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values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_661896_Sr2Si1Pt1 | Sr2 Si1 Pt1 | Sr6 Si3 Pt3 | R3m | 160 | 0 | 2025-12-10 06:51:46 | 1,064 | 1.765089 | 1.788496 | 3.011885 | 0.023408 | 1.223388 | 1.246796 | 1.246796 | -17.647648 | 2.818357 | 2.87778 | 1.548499 | -17.830942 | 0.021863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0847156432464935, -0.0003220732334301, 1.0547843072713825], [1.906385685675515, 3.6119905849922787, 1.0555853138816123], [-0.0292498599284533, -0.0184436230067052, 8.5215419590201]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175688310862662, 8.642399045786279e-05, 1.0808030444581627], [1.9492797168071103, 3.6941049475154633, 1.0813582018546148], [0.03677056173752452, 0.02074820365075034, 8.474178272145474]], "pbc": [true, true, true], "a"... | 2.414879 | 2.87778 | [
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-0.02400... | 6 | 6 | 0.622168 | 3.137225 | 0.6199 | 2.991555 | mattergen | mattergen_base |
mtgn_3682592_Mg1Sc2N1 | Mg1 Sc2 N1 | Mg1 Sc2 N1 | P-3m1 | 164 | 0.007573 | 2025-12-10 07:59:27 | 1,064 | 4.356735 | 4.35889 | 5.066005 | 0.002156 | 0.707114 | 0.70927 | 0.70927 | -26.208891 | 4.691954 | 4.691228 | 2.534739 | -26.387655 | 0.011576 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1874363041477864, 0.0079641991461393, -0.007406339875832], [-1.6006346399452134, 2.756373426865396, -0.0029698395038625], [0.0181926123546934, 0.018485669964391, 7.719252160022498]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2341201988356687, 0.007747600725914344, -0.007665516750953803], [-1.6243667201215624, 2.7969892019550637, -0.003096772971646922], [0.01843911641128468, 0.018682237072958345, 7.985542549974616]], "pbc": [true, true, tr... | 3.972641 | 4.691954 | [
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0.034722... | 6 | 6 | 0.711069 | 3.298542 | 0.762926 | 3.227106 | mattergen | mattergen_base |
mtgn_727705_Sr1Ca1N1F1 | Sr1 Ca1 N1 F1 | Sr3 Ca3 N3 F3 | R3m | 160 | 0.006048 | 2025-12-10 06:40:34 | 1,064 | 2.321288 | 2.32439 | 2.271107 | 0.003102 | 0.053283 | 0.050181 | 0.053283 | -21.417121 | 0.016672 | 0.016994 | 0.011316 | -21.62792 | 0.004973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4870109618847502, -0.0013372789420868, 1.040045041187644], [1.5889735303618744, 3.1031188162552645, 1.0406703570954285], [0.0092936569403109, 0.0055121995569007, 6.325638620125903]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.512159384124605, -0.0014880770747096083, 1.0476300903014781], [1.6003396411692776, 3.1259635042378937, 1.0481531913575262], [-0.007139900834794148, -0.004765161679805123, 6.4270838369886265]], "pbc": [true, true, true... | 0.014994 | 0.016994 | [
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-0.0098586... | 6 | 6 | 0.022359 | 0.156565 | 0.004566 | 0.129447 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_2866995_Sr2Zn1Ga1 | Sr2 Zn1 Ga1 | Sr6 Zn3 Ga3 | R3m | 160 | 0.000011 | 2025-12-10 02:33:40 | 1,064 | 5.061691 | 4.761531 | 2.584097 | 0.30016 | 2.177434 | 2.477594 | 2.477594 | -8.466566 | 3.668517 | 3.487733 | 2.859258 | -8.889779 | 0.011188 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.451698001237603, -0.0073688087969648, -0.0002731649202249], [-2.219499200752727, 3.6990495704541595, -1.1188555589586977], [-0.0035482677629143, -0.1030080758120439, 8.337569307898216]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.552909474575612, -0.00961889008236952, -0.0007526322620650362], [-2.2715816171772056, 3.7775067280327965, -1.1461591077244746], [-0.004802395046591505, -0.20576120397287687, 8.212561599177073]], "pbc": [true, true, tr... | 3.338503 | 3.668517 | [
