345251832], [-1.7789827669835352, 4.400991379055252, -0.4680289365926718], [0.0026279252815673, 0.0307353363783196, 6.653344824599522]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4693886537668734, 0.000598522739049303, -0.002282212446236381], [-1.7356998004319055, 4.495807087428471, -0.43813215202346417], [0.004547286304403804, 0.11021472334873715, 6.9563891130984175]], "pbc": [true, true, tru... | 2.563707 | 2.786485 | [
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mtgn_3299983_Rb1Ga2Ag1Au2 | Rb1 Ga2 Ag1 Au2 | Rb1 Ga2 Ag1 Au2 | P-3m1 | 164 | 0.001773 | 2025-12-12 20:31:59 | 1,064 | 4.08537 | 4.095318 | 3.962269 | 0.009948 | 0.133048 | 0.1231 | 0.133048 | -17.429687 | 0.312322 | 0.312931 | 0.525431 | -17.735823 | 0.00487 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.497748847382869, -0.0010283876015197, 0.0016401543815678], [2.2501443785391357, 3.8955726121909504, 0.0016769485613893], [-0.0014821099184726, -0.0010117974584699, 8.138008243975202]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5368028754131435, -0.0011167848093555765, 0.002016751015282004], [2.269613192415293, 3.9282229237401247, 0.002371421827392773], [-0.0009655465050922704, -8.533230879673786e-05, 8.540294116473898]], "pbc": [true, true,... | 0.383561 | 0.525431 | [
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mtgn_3485739_Ba2Al2P3 | Ba2 Al2 P3 | Ba4 Al4 P6 | C2/m | 12 | 0.012514 | 2025-12-12 23:26:19 | 1,064 | 3.260104 | 3.262402 | 2.932859 | 0.002298 | 0.329542 | 0.327244 | 0.329542 | -33.041456 | 0.576868 | 0.530437 | 0.563972 | -33.189987 | 0.034968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.978913922658471, 0.0215636005355988, 1.212776297219315], [1.3545172066185003, 6.091591781759383, 2.7759073035738293], [-0.0008951559001547, 0.0711702623760468, 7.250910877270632]], "pbc": [true, true, true], "a": 4.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.97430719654154, 0.006365265138566942, 1.200223829038614], [1.397972765268993, 6.319652739120467, 2.5204943307703784], [-0.02590621146617409, -0.23119264332181444, 7.261879545531113]], "pbc": [true, true, true], "a": 4... | 0.557092 | 0.576868 | [
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0.1160334... | 6 | 6 | 0.388221 | 0.29097 | 0.377881 | 0.284949 | mattergen | mattergen_base |
mtgn_653298_Ca2Hg2Bi2 | Ca2 Hg2 Bi2 | Ca4 Hg4 Bi4 | Cmcm | 63 | -0.00001 | 2025-12-12 18:00:58 | 1,064 | 5.036376 | 5.457726 | 5.726355 | 0.42135 | 0.268629 | 0.689979 | 0.689979 | -15.043434 | 3.638459 | 2.059896 | 4.0379 | -15.563835 | 0.024247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.714962041253658, -0.0010113472046763, 0.0007413354272391], [0.0016849454199182, 4.42906326431209, -1.3288483798754978], [0.0025216554042795, 0.0315813491919252, 8.13591630388882]], "pbc": [true, true, true], "a": 4.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.811078188552101, -0.0017616116793535456, -0.0004360774314733325], [0.001359032974556422, 4.45440523278787, -1.337434486118845], [0.00047184896053249054, 0.0848948794880594, 8.366078868209364]], "pbc": [true, true, tru... | 3.245419 | 4.0379 | [
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0.03872128949... | 6 | 6 | 1.015508 | 2.852297 | 0.883492 | 2.859781 | mattergen | mattergen_base |
mtgn_651340_Cs1Tl1Pd1Cl4 | Cs1 Tl1 Pd1 Cl4 | Cs2 Tl2 Pd2 Cl8 | I-4m2 | 119 | 0.002257 | 2025-12-12 23:59:19 | 1,064 | 1.973815 | 1.927546 | 1.923131 | 0.046268 | 0.004415 | 0.050683 | 0.050683 | -23.50135 | 0.006612 | 0.005836 | 0.005746 | -23.491867 | 0.011428 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.246012158087211, -0.1636655695847036, -3.067787361890238], [-3.7857170827060243, 5.783652304487686, -0.8433048953531784], [-0.1013841866490761, 0.1798484311188897, 6.954351519341988]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.306781892130686, -0.010693776574822178, -2.9935729256399], [-3.7789439732117334, 5.770653947703051, -1.0218685151361866], [-0.010491119368743135, 0.02679362095825368, 6.972421445602261]], "pbc": [true, true, true], "a... | 0.006065 | 0.006612 | [
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-0.... | 6 | 6 | 0.181692 | 0.036244 | 0.188384 | 0.036995 | mattergen | mattergen_base |
mtgn_3173944_Ce3Y2Ru2 | Ce3 Y2 Ru2 | Ce6 Y4 Ru4 | C2/m | 12 | 0.001117 | 2025-12-13 01:05:57 | 1,064 | 4.346483 | 4.535778 | 4.658703 | 0.189295 | 0.122925 | 0.31222 | 0.31222 | -50.737343 | 4.79115 | 4.147503 | 4.568568 | -51.133003 | 0.018533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7446641651471513, -3.9427392305e-05, 0.0014231578169378], [-1.8729309627563357, 5.27598714088621, -1.9938357018629644], [-0.0012143752677124, 0.0323561897229224, 8.494436954318541]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.845800855252517, 0.00017052994483228768, 0.0011941302201001725], [-1.9230925033192092, 5.367948846850678, -2.00246822675695], [-0.001821968133056923, 0.0727395447318222, 8.637553785335097]], "pbc": [true, true, true],... | 4.502407 | 4.79115 | [
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mtgn_3634258_Y2Mg3In3 | Y2 Mg3 In3 | Y2 Mg3 In3 | Pmmm | 47 | 0.000008 | 2025-12-12 17:22:27 | 1,064 | 6.01839 | 5.870028 | 4.606957 | 0.148362 | 1.263071 | 1.411433 | 1.411433 | -27.795977 | 3.270094 | 3.178196 | 5.220062 | -28.728476 | 0.003289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.559208117494307, 0.0085571137054617, -0.0038391949603482], [-0.0088401183470223, 4.622953887872028, -0.0069404087379393], [0.0081304029561036, 0.0135164511141609, 9.018727906235817]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.586151573953737, 0.008479947781115207, -0.00410747899796119], [-0.009170093325710827, 4.73027223529845, -0.007345190035938676], [0.007627503883239211, 0.013010424830213684, 8.993643235295961]], "pbc": [true, true, tru... | 3.889451 | 5.220062 | [
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mtgn_1378215_Y3Nb1N4 | Y3 Nb1 N4 | Y6 Nb2 N8 | Cmmm | 65 | 0.006172 | 2025-12-12 21:16:44 | 1,064 | 1.510532 | 3.314476 | 2.033787 | 1.803944 | 1.280689 | 0.523255 | 1.803944 | -75.160881 | 0.851356 | 3.314732 | 4.116016 | -74.682259 | 0.00506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.315824794905403, -0.001113034569671, -0.0018126522044868], [0.0007816194022138, 5.46182992325928, -1.8917947938178845], [0.0031384737257392, 0.002540638539935, 5.780206013337456]], "pbc": [true, true, true], "a": 3.31... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3730877652286555, -0.0011320904981445084, -0.0018316576514965676], [0.0007770707721099608, 5.5134850464006435, -1.9185931874114235], [0.003187983894995163, -0.005865216983971455, 5.837747940005828]], "pbc": [true, tru... | 2.760701 | 4.116016 | [
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0.1135781... | 6 | 6 | 0.219109 | 2.155695 | 0.253282 | 2.286236 | mattergen | mattergen_base |