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-0.057694... | 6 | 6 | 0.916308 | 2.897964 | 0.906623 | 2.863878 | mattergen | mattergen_base |
mtgn_722477_Sr2P1Br1 | Sr2 P1 Br1 | Sr2 P1 Br1 | P3m1 | 156 | 0.014689 | 2025-12-10 06:54:12 | 1,064 | 2.461269 | 2.460639 | 2.351955 | 0.00063 | 0.108684 | 0.109314 | 0.109314 | -16.445719 | 0.023321 | 0.023327 | 0.013903 | -16.486301 | 0.001507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.512043316338577, 0.0006888153435694, -0.0013782315522302], [-2.2575373873578246, 3.906668832854693, 0.0031658690775751], [-0.0082551954946506, 0.0003282023504748, 8.002237444425674]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.511556875208895, 0.0011323334732438483, -0.0009415438872633177], [-2.2569098913698125, 3.9067242785960583, 0.002482866600256768], [-0.00744648580847107, -0.0007031117988098432, 8.14500653315938]], "pbc": [true, true, ... | 0.020184 | 0.023327 | [
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0.0469776... | 6 | 6 | 0.221696 | 0.359309 | 0.216396 | 0.37457 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_2848384_Ti2Sb1As1 | Ti2 Sb1 As1 | Ti2 Sb1 As1 | P-6m2 | 187 | 0.016265 | 2025-12-10 07:45:19 | 1,064 | 3.328257 | 3.328401 | 4.064271 | 0.000144 | 0.73587 | 0.736014 | 0.736014 | -26.962653 | 3.071953 | 3.073248 | 2.733295 | -27.241543 | 0.003427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7524708059079037, 0.0050041986263183, -0.0003659090569914], [-1.880103226356836, 3.2473374154293246, -0.0038212374951496], [0.0015554777084781, 0.0073974023458766, 6.276387014204953]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.729051989279644, 0.0043123016798669875, -0.0006416043037552609], [-1.868940787833736, 3.2268229951739005, -0.0035765953579058197], [0.0011353017497391662, 0.007958442425331358, 6.6039816397844335]], "pbc": [true, true... | 2.959498 | 3.073248 | [
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-0.0191242... | 6 | 6 | 0.256241 | 1.025153 | 0.236893 | 0.983381 | mattergen | mattergen_base |
mtgn_719032_Sr2P1I1 | Sr2 P1 I1 | Sr2 P1 I1 | P3m1 | 156 | 0.016041 | 2025-12-10 06:36:23 | 1,064 | 2.480154 | 2.481485 | 2.428501 | 0.00133 | 0.052983 | 0.051653 | 0.052983 | -15.694644 | 0.021591 | 0.0216 | 0.014803 | -15.763069 | 0.003442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.550821392710248, -0.000763419470436, -0.005498140569526], [-2.274453110290458, 3.9413342814004704, 0.0022253236656544], [-0.0014464404707359, 0.0050693635901973, 8.467470564266186]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.55323922548258, -0.0009861249694982192, -0.004521313684460362], [-2.275854262016046, 3.9442408522283126, 0.001433245105371777], [0.0005834042580745207, 0.004446324965826365, 8.661159630625258]], "pbc": [true, true, tr... | 0.019332 | 0.0216 | [
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0.06444... | 6 | 6 | 0.189043 | 0.317886 | 0.178054 | 0.333543 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3585752_Rb2Pt1Pb1 | Rb2 Pt1 Pb1 | Rb6 Pt3 Pb3 | R3m | 160 | 0.008122 | 2025-12-10 01:54:17 | 1,064 | 3.051647 | 2.989538 | 2.428836 | 0.062109 | 0.560702 | 0.622811 | 0.622811 | -11.936862 | 4.353567 | 4.346658 | 3.073263 | -12.312697 | 0.035954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.430526869974054, -0.0038970393914197, 1.0043752492039184], [2.0961199387212086, 3.8956686754853274, 1.003653233880226], [-0.0400157762739994, -0.0275936485372827, 10.439262939855679]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.580382938936138, 0.001172154703815113, 1.038644360094963], [2.1713356169866036, 4.030783714870317, 1.0390628422527208], [-0.0010354760112404617, -0.0013381605480005077, 10.615449208760714]], "pbc": [true, true, true],... | 3.924496 | 4.353567 | [