mtgn_3062573_Li1V2Cr1N4 | Li1 V2 Cr1 N4 | Li1 V2 Cr1 N4 | P2/m | 10 | 0.007546 | 2025-12-12 23:04:52 | 1,064 | 4.494917 | 4.370036 | 3.389483 | 0.124881 | 0.980553 | 1.105434 | 1.105434 | -68.682506 | 2.895026 | 3.522671 | 4.647214 | -69.301689 | 0.007974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.844770767693463, -0.0030538285026345, 0.0011193984483991], [0.0055691559928297, 4.674068618972097, -1.5391275971732978], [-0.0019419169276613, -0.0046944330492146, 4.884881884490556]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8941770652851484, -0.0029423923975131316, 0.0014370683474205252], [0.005769388954422054, 4.739528701908793, -1.5859756196000836], [-0.0014915619668731733, -0.006047637819864751, 5.03041261430494]], "pbc": [true, true,... | 3.688304 | 4.647214 | [
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0.056151... | 6 | 6 | 1.258714 | 0.828629 | 1.27868 | 0.835672 | mattergen | mattergen_base |
mtgn_3453528_Ga1Co1F5 | Ga1 Co1 F5 | Ga2 Co2 F10 | Immm | 71 | 0.008614 | 2025-12-12 23:57:17 | 1,064 | 0.705012 | 1.478625 | 1.38847 | 0.773613 | 0.090155 | 0.683458 | 0.773613 | -32.785117 | 0.555735 | 0.04724 | 0.084553 | -33.976215 | 0.01529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4563877677279633, -0.0018158722261142, 1.2996194890054424], [1.408306780187108, 4.812848478086447, 1.5014969183626101], [0.0067749596720495, 0.0192316934271307, 5.237265824716232]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4963686496196305, -0.0009653075050912311, 1.3136691081306995], [1.4307927658463286, 4.910539153127229, 1.5045304401864408], [-0.007686718036718712, -0.0025105369212268225, 5.332549963990329]], "pbc": [true, true, true... | 0.229176 | 0.555735 | [
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mtgn_633999_Pd2Cl6 | Pd2 Cl6 | Pd4 Cl12 | C2 | 5 | -0.000009 | 2025-12-12 21:03:01 | 1,064 | 3.269473 | 3.506189 | 2.611144 | 0.236716 | 0.895044 | 0.658329 | 0.895044 | -24.249657 | 0.657231 | 0.899866 | 0.302281 | -24.383421 | 0.06152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.110687718414109, 0.0564138754890799, -0.0552376471144547], [-2.719702812612415, 5.473918240904666, -0.0700794406534146], [-0.1073685104035782, -0.1884822311277243, 5.7380145851199345]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.208043164933005, -0.018622336140401544, 0.0010490624426690918], [-2.830668458190718, 5.527312026189259, -0.016092764803297688], [-0.031041377559657215, -0.064925188374942, 6.429967386058747]], "pbc": [true, true, true... | 0.619793 | 0.899866 | [
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0.044300702... | 6 | 6 | 0.487543 | 0.143949 | 0.595897 | 0.190408 | mattergen | mattergen_base |
mtgn_3596470_Mg1Ta1Pd6 | Mg1 Ta1 Pd6 | Mg1 Ta1 Pd6 | P4/mmm | 123 | -0.000004 | 2025-12-13 02:42:46 | 1,064 | 6.587325 | 6.584125 | 5.916386 | 0.0032 | 0.667739 | 0.670939 | 0.670939 | -49.015525 | 2.114273 | 2.113364 | 2.788408 | -48.594891 | 0.005549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9066194523064346, 0.0059858503544409, -0.0006979773087233], [-0.0060115021248412, 3.9080850677499854, -0.0058636230174646], [0.0003350316803135, 0.0118236459175297, 7.7981152987534985]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.970074543664441, 0.006113624404691733, -0.0004597388076564985], [-0.006076602962163343, 3.970031845991779, -0.006002383282057011], [0.0008432047170911378, 0.011995002006764741, 7.97018053058417]], "pbc": [true, true, ... | 2.338681 | 2.788408 | [
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0.05224... | 6 | 6 | 0.767384 | 2.068774 | 0.766955 | 1.957235 | mattergen | mattergen_base |
mtgn_984524_Be1Al2Te4 | Be1 Al2 Te4 | Be2 Al4 Te8 | I-42m | 121 | 0.003842 | 2025-12-12 23:24:32 | 1,064 | 2.914321 | 2.909512 | 2.853618 | 0.00481 | 0.055893 | 0.060703 | 0.060703 | -26.319216 | 0.023865 | 0.023612 | 0.020938 | -26.547527 | 0.025606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.529960077292261, -0.0134528391387374, -2.1129133884374776], [-0.8021925994513996, 5.463537524707311, -2.1358008481607316], [-0.308474368268763, -0.3287125164865068, 7.4599769874935475]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.624918804292154, -0.0018340566244802194, -2.115629430812116], [-0.8079608925414927, 5.550796304934085, -2.148210675646689], [-0.21197064104791005, -0.2283447899596175, 7.7355735995412145]], "pbc": [true, true, true], ... | 0.022805 | 0.023865 | [
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0.0593337699... | 1 | 1 | 0.182994 | 0.015914 | 0.198163 | 0.077812 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_651592_Ba1Cd1Ge1S4 | Ba1 Cd1 Ge1 S4 | Ba2 Cd2 Ge2 S8 | I222 | 23 | 0.004249 | 2025-12-13 02:47:13 | 1,064 | 2.433142 | 2.532412 | 2.463349 | 0.099269 | 0.069062 | 0.030207 | 0.099269 | -30.393833 | 0.00896 | 0.010405 | 0.009438 | -30.676607 | 0.008433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.068445988441217, 0.0072227071987932, -1.7164507821951929], [-3.635042496742355, 4.93309524458487, -1.4982420918966453], [-0.0152553380217493, -0.0039746471927565, 6.306528310286574]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.140816995401283, 0.01229611849559635, -1.7206444622828485], [-3.681935435374711, 4.982704278784229, -1.5288095531270773], [-5.9486968894580804e-05, -0.010555495393497673, 6.376296368020456]], "pbc": [true, true, true]... | 0.009601 | 0.010405 | [
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0.02... | 6 | 6 | 0.085898 | 0.056964 | 0.084889 | 0.061661 | mattergen | mattergen_base |
mtgn_607538_Cs1Rb1O4 | Cs1 Rb1 O4 | Cs2 Rb2 O8 | Cmmm | 65 | 0.001205 | 2025-12-12 18:35:12 | 1,064 | 1.471624 | 1.427472 | 1.256788 | 0.044152 | 0.170684 | 0.214836 | 0.214836 | -26.327142 | 0.035743 | 0.037094 | 0.052117 | -26.812927 | 0.003159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712223659290803, 0.0254185896180167, 0.0010555209644388], [-0.7409045324979497, 4.650631328957803, -0.0032392272121292], [-0.0017340130769038, 0.0009877933209123, 6.133405565072023]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.765404741664974, -0.01521964886006021, 0.0015937195101271206], [-0.7896311968037099, 4.698421243099127, -0.0030314513573303833], [-0.0010629647365511935, 0.001395214915536366, 6.130350789647091]], "pbc": [true, true, ... | 0.041651 | 0.052117 | [
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-0.133... | 6 | 6 | 0.379902 | -0.018967 | 0.3687 | -0.023001 | mattergen | mattergen_base |
mtgn_3321951_Rb2In2Hg1As2 | Rb2 In2 Hg1 As2 | Rb4 In4 Hg2 As4 | C2/m | 12 | null | 2025-12-13 03:44:54 | 1,064 | 3.274931 | 2.588408 | 3.402837 | 0.686523 | 0.814429 | 0.127906 | 0.814429 | -18.687667 | 0.548882 | 0.981047 | 0.649076 | -19.363832 | 0.03882 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.22454109543097, -0.0101869526580629, 1.0575370961204156], [2.209701902546679, 5.44113511531888, 0.1762671969558418], [-0.5516674864516523, -0.3259410706198475, 11.131427814990595]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.356271961997866, -0.008240962811194566, 1.09509153179455], [2.24983965100907, 5.505858909156668, 0.3080340671398708], [-0.4347352823606796, -0.10284680775026313, 10.994159100187177]], "pbc": [true, true, true], "a": 4... | 0.726335 | 0.981047 | [
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-0.0338521958... | 6 | 6 | 1.336369 | 0.796035 | 1.421639 | 0.78666 | mattergen | mattergen_base |
mtgn_3485605_Li2Hg2Pd3 | Li2 Hg2 Pd3 | Li4 Hg4 Pd6 | Cm | 8 | -0.000939 | 2025-12-13 00:15:17 | 1,064 | 3.913355 | 3.080979 | 2.972878 | 0.832376 | 0.108101 | 0.940477 | 0.940477 | -22.157525 | 3.802913 | 3.36002 | 3.118173 | -22.569363 | 0.008451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9613695711435386, 0.0038121294787985, -0.004222246502766], [-1.981516629841139, 4.380229912864027, -0.5942268452257252], [-0.0010155171179622, -0.0175805365349312, 6.342119739701937]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.049579644631547, 0.0028236155696938926, -0.0017069674047131766], [-2.0271906199048946, 4.356456119623217, -0.6693805996577361], [0.003327081970131789, -0.08482276126881708, 6.625789395678203]], "pbc": [true, true, tru... | 3.427035 | 3.802913 | [
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-0.003... | 6 | 6 | 0.427772 | 1.087107 | 0.42627 | 1.098524 | mattergen | mattergen_base |
mtgn_2942685_Y6Te2 | Y6 Te2 | Y12 Te4 | Cmcm | 63 | 0.000032 | 2025-12-13 01:33:22 | 1,064 | 4.337137 | 4.730282 | 4.203277 | 0.393145 | 0.527005 | 0.13386 | 0.527005 | -50.33971 | 2.206594 | 2.87022 | 3.058911 | -50.464699 | 0.012296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9478101885011143, -0.0008043591005649, -0.0011792144617959], [-1.9741101170512565, 5.9966432679179205, 0.0035748710517936], [0.0026927962964949, -0.004105452679356, 9.684832787668174]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.969158443589378, -0.00044316966613346006, -0.0012098648092265234], [-1.9842110002804303, 6.121359104694368, 0.003276752585694194], [0.00269508970665608, -0.0047987415368266, 9.898677181913081]], "pbc": [true, true, tr... | 2.711908 | 3.058911 | [
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0.023214... | 6 | 6 | 0.221357 | 1.84047 | 0.199294 | 1.853305 | mattergen | mattergen_base |
mtgn_3694785_Li2Mg1Sn2Pd2 | Li2 Mg1 Sn2 Pd2 | Li6 Mg3 Sn6 Pd6 | R-3m | 166 | 0.000008 | 2025-12-13 00:10:46 | 1,064 | 4.207692 | 3.549087 | 3.223587 | 0.658605 | 0.3255 | 0.984105 | 0.984105 | -27.548413 | 2.209156 | 3.103855 | 3.252293 | -27.834805 | 0.01265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.503514063755307, -0.000690588557164, -0.0081859706389166], [-2.253619255268243, 3.6919031877697055, -1.406103722652913], [0.0123535738951916, -0.0310506468478705, 7.162484761737223]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.580152122186879, -0.00098850305428005, -0.005672231594378393], [-2.2930454250276444, 3.6902219302074575, -1.4298834224949926], [0.016757468255605916, -0.033451911230992545, 7.270109520370612]], "pbc": [true, true, tru... | 2.855102 | 3.252293 | [
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0.025... | 6 | 6 | 0.465045 | 0.75129 | 0.406494 | 0.69109 | mattergen | mattergen_base |
mtgn_652050_Cd1Au2O4 | Cd1 Au2 O4 | Cd2 Au4 O8 | Cmmm | 65 | 0.017449 | 2025-12-12 21:34:28 | 1,064 | 2.506251 | 2.583931 | 2.852082 | 0.07768 | 0.268151 | 0.345831 | 0.345831 | -29.219437 | 0.01987 | 0.019989 | 0.039638 | -29.489975 | 0.022391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517950848574306, 0.0306569679551283, 0.0041651152539069], [-0.4859001303323542, 4.490944857833047, -0.0075655484483303], [0.0005388031737623, 0.0054987955702959, 5.616083095366809]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617219494998283, 0.006780760033234466, 0.00502347075028986], [-0.5209802484688317, 4.588091630282303, -0.00873796522823371], [0.001499923123256385, 0.004429580752998161, 5.723770873158018]], "pbc": [true, true, true],... | 0.026499 | 0.039638 | [
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mtgn_3312655_Li2Ce1Ag2Ge2 | Li2 Ce1 Ag2 Ge2 | Li6 Ce3 Ag6 Ge6 | R-3m | 166 | -0.000624 | 2025-12-13 00:26:56 | 1,064 | 5.44828 | 5.433839 | 4.573224 | 0.014442 | 0.860615 | 0.875057 | 0.875057 | -27.225345 | 3.459055 | 3.296923 | 4.202342 | -27.639265 | 0.012898 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.230063306121065, 0.0015781118267658, 1.1923345682205067], [1.9423777849653683, 3.758402880950225, 1.193362312137116], [0.0606067735339254, 0.0372497274919039, 7.926974337685726]], "pbc": [true, true, true], "a": 4.394... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2671186104677545, 0.003883829408369038, 1.1996599414218128], [1.9616442937277363, 3.7890836380021176, 1.199934515047214], [-0.007906505660121941, -0.006121645428405794, 8.220826976453077]], "pbc": [true, true, true], ... | 3.652773 | 4.202342 | [
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0.01885998... | 6 | 6 | 0.220547 | 1.444999 | 0.230435 | 1.43793 | mattergen | mattergen_base |
mtgn_1289014_Na3Sb1O3 | Na3 Sb1 O3 | Na6 Sb2 O6 | Cm | 8 | 0.013823 | 2025-12-13 03:07:22 | 1,064 | 1.918498 | 1.918029 | 1.844974 | 0.000469 | 0.073055 | 0.073524 | 0.073524 | -33.471229 | 0.005864 | 0.005918 | 0.005474 | -33.223118 | 0.025351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7897257736351255, 0.120273300916421, -2.461566624760688], [-0.7229217243353702, 4.731608818689175, -2.464697464570634], [-0.2650427425071015, -0.3062199369626976, 5.744925213070358]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.693225603746045, 0.006990454577318974, -2.4353328828433374], [-0.8197372301683052, 4.617874460374053, -2.442936327728252], [0.01959030577302905, 0.02883838569104428, 6.239836447445618]], "pbc": [true, true, true], "a"... | 0.005752 | 0.005918 | [
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... | 0 | 0 | 0.138419 | 0.012167 | 0.08663 | -0.035105 | mattergen | mattergen_base |
mtgn_3143868_Ir2S2Br2 | Ir2 S2 Br2 | Ir2 S2 Br2 | Pmmn | 59 | 0.000001 | 2025-12-12 21:30:26 | 1,064 | 2.910068 | 4.061995 | 2.430354 | 1.151927 | 1.631641 | 0.479714 | 1.631641 | -31.207427 | 0.038676 | 7.922449 | 0.01794 | -31.204187 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6096724915127396, -5.67597820438e-05, -0.0078277157883078], [0.0002684546218928, 4.6022470061045455, -0.0158112147490081], [-0.0006372746340677, 0.0236979292019644, 12.001464401858769]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6075936696583284, -0.00012258051662497073, -0.004014941990043024], [0.0001462175754742139, 4.7295933862986885, -0.013360182173740477], [0.004627498625741365, 0.022279201421490487, 8.64370901507335]], "pbc": [true, tru... | 2.659688 | 7.922449 | [
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0.064826... | 6 | 6 | 0.898456 | 0.261402 | 0.90158 | 0.282483 | mattergen | mattergen_base |
mtgn_3586244_Li1Y2Sb4Au1 | Li1 Y2 Sb4 Au1 | Li1 Y2 Sb4 Au1 | P-4m2 | 115 | null | 2025-12-12 20:14:22 | 1,064 | 3.88458 | 3.869865 | 5.069194 | 0.014715 | 1.199329 | 1.184614 | 1.199329 | -40.661601 | 2.436261 | 2.457592 | 1.445486 | -40.641521 | 0.006815 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255737227223736, -0.0004617426837447, 0.001713619189297], [0.0004414735643103, 4.2548044339598565, 0.000635592857365], [-0.0041591570045104, -0.0002492587516276, 10.435904301396318]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319670753164307, -0.0004564096295073526, 0.00174430377303114], [0.0004603699418964215, 4.318973332328029, 0.00020816779120168616], [-0.004184025245428413, -0.001316048750544285, 10.533181914814387]], "pbc": [true, tru... | 2.113113 | 2.457592 | [