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mtgn_723756_Sr2Sb1Br1 | Sr2 Sb1 Br1 | Sr2 Sb1 Br1 | P3m1 | 156 | 0.011596 | 2025-12-10 06:53:55 | 1,064 | 2.732761 | 2.732725 | 2.482299 | 0.000036 | 0.250425 | 0.250461 | 0.250461 | -14.791571 | 0.0623 | 0.062319 | 0.020243 | -14.870347 | 0.01245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.872616055546906, 0.0019174887114479, -2.42159321713e-05], [-2.4365444744023526, 4.218744017824736, 0.000918424517977], [0.0006748495864267, -0.0027812765526086, 8.059467191104027]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.851230733451187, 0.0011090927760941203, 0.00012963817798999718], [-2.426543693935926, 4.200797974186841, 0.001058192950706081], [0.0009187605365700266, -0.0024143678746237182, 8.294624047397354]], "pbc": [true, true, ... | 0.048287 | 0.062319 | [
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0.008... | 6 | 6 | 0.345305 | 0.648154 | 0.337229 | 0.6523 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3264574_Ca2Ag1Au1 | Ca2 Ag1 Au1 | Ca4 Ag2 Au2 | Amm2 | 38 | 0.000361 | 2025-12-10 08:25:19 | 1,064 | 3.077443 | 2.808995 | 2.357901 | 0.268448 | 0.451094 | 0.719542 | 0.719542 | -12.056828 | 3.706259 | 3.816864 | 3.795325 | -12.4181 | 0.012316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7686968639602543, -0.0010344446728407, -1.3835199079850191], [0.0011729488354483, 4.521887595768718, 0.0014221570817873], [0.0691283493737396, -0.0009589464149151, 6.034232030739065]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7986005478243987, -0.0009919133252007189, -1.3913284159991484], [0.0015146689384133787, 4.694942363270668, 0.0019063751754386238], [0.03319209612686321, -0.00020899741009080573, 5.970303652296804]], "pbc": [true, true... | 3.772816 | 3.816864 | [
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0.010... | 6 | 6 | 0.729554 | 3.320557 | 0.711115 | 3.386671 | mattergen | mattergen_base |
mtgn_2867108_Al1V2Mo1 | Al1 V2 Mo1 | Al2 V4 Mo2 | Imm2 | 44 | -0.001027 | 2025-12-10 08:42:29 | 1,064 | 5.421402 | 5.944878 | 5.738106 | 0.523476 | 0.206772 | 0.316704 | 0.523476 | -33.163637 | 5.21141 | 3.756511 | 4.757589 | -33.549049 | 0.012069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9201222613529763, -0.0005267958158592, -0.9795821604594381], [-0.6119813381803018, 3.7880784108944794, -1.8253176290460196], [0.0338396699614403, 0.0120910398048465, 4.942385419173248]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0792000027676356, -0.0004716496721249826, -1.033087647311199], [-0.6249556200289021, 3.8615297602196534, -1.8647534320285675], [-0.05257775633746634, -0.04994801184733794, 4.949347773980739]], "pbc": [true, true, true... | 4.57517 | 5.21141 | [
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0.1068690416... | 6 | 6 | 0.300706 | 2.929871 | 0.368068 | 2.765517 | mattergen | mattergen_base |