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0.... | 6 | 6 | 0.249292 | 1.872582 | 0.237683 | 2.006269 | mattergen | mattergen_base |
mtgn_3397632_Hf4C2S1 | Hf4 C2 S1 | Hf12 C6 S3 | R-3m | 166 | 0.006062 | 2025-12-13 01:51:35 | 1,064 | 5.206759 | 5.15955 | 5.599195 | 0.047209 | 0.439645 | 0.392436 | 0.439645 | -69.548021 | 3.095842 | 3.193815 | 2.143638 | -69.459335 | 0.001566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.286513460654945, 0.0028942469201027, 0.4853637736648228], [1.6044724108504205, 2.8685137505758496, 0.4841369536219796], [0.0010849605281704, 0.0053749865149422, 11.352610501960815]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.312348720534663, 0.003323699027464455, 0.48920685855324075], [1.6174420098818183, 2.8907920079719047, 0.48795924067010893], [-0.0013222226267008504, 0.003961728578513465, 11.458868218154775]], "pbc": [true, true, true... | 2.811098 | 3.193815 | [
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0.22283... | 6 | 6 | 0.531799 | 2.321465 | 0.544443 | 2.35935 | mattergen | mattergen_base |
mtgn_3527296_Li2Ca2Ag1Au1 | Li2 Ca2 Ag1 Au1 | Li2 Ca2 Ag1 Au1 | P4mm | 99 | 0.000202 | 2025-12-12 18:15:01 | 1,064 | 2.835161 | 2.835087 | 4.174455 | 0.000075 | 1.339368 | 1.339294 | 1.339368 | -16.178833 | 4.00173 | 4.008942 | 3.146423 | -16.478584 | 0.013649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2619947594279095, -0.0001714792282473, -0.0002634616009668], [2.39108009308e-05, 4.262829532391599, -0.0004849126451952], [0.0004829188567848, 0.0014423346637702, 7.419074209159441]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2896133848518, -9.405957889820231e-05, -0.00031530215472988797], [0.00010258092888810524, 4.287235387321495, -0.0007178867450072033], [0.00042664117096276625, 0.0011161152521158675, 7.735402974480479]], "pbc": [true, ... | 3.719032 | 4.008942 | [
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-0.021... | 6 | 6 | 0.644548 | 2.842382 | 0.613332 | 2.901786 | mattergen | mattergen_base |
mtgn_3379624_Mg1Re1O4F1 | Mg1 Re1 O4 F1 | Mg2 Re2 O8 F2 | I-4m2 | 119 | null | 2025-12-13 04:43:19 | 1,064 | 2.021565 | 2.071069 | 2.062626 | 0.049505 | 0.008443 | 0.041062 | 0.049505 | -50.785274 | 0.004872 | 0.005287 | 0.005212 | -50.99157 | 0.004822 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.712469703548818, -0.0054231356590773, 1.5066048570698223], [1.8659146794683426, 4.997666528447328, 0.7472517862052653], [-0.0217297103487452, 0.0068570079542391, 5.386868610996275]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7314639208886624, -0.005954865748600821, 1.5158747392490937], [1.8747040748713262, 5.038846551502929, 0.7521002033257919], [-0.026115866050116766, 0.0072077292092737905, 5.4305363948834]], "pbc": [true, true, true], "... | 0.005124 | 0.005287 | [
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mtgn_724335_Cs3Rb1Be1Sb2 | Cs3 Rb1 Be1 Sb2 | Cs6 Rb2 Be2 Sb4 | Cm | 8 | null | 2025-12-13 01:41:31 | 1,064 | 2.576455 | 2.681882 | 2.861771 | 0.105427 | 0.179889 | 0.285315 | 0.285315 | -17.7766 | 0.042694 | 0.048921 | 0.061099 | -17.94673 | 0.061289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.216286816534097, -0.0114437126909627, 2.3442553269160924], [3.125527396517374, 6.1172352949848845, 1.1595707008260747], [0.140512700592918, 0.048520599157862, 9.032241366698614]], "pbc": [true, true, true], "a": 6.643... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1637721245222306, -0.011942219240792059, 2.3375619899426097], [3.1259524047895906, 5.932509999884255, 1.0839024093252518], [-0.12498297561757783, -0.04665129919090479, 9.705047003689453]], "pbc": [true, true, true], "... | 0.050905 | 0.061099 | [
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mtgn_2851546_Li1Y4Al3 | Li1 Y4 Al3 | Li2 Y8 Al6 | Cmmm | 65 | 0.000716 | 2025-12-12 20:33:09 | 1,064 | 5.165944 | 5.155442 | 5.19403 | 0.010502 | 0.038587 | 0.028086 | 0.038587 | -41.671562 | 2.482354 | 1.992031 | 1.876125 | -41.711899 | 0.021217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.988676727406892, 0.1751225711403615, -1.6391308412422205], [-0.9946701045715451, 3.795788186807408, -3.2285595243980567], [0.0043740574444173, 0.0230063892080186, 8.023726868262667]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.065062146916447, 0.1751199741665413, -1.6300976356827666], [-1.0184065333730534, 3.840013371012435, -3.246438995640378], [0.032629473688836834, 0.04492075475198942, 8.084936040201551]], "pbc": [true, true, true], "a":... | 2.116837 | 2.482354 | [
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0.018353... | 6 | 6 | 0.404125 | 2.177902 | 0.374255 | 2.114715 | mattergen | mattergen_base |
mtgn_3700832_H5S1N1 | H5 S1 N1 | H10 S2 N2 | Cm | 8 | -0.00372 | 2025-12-12 22:17:00 | 1,064 | 1.737068 | 1.802889 | 1.784519 | 0.065821 | 0.01837 | 0.047451 | 0.065821 | -31.703808 | 0.00213 | 0.002912 | 0.00269 | -31.777142 | 0.021916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7741297072605997, -0.0261045042807478, -1.746098599097953], [-1.6820644532447513, 4.331584574274477, 0.9779996933356371], [0.0689223327210466, -0.00488181486639, 4.738892975146474]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097109945682495, -0.04643349097044795, -1.904201579170067], [-1.8471706765755485, 4.363614686775501, 1.0731053808986266], [-0.06163403341617347, 0.014982429854153545, 4.874745282365497]], "pbc": [true, true, true], "a... | 0.002577 | 0.002912 | [
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-0.0032... | 6 | 6 | 0.126931 | 0.069813 | 0.122397 | 0.062382 | mattergen | mattergen_base |
mtgn_3179796_Mg2Be2Te4 | Mg2 Be2 Te4 | Mg2 Be2 Te4 | Pmn2_1 | 31 | 0.007384 | 2025-12-12 19:13:21 | 1,064 | 2.71801 | 2.772127 | 2.722216 | 0.054117 | 0.049911 | 0.004206 | 0.054117 | -27.526452 | 0.013282 | 0.013726 | 0.012618 | -27.569212 | 0.008068 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.187230258068572, -0.0014517038440721, 0.0007256492014113], [-9.30927289149e-05, 7.598222074220224, 0.0011612300133988], [0.0021376603565667, -0.0008058325740671, 6.859562853663253]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.225078339727448, -0.00031923845092900606, -0.00022672522579071414], [0.00198225288864621, 7.678245907424429, 0.001247903649479921], [0.0005865721433141465, -0.000741928069336849, 6.9078132324816455]], "pbc": [true, tr... | 0.013209 | 0.013726 | [
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0.038... | 1 | 1 | 0.030026 | -0.03873 | 0.008838 | -0.035235 | mattergen | mattergen_base |
mtgn_3500168_Mg1Mn2Be1S4 | Mg1 Mn2 Be1 S4 | Mg2 Mn4 Be2 S8 | I-42m | 121 | null | 2025-12-12 23:12:06 | 1,064 | 2.463064 | 2.430365 | 2.23233 | 0.032699 | 0.198035 | 0.230734 | 0.230734 | -43.819107 | 4.188685 | 4.081712 | 3.192068 | -46.905266 | 0.048706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.755164926737974, 0.0001678060130185, -2.145789453192563], [-0.968943293935825, 4.654759242311324, -2.1465221971758877], [-0.0870272544078994, -0.1054053075382902, 6.145545408941515]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.986038294856614, 0.00016613022460006737, -2.25093465072271], [-1.016254360294738, 4.882219132692313, -2.252273312854528], [-0.00023168811555137952, 0.0006895536732780535, 6.648461184500931]], "pbc": [true, true, true]... | 3.820822 | 4.188685 | [
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0.059730427... | 6 | 6 | 0.137413 | 0.100248 | 0.415464 | 0.114411 | mattergen | mattergen_base |
mtgn_725259_Cs3Sb1N4 | Cs3 Sb1 N4 | Cs6 Sb2 N8 | C2/m | 12 | null | 2025-12-13 02:15:49 | 1,064 | 1.522378 | 1.865097 | 1.568117 | 0.34272 | 0.29698 | 0.04574 | 0.34272 | -41.530835 | 2.700414 | 2.343926 | 2.498378 | -41.431545 | 0.015847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.242766601791298, 0.0204872146652573, 0.0108648854314854], [3.1173236560629642, 5.54945505155289, 0.1069365630844934], [0.0150994591402539, 0.1191819001691857, 7.498872042365886]], "pbc": [true, true, true], "a": 6.242... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.300453952911854, 0.13291825397874932, 0.08251437771331468], [3.2487438664301336, 5.544431101382009, 0.15689789445007427], [0.10310641455344492, 0.1333192839147455, 7.667755612925905]], "pbc": [true, true, true], "a": ... | 2.514239 | 2.700414 | [
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-0.0263... | 6 | 6 | 0.477031 | 0.11031 | 0.477165 | 0.108365 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3528805_Rb2Sn4 | Rb2 Sn4 | Rb4 Sn8 | Immm | 71 | 0.000081 | 2025-12-12 18:52:48 | 1,064 | 4.935543 | 3.764498 | 3.70871 | 1.171045 | 0.055788 | 1.226833 | 1.226833 | -18.347604 | 2.737277 | 0.582534 | 0.701093 | -19.110001 | 0.013622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.334272366187322, -0.0089355639946908, -1.2074321777729617], [-0.9482918996294522, 6.707996021691552, -3.465574290625948], [-0.0822900161511184, -0.1499616372261139, 8.097880787359086]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542149725779039, -0.00941226797867698, -1.2673846168203529], [-0.9801684741101535, 6.888681638678095, -3.5876444686991467], [-0.16660469113886853, -0.25369094171932344, 8.21247379608038]], "pbc": [true, true, true], "... | 1.340302 | 2.737277 | [
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0.03002... | 1 | 1 | 0.623119 | 2.493159 | 0.601388 | 2.519651 | mattergen | mattergen_base |
mtgn_3668006_Ca4I2N2 | Ca4 I2 N2 | Ca8 I4 N4 | Amm2 | 38 | 0.008073 | 2025-12-12 21:16:32 | 1,064 | 2.400535 | 2.331485 | 2.429066 | 0.06905 | 0.09758 | 0.028531 | 0.09758 | -36.273614 | 0.012914 | 0.011066 | 0.012618 | -36.695724 | 0.061964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6744819197237506, 0.0029584249899196, -0.571480490462974], [-0.0030355965152913, 5.02172819466137, 0.0034151260194944], [-0.1815345351696557, -0.0086975136748806, 10.820191928053406]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6867087737956443, 0.0027631627159398053, -0.5745713728165978], [-0.0032154388251178128, 4.98644449261975, 0.003894945415285719], [-0.007161932444336186, -0.007753151898816802, 12.002365789600619]], "pbc": [true, true,... | 0.012199 | 0.012914 | [
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0.06... | 6 | 6 | 0.23044 | 0.713723 | 0.215903 | 0.7169 | mattergen | mattergen_base |
mtgn_3679131_Ta1Br7 | Ta1 Br7 | Ta1 Br7 | P1 | 1 | 0.002954 | 2025-12-12 18:01:07 | 1,064 | 3.130832 | 2.222924 | 2.328647 | 0.907909 | 0.105724 | 0.802185 | 0.907909 | -28.93946 | 0.053021 | 0.017005 | 0.022309 | -28.850101 | 0.050519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.804549952482154, 0.0279868841446877, -3.0181883198698776], [-1.529010875884014, 6.525681673281011, 0.2656143382536176], [0.2252410018845259, 0.0588527956505804, 7.721045897214073]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.167369099749004, -0.00028794280644056, -3.4384930521447834], [-1.6620443593085343, 6.9886475804777, 0.3019489386413252], [0.03118978595997054, 0.027911742123190884, 8.395691065388236]], "pbc": [true, true, true], "a":... | 0.030778 | 0.053021 | [
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0.0449... | 6 | 6 | 0.231079 | 0.029517 | 0.280556 | 0.047758 | mattergen | mattergen_base |
mtgn_3532110_Rb1Sb1O1F4 | Rb1 Sb1 O1 F4 | Rb2 Sb2 O2 F8 | C2/m | 12 | 0.005827 | 2025-12-13 02:27:16 | 1,064 | 1.637621 | 1.555957 | 1.583983 | 0.081664 | 0.028026 | 0.053638 | 0.081664 | -33.533406 | 0.001588 | 0.001382 | 0.001357 | -33.928215 | 0.041674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.85359644777084, 0.0040736303080994, -0.0020296512534668], [-1.9256825103564619, 4.424040338799493, -2.252349645113841], [0.0048732944014435, -0.0984591425834319, 6.910990954095466]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8629644927791684, 0.00035500626572265487, -0.0025073480712080065], [-1.9347002803309798, 4.676182820825448, -2.4878103441314425], [0.004534934403234458, -0.3421925297746281, 7.174855579891437]], "pbc": [true, true, tr... | 0.001442 | 0.001588 | [
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mtgn_2935165_Ba1Os1O5 | Ba1 Os1 O5 | Ba3 Os3 O15 | R32 | 155 | -0.001947 | 2025-12-12 23:18:17 | 1,064 | 2.5833 | 3.283846 | 2.595398 | 0.700547 | 0.688448 | 0.012099 | 0.700547 | -48.739438 | 0.027136 | 0.055194 | 0.028127 | -48.860813 | 0.025147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.860592934438889, 0.0056850564364381, -1.635316155527566], [-2.877170003965406, 4.7149143427054945, -0.4915720548642439], [-0.9992871409511705, -0.0860241243893769, 5.070443363143838]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.82581583526949, 0.006069491933396646, -1.6236323618356217], [-2.863176973585221, 4.788710072459593, -0.5084620406070264], [-0.947973176804164, -0.06713381474362312, 5.165574395076394]], "pbc": [true, true, true], "a":... | 0.036819 | 0.055194 | [
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... | 6 | 0 | 0.491798 | 0.149009 | 0.354731 | 0.027029 | mattergen | mattergen_base |
mtgn_1299679_Li2Hf2Sb2 | Li2 Hf2 Sb2 | Li2 Hf2 Sb2 | P4/nmm | 129 | 0.004076 | 2025-12-12 17:48:51 | 1,064 | 6.158796 | 6.14705 | 2.258527 | 0.011746 | 3.888523 | 3.900269 | 3.900269 | -35.030326 | 3.706301 | 3.720728 | 1.963426 | -35.101067 | 0.005983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8428650450078874, 0.0025714768144817, -0.0018301614835621], [-0.0025972764007898, 3.842456539977338, -0.0027528128169895], [0.0042685243384652, 0.0062150960418449, 7.772824466482648]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.933661774205869, 0.002634050673268786, -0.0020622195639706836], [-0.0026575695615293554, 3.93444824080664, -0.002971652304092841], [0.0038772434636533243, 0.005895268371012521, 7.757925925628024]], "pbc": [true, true,... | 3.130152 | 3.720728 | [
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0.0185837... | 6 | 6 | 0.245636 | 1.681384 | 0.230715 | 1.750087 | mattergen | mattergen_base |
mtgn_1358430_Rb2Si2H2 | Rb2 Si2 H2 | Rb4 Si4 H4 | C2/m | 12 | 0.002233 | 2025-12-12 17:49:09 | 1,064 | 2.498038 | 2.378226 | 2.593124 | 0.119812 | 0.214898 | 0.095086 | 0.214898 | -19.509102 | 0.131123 | 0.793196 | 0.363307 | -20.079521 | 0.03002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9384251413708142, 0.016736263737753, -0.8307593540919034], [-2.1086275865711666, 4.979271755335764, -0.400945647804531], [-0.0219288523210837, -0.8408302315439656, 9.391679363249104]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.029694381611379, -0.005475881733025922, -0.849772507277853], [-2.1574844640932316, 5.112014346541822, -0.27170526721733124], [-0.08001402805297055, -0.6513640925622234, 9.315005254695548]], "pbc": [true, true, true], ... | 0.429209 | 0.793196 | [
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mtgn_3454792_Rb2Zn2Te3 | Rb2 Zn2 Te3 | Rb4 Zn4 Te6 | C2/m | 12 | 0.008485 | 2025-12-12 22:02:24 | 1,064 | 2.622598 | 2.814298 | 2.559064 | 0.1917 | 0.255234 | 0.063534 | 0.255234 | -18.276027 | 0.253222 | 0.057208 | 0.043688 | -18.809404 | 0.023516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.49220432852174, -0.0079413992208568, -0.0016922485864245], [-2.233603397248233, 7.17410449547585, -2.0129289093248883], [-0.0108721619055809, -0.0214828884943509, 8.292901383136169]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.66704823441865, -0.00748717406016217, 0.00033917652003051464], [-2.3203576645096113, 7.39360819362266, -1.928339464754345], [-0.007277657384386138, 0.05545686055021922, 8.21894633330749]], "pbc": [true, true, true], "... | 0.118039 | 0.253222 | [
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mtgn_772102_Be1Ga2S4 | Be1 Ga2 S4 | Be1 Ga2 S4 | P-42m | 111 | 0.000665 | 2025-12-13 00:27:44 | 1,064 | 2.683658 | 2.635813 | 2.635662 | 0.047844 | 0.000152 | 0.047996 | 0.047996 | -31.481653 | 0.010881 | 0.010604 | 0.010605 | -31.851528 | 0.013199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9983136885436625, -0.0003022019437731, 0.0028262511685085], [0.0015831656111744, 5.169836145065419, 0.0040684058747428], [-0.003787150040177, -0.0026349053833457, 5.169876937377716]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.987427709913718, -0.0013041585068501382, 0.003090722099642546], [0.0005484718082912246, 5.246527092190218, 0.0035350968803383263], [-0.0035441654298709727, -0.00326655778609104, 5.246074752613229]], "pbc": [true, true... | 0.010696 | 0.010881 | [
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0.00... | 6 | 6 | 0.002681 | 0.064813 | 0.002728 | 0.071907 | mattergen | mattergen_base |
mtgn_3451933_Sn1P2N4 | Sn1 P2 N4 | Sn2 P4 N8 | I-4 | 82 | 0.010123 | 2025-12-13 02:37:12 | 1,064 | 2.644471 | 2.630974 | 2.618037 | 0.013497 | 0.012936 | 0.026433 | 0.026433 | -49.242597 | 0.011231 | 0.011061 | 0.010943 | -49.222469 | 0.008958 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.405618008413282, -0.0030047392162822, -2.5156099339040625], [-1.4311912755855234, 4.1678329368716565, -2.5103839653054396], [-0.0547322526795559, -0.0810897355588362, 5.024660950256368]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4196304208069765, -0.0028214086705248887, -2.5223510857980336], [-1.4353415739084523, 4.180423623598116, -2.5167266604666554], [-0.044469354120269554, -0.06629266166449761, 5.056395510029719]], "pbc": [true, true, tru... | 0.011078 | 0.011231 | [
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-0.0719... | 6 | 6 | 0.148017 | -0.020961 | 0.157539 | -0.023553 | mattergen | mattergen_base |
mtgn_3159178_Na2Ce1As2Pd2 | Na2 Ce1 As2 Pd2 | Na6 Ce3 As6 Pd6 | R-3m | 166 | -0.000686 | 2025-12-12 21:52:29 | 1,064 | 4.965042 | 4.993561 | 4.190752 | 0.028519 | 0.802809 | 0.77429 | 0.802809 | -33.361047 | 3.239328 | 3.299038 | 1.839729 | -33.444618 | 0.025539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.244017389510561, 0.0007833741242737, 1.024943790594388], [1.9968057411235411, 3.74469283941826, 1.024614476757117], [0.1315324967501202, 0.0789683002229681, 8.76618050248878]], "pbc": [true, true, true], "a": 4.366027... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2779499593580494, 0.0007535734378478783, 1.0328412174127155], [2.0126755323267687, 3.7755423128710164, 1.03277098481489], [0.018536158139295347, 0.011738329485659723, 9.30655875386357]], "pbc": [true, true, true], "a"... | 2.792699 | 3.299038 | [
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mtgn_2854613_Ce2Pt2I2 | Ce2 Pt2 I2 | Ce2 Pt2 I2 | P-3m1 | 164 | null | 2025-12-12 17:35:25 | 1,064 | 4.025139 | 4.029267 | 3.227929 | 0.004128 | 0.801338 | 0.79721 | 0.801338 | -33.733972 | 0.710385 | 0.713368 | 0.31277 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.249724018623679, -0.0008802547524419, 0.0021167532830485], [-2.127309671249274, 3.6830876844533798, 0.0017722675022385], [0.0045547398355564, 0.0057745605508505, 11.670294974933064]], "pbc": [true, true, true], "a": 4... | null | 0.578841 | 0.713368 | null | [
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0.0673... | null | 6 | null | null | 0.225693 | 1.227082 | mattergen | mattergen_base |
mtgn_758110_Ce2Cr2C3 | Ce2 Cr2 C3 | Ce4 Cr4 C6 | C2/m | 12 | 0.000015 | 2025-12-12 23:12:16 | 1,064 | 4.500308 | 3.926105 | 4.7885 | 0.574203 | 0.862395 | 0.288192 | 0.862395 | -60.047847 | 4.0661 | 3.822682 | 3.617876 | -60.675709 | 0.010945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.272379027559468, -0.0013547550215366, -0.0026412451792976], [-1.6356592364736786, 4.402458641593254, -2.6856158134485266], [0.0039767492794391, -0.004797591943771, 6.362331998266907]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.297696483423271, -0.0015971333153838036, -0.0028686374985514053], [-1.6484377216393358, 4.446478598069692, -2.692461893660888], [0.003576727996454432, -0.0038510924586973956, 6.380502632819739]], "pbc": [true, true, t... | 3.835553 | 4.0661 | [
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0.1634623... | 6 | 6 | 1.086312 | 0.978473 | 1.076447 | 0.975735 | mattergen | mattergen_base |
mtgn_3433214_Ba1Li2Ag2Sb2 | Ba1 Li2 Ag2 Sb2 | Ba3 Li6 Ag6 Sb6 | R-3m | 166 | 0.000011 | 2025-12-13 00:47:56 | 1,064 | 5.237565 | 5.303527 | 4.486608 | 0.065963 | 0.816919 | 0.750957 | 0.816919 | -23.681159 | 0.559182 | 0.618305 | 0.403423 | -23.900269 | 0.002189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.552641067545917, -0.0006138523122223, 1.2232089156131374], [2.110295320086956, 4.033103869249473, 1.22392732686035], [-0.0054502658026727, -0.0038785838487042, 9.099741688973394]], "pbc": [true, true, true], "a": 4.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.622191169128007, 0.0012795571584692969, 1.2417245677201432], [2.144300336033205, 4.094469229242192, 1.242153211992751], [-0.02593955858397602, -0.016985429585475734, 9.313387033158701]], "pbc": [true, true, true], "a"... | 0.52697 | 0.618305 | [
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0.01121... | 6 | 6 | 0.27082 | 0.401969 | 0.257574 | 0.34475 | mattergen | mattergen_base |
mtgn_3387381_Ti1Hg1F6 | Ti1 Hg1 F6 | Ti1 Hg1 F6 | P312 | 149 | 0.000511 | 2025-12-12 18:07:48 | 1,064 | 1.867677 | 1.824778 | 1.824257 | 0.042899 | 0.000521 | 0.04342 | 0.04342 | -39.465022 | 0.004257 | 0.003836 | 0.003837 | -40.677227 | 0.01915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.017786170774996, -0.0139506573293586, 0.0110485712363412], [0.0184181847903266, 4.525208124721349, -2.6086728160843005], [-0.0099658709245124, -0.0056190574085, 5.220861173668784]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.992703621440989, -0.012374310628618249, 0.010648370614291771], [0.020360996498019673, 4.623591070154137, -2.6634222245913106], [-0.010590361722137983, -0.00544122169094128, 5.330953563750875]], "pbc": [true, true, tru... | 0.003977 | 0.004257 | [
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mtgn_570858_Rb1Ge2Te4 | Rb1 Ge2 Te4 | Rb2 Ge4 Te8 | I422 | 97 | -0.004212 | 2025-12-13 02:08:45 | 1,064 | 2.776306 | 3.491866 | 2.917919 | 0.71556 | 0.573947 | 0.141613 | 0.71556 | -24.690782 | 0.928212 | 1.131515 | 0.969098 | -25.07295 | 0.028245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.920790044017112, 0.0314532891012364, -1.5458313980462284], [-4.424300857744496, 5.310244972976643, -1.5441633516878135], [-0.0166669651158868, -0.0248949363424002, 7.07740653421481]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.258627351287784, -0.09749550727437263, -1.553345448015959], [-4.7418263812883215, 5.49361757780847, -1.5595236743851542], [0.04501393190237121, 0.09757227703718561, 7.392641447947269]], "pbc": [true, true, true], "a":... | 1.009608 | 1.131515 | [
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0.055739760... | 1 | 1 | 0.394553 | 0.576151 | 0.446976 | 0.632067 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3166503_Rb2Mg1H2F2 | Rb2 Mg1 H2 F2 | Rb4 Mg2 H4 F4 | I4/mmm | 139 | -0.001742 | 2025-12-13 04:59:39 | 1,064 | 1.637133 | 1.637285 | 1.651183 | 0.000153 | 0.013897 | 0.01405 | 0.01405 | -25.319409 | 0.001832 | 0.001832 | 0.001968 | -25.709091 | 0.008001 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9877591522230857, -0.0022380925926324, -1.105997730660947], [-0.3044075037568707, 3.9772173044415653, -1.1029941897865767], [-0.038284462095027, -0.048857033552842, 7.609730828536447]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.039427051054446, -0.0018504265977149438, -1.1205623727727518], [-0.3078082568648363, 4.028634039516215, -1.117058678414511], [-0.060540867353225364, -0.07201956934053809, 7.631576024749999]], "pbc": [true, true, true]... | 0.001878 | 0.001968 | [
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mtgn_3272832_Li1Bi1Br4 | Li1 Bi1 Br4 | Li1 Bi1 Br4 | P2/m | 10 | 0.002933 | 2025-12-12 19:41:43 | 1,064 | 2.432474 | 2.378575 | 2.48152 | 0.053899 | 0.102945 | 0.049046 | 0.102945 | -18.366842 | 0.011326 | 0.010805 | 0.011807 | -18.449678 | 0.043407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087988678034592, -0.0020342380290026, 0.0006867523725726], [0.0085404942007521, 6.319618639045399, 0.154459331975776], [-0.0009097479480886, -0.0060812372993733, 7.00077341345868]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112925548600578, -0.0027878784414387676, 0.0015064160993818753], [0.007676383993741018, 7.067594971922304, 0.1865711227710859], [0.0005019611435049172, 0.02513281154343891, 7.0759251929637115]], "pbc": [true, true, tr... | 0.011313 | 0.011807 | [
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0.013117... | 6 | 6 | 0.09492 | -0.040458 | 0.090782 | -0.023772 | mattergen | mattergen_base |
mtgn_3539350_Nb2O3F2 | Nb2 O3 F2 | Nb4 O6 F4 | Cmmm | 65 | 0.007706 | 2025-12-13 05:07:29 | 1,064 | 2.22906 | 1.700112 | 3.71461 | 0.528948 | 2.014498 | 1.485551 | 2.014498 | -57.822009 | 0.791522 | 0.016764 | 1.752606 | -57.009285 | 0.005712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6882116153812357, -0.0010900072801474, -1.100834836919012], [0.0015648083325149, 4.122025896970426, 0.0013329753999483], [0.0084523332107606, -0.0027157707104133, 6.77393975355444]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.757517996794796, -0.000926147707022042, -1.120038186535777], [0.0019235806395900982, 4.186340026869417, 0.0017818858586134665], [-0.010931433781387936, -0.002027614406447056, 6.826648721667251]], "pbc": [true, true, t... | 0.853631 | 1.752606 | [
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mtgn_3559305_Li2Mn2S3 | Li2 Mn2 S3 | Li6 Mn6 S9 | R3m | 160 | 0.005262 | 2025-12-13 00:13:24 | 1,064 | 4.64097 | 4.629503 | 4.199458 | 0.011467 | 0.430045 | 0.441512 | 0.441512 | -38.385069 | 3.814106 | 3.815691 | 2.38001 | -40.403187 | 0.058404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5717819276269145, -0.0151377867860592, -0.7247697574284189], [-1.8465733309899268, 3.143788749135461, 0.0024897745452221], [-0.0776049738225891, -0.0518437413365793, 8.955943578238664]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9059438893732437, -0.013455887993485717, -0.784385743074029], [-2.0164746017197372, 3.437237726745063, 0.003368037335113593], [-0.045867049904768, -0.0321184858045937, 9.886945227502713]], "pbc": [true, true, true], "... | 3.336602 | 3.815691 | [
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0.0617635... | 6 | 6 | 0.212664 | 0.095788 | 0.511849 | 0.198391 | mattergen | mattergen_base |
mtgn_3494685_Ce1W1O5 | Ce1 W1 O5 | Ce2 W2 O10 | Immm | 71 | 0.00847 | 2025-12-13 04:00:32 | 1,064 | 2.846781 | 2.921366 | 2.994162 | 0.074585 | 0.072796 | 0.147381 | 0.147381 | -62.048406 | 0.031 | 0.031321 | 0.033265 | -55.829193 | 0.002029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.606476861076467, -0.0021153316705269, 1.3487481978884193], [1.4304969558232759, 5.087909510107144, 1.6792943652055559], [-0.0183516808259326, 0.0126119088222047, 5.545718633464535]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6369095296543805, -0.0023522357809007133, 1.3599959936545025], [1.4492609397197664, 5.130226606214536, 1.6745755587471307], [-0.018379489048385458, -0.007637695573968796, 5.59159036054458]], "pbc": [true, true, true],... | 0.031862 | 0.033265 | [
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mtgn_3262571_P1H3S4 | P1 H3 S4 | P1 H3 S4 | P1 | 1 | 0.000087 | 2025-12-12 23:56:46 | 1,064 | 2.245293 | 2.19115 | 2.104811 | 0.054143 | 0.086339 | 0.140482 | 0.140482 | -33.171161 | 0.006369 | 0.006093 | 0.005274 | -33.461895 | 0.061182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1901254903464915, -0.1608213542795519, 0.5969246508724702], [0.3522354337187607, 5.378509190141218, 0.1918965138856649], [-0.2598126170235008, -0.2026816267847823, 5.4510074654237535]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.383872750703944, -0.03558198543533588, 0.7441151016087254], [0.4773406544421157, 5.523045495235768, 0.43395959422485375], [-0.1594340476411487, 0.008051871617459098, 5.846084941097958]], "pbc": [true, true, true], "a"... | 0.005912 | 0.006369 | [
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-0.032... | 6 | 6 | 0.197746 | 0.107157 | 0.227419 | 0.115777 | mattergen | mattergen_base |
mtgn_3158570_Mg2Zn4Pd2 | Mg2 Zn4 Pd2 | Mg2 Zn4 Pd2 | Pmmn | 59 | 0.000375 | 2025-12-13 05:16:14 | 1,064 | 4.900457 | 5.762594 | 3.912878 | 0.862138 | 1.849716 | 0.987578 | 1.849716 | -21.15204 | 3.523957 | 1.36967 | 6.589076 | -21.924004 | 0.007499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.444773019141551, -0.0133525266649248, 0.0069438326093909], [0.0145598465865994, 4.913387919162564, 0.0066080558451824], [-0.0087792591277436, -0.007597922067752, 5.4276483738556]], "pbc": [true, true, true], "a": 4.44... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.545844798039681, -0.01557978372257727, 0.005822147797639697], [0.012683861427900227, 5.0020278891090655, 0.004900359502508666], [-0.01044598133641239, -0.009679598044345863, 5.483372881306257]], "pbc": [true, true, tr... | 3.827567 | 6.589076 | [
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mtgn_3501706_Li1Sc4Ir2Pt1 | Li1 Sc4 Ir2 Pt1 | Li3 Sc12 Ir6 Pt3 | R-3m | 166 | -0.000532 | 2025-12-12 23:27:00 | 1,064 | 4.869053 | 5.087534 | 4.984557 | 0.218481 | 0.102977 | 0.115504 | 0.218481 | -57.865265 | 3.737349 | 3.616379 | 3.992181 | -58.214951 | 0.008578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341101115564529, 0.0005341217222428, 1.3060741269705245], [1.9748768940191643, 3.8656317761231436, 1.3067843789775797], [-0.0005728208027938, -0.0019740966963011, 7.879660360372233]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431737031281147, -0.00010092833702573854, 1.3325187955974798], [2.01554234086126, 3.9468897776168395, 1.333215666518384], [0.005411961935533709, 0.0016023906205234943, 8.01926797459354]], "pbc": [true, true, true], "a... | 3.78197 | 3.992181 | [
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0.0145015... | 6 | 6 | 0.907581 | 2.075812 | 0.643677 | 1.866548 | mattergen | mattergen_base |
mtgn_3618264_Ba2In2Rh2 | Ba2 In2 Rh2 | Ba4 In4 Rh4 | Cmcm | 63 | -0.001085 | 2025-12-12 18:52:20 | 1,064 | 3.444893 | 3.522187 | 2.798902 | 0.077294 | 0.723285 | 0.645991 | 0.723285 | -25.609611 | 4.121928 | 3.512094 | 3.801901 | -26.462868 | 0.10138 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.388252423251089, -0.0007493239181349, -1.2803817731306726], [-0.000149221196773, 4.88491431549111, -0.0021687932730435], [-0.1043379015749355, -0.0015290232424245, 7.885694068893818]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.643774321196263, -0.0005763761827259522, -1.3433845896669745], [0.0005288701559809437, 4.842987011700485, -0.00024021924941078785], [0.2336843743031514, 1.312133894006328e-05, 9.462732429059436]], "pbc": [true, true, ... | 3.811974 | 4.121928 | [
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mtgn_3591897_Ta2Br6 | Ta2 Br6 | Ta2 Br6 | P-1 | 2 | 0.006259 | 2025-12-12 18:01:51 | 1,064 | 2.119863 | 1.89322 | 1.756266 | 0.226643 | 0.136954 | 0.363598 | 0.363598 | -39.368965 | 0.232208 | 0.210435 | 0.242218 | -40.29533 | 0.060768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.489530707623597, 0.1595877361481074, -0.9756826862966187], [-3.050603312996884, 5.990353107458438, -2.542924935392929], [-0.1702623752581426, -0.3260342191611609, 7.375021703654521]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.774972498954883, 0.0020028221487181455, -0.9600756037992378], [-3.420137073401436, 6.393871243372713, -2.6804902548501754], [-0.049457280498325915, -0.1905124179101726, 7.971447949976092]], "pbc": [true, true, true], ... | 0.228287 | 0.242218 | [
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0.09... | 6 | 6 | 0.282204 | 0.304626 | 0.382706 | 0.396329 | mattergen | mattergen_base |
mtgn_3049894_Cd1Ga1B1O4 | Cd1 Ga1 B1 O4 | Cd2 Ga2 B2 O8 | I-4 | 82 | -0.000717 | 2025-12-12 21:42:03 | 1,064 | 1.935333 | 1.932049 | 1.927697 | 0.003284 | 0.004352 | 0.007636 | 0.007636 | -43.171824 | 0.003514 | 0.003597 | 0.003735 | -43.481945 | 0.006035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255866858901354, -0.0027508888080431, -2.39087868448501], [-1.342841064630558, 4.03620543476261, -2.395103296569342], [-0.0070586842994165, -0.0051997245363077, 4.969825327402096]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2609555425701, -0.0025000096792070483, -2.394755826703314], [-1.3437161583746549, 4.042710705914965, -2.398118112203694], [-0.014368830882200938, -0.014275156124284542, 4.964898633010578]], "pbc": [true, true, true], ... | 0.003615 | 0.003735 | [
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mtgn_3646855_Tl2Sn1I4 | Tl2 Sn1 I4 | Tl4 Sn2 I8 | Cmmm | 65 | 0.000277 | 2025-12-13 03:11:28 | 1,064 | 2.520488 | 2.500926 | 2.497304 | 0.019562 | 0.003622 | 0.023184 | 0.023184 | -18.69928 | 0.016108 | 0.015214 | 0.015076 | -19.066521 | 0.010911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.687562942351759, -0.0107202501306343, 0.0074470775603244], [0.0174833745113647, 8.228543101884844, -2.520747744270094], [-0.0094283843830268, -0.0254001259881105, 8.5997985880261]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.759936921117516, -0.012551037666806741, 0.0035683828164967874], [0.01695172043101208, 8.3589996517746, -2.543014841000487], [-0.016906438227637186, -0.002672393651185441, 8.751291740003646]], "pbc": [true, true, true]... | 0.015466 | 0.016108 | [
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0.033986746... | 6 | 6 | 0.034741 | 0.094473 | 0.022864 | 0.101666 | mattergen | mattergen_base |
mtgn_3561912_Sc2Cr2C3 | Sc2 Cr2 C3 | Sc4 Cr4 C6 | C2/m | 12 | 0.005052 | 2025-12-13 00:32:42 | 1,064 | 4.489227 | 4.238789 | 4.455567 | 0.250438 | 0.216779 | 0.033659 | 0.250438 | -61.740047 | 2.711246 | 3.263668 | 2.941051 | -62.381317 | 0.007055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0017463064105065, -0.0009347188637414, -0.9035858609001768], [-0.4775776018100312, 5.031040709448777, -1.574469815432409], [-0.0085639080142247, -0.0555186552143465, 5.397893434497079]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.022322699373515, 7.034679061971788e-05, -0.910798977805328], [-0.4618742384973781, 5.018098432697269, -1.5295162755896206], [-0.0014578189383883371, 0.014546022657024473, 5.464721678649266]], "pbc": [true, true, true]... | 2.971988 | 3.263668 | [
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0.1323... | 6 | 6 | 1.112937 | 0.883138 | 1.123446 | 0.888292 | mattergen | mattergen_base |
mtgn_1291637_Rb2Bi2O4 | Rb2 Bi2 O4 | Rb4 Bi4 O8 | C2/c | 15 | -0.000018 | 2025-12-13 03:20:38 | 1,064 | 2.072183 | 2.094242 | 2.306966 | 0.022058 | 0.212725 | 0.234783 | 0.234783 | -40.240488 | 0.006587 | 0.006948 | 0.009688 | -40.345299 | 0.010432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.462571814363862, 0.0942821438847696, -2.290241885069153], [-1.3483210669102141, 5.293947445042675, -2.296880265474148], [0.0066910914023244, 0.0156359313074871, 6.047017232559181]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.53861765116214, -0.0023925958640613845, -2.307116208260048], [-1.46222476579081, 5.344012554379814, -2.315103468541817], [0.019279702486381257, 0.030831786048119352, 6.122857205202668]], "pbc": [true, true, true], "a"... | 0.007741 | 0.009688 | [
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-0.00878623188226316,
-0.074... | 0 | 0 | 0.052152 | -0.014519 | 0.043327 | -0.020776 | mattergen | mattergen_base |
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