mtgn_3302441_Ta1Pd2Pt1 | Ta1 Pd2 Pt1 | Ta2 Pd4 Pt2 | I-4m2 | 119 | -0.000073 | 2025-12-10 08:36:19 | 1,064 | 6.497346 | 6.280625 | 5.375977 | 0.216721 | 0.904648 | 1.121369 | 1.121369 | -30.664484 | 1.660994 | 1.71346 | 2.506717 | -30.508247 | 0.000414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.558453574898097, -3.82773837108e-05, -1.5662512248689835], [-0.6882417509472627, 3.4901542292050602, -1.5694802535915224], [-0.0020023068247563, 0.0018030668542221, 4.826437146863023]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6222720784828404, -0.0006712941579160075, -1.5925368108906381], [-0.7018365691249934, 3.555052036132466, -1.5972551035874105], [-0.005595650482821729, -0.004481829548145411, 4.899364923314092]], "pbc": [true, true, tr... | 1.96039 | 2.506717 | [
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0.1177891... | 6 | 6 | 1.244549 | 2.185043 | 1.089048 | 2.089266 | mattergen | mattergen_base |
mtgn_3620840_Rb1Br3 | Rb1 Br3 | Rb2 Br6 | C2/m | 12 | -0.004051 | 2025-12-10 08:32:32 | 1,064 | 3.229888 | 2.68868 | 1.997067 | 0.541208 | 0.691613 | 1.232821 | 1.232821 | -9.630961 | 0.103796 | 0.074832 | 0.032798 | -9.632589 | 0.035883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.021915052587312, -0.0634495474388881, -2.2529982401250384], [1.204625317095365, 4.89711531579773, -2.219042260962219], [0.1673237246163867, 0.1015872187310892, 7.227203345609004]], "pbc": [true, true, true], "a": 5.50... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.027488657686003, -0.003884456470958667, -2.330563562226851], [1.259866681973486, 4.888558686310443, -2.3044743732551285], [0.22597919637099068, 0.13326022433967766, 7.59589511851255]], "pbc": [true, true, true], "a": ... | 0.070476 | 0.103796 | [
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-0.0023... | 6 | 6 | 0.746351 | 0.016209 | 0.890968 | 0.010066 | mattergen | mattergen_base |
mtgn_3261683_Mn2Ge1Ir1 | Mn2 Ge1 Ir1 | Mn8 Ge4 Ir4 | F-43m | 216 | -0.00241 | 2025-12-10 02:54:03 | 1,064 | 6.877197 | 6.877386 | 6.875941 | 0.000189 | 0.001445 | 0.001256 | 0.001445 | -30.816208 | 3.469415 | 3.469487 | 3.470369 | -32.474064 | 0.000321 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.567646001734543, 0.0031145773634905, 2.0519662991581042], [1.1884802824924698, 3.3636610702279324, 2.0586160441007877], [0.003285042150641, 0.0020488793721499, 4.117172111598367]], "pbc": [true, true, true], "a": 4.11... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.639056351774026, 0.002340022779609871, 2.0931037123593903], [1.2122308806560411, 3.4299508786475856, 2.098582789131139], [0.004019424428729332, 0.0009678167452136975, 4.198550803411645]], "pbc": [true, true, true], "a... | 3.469757 | 3.470369 | [
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mtgn_594527_Mg1H1O1F1 | Mg1 H1 O1 F1 | Mg3 H3 O3 F3 | R3m | 160 | 0 | 2025-12-10 03:12:03 | 1,064 | 1.490201 | 1.488758 | 1.509768 | 0.001443 | 0.02101 | 0.019567 | 0.02101 | -21.363619 | 0.000671 | 0.000705 | 0.000596 | -21.468697 | 0.012336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9663837446910732, -0.0005941892863803, 0.9542731750629563], [1.3303510970222177, 2.6510531775456583, 0.9541655108581277], [0.0054722505327423, 0.0045202587073171, 5.061346017999676]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.989747418041871, -0.0007703951463258441, 0.961205503216301], [1.340875587689024, 2.672636991134369, 0.9604768716248947], [-0.02252755764544394, -0.013972128037771968, 5.185278437448859]], "pbc": [true, true, true], "a... | 0.000657 | 0.000705 | [
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mtgn_3317908_Ca2Pb1N1 | Ca2 Pb1 N1 | Ca6 Pb3 N3 | R-3m | 166 | -0.000003 | 2025-12-10 06:55:43 | 1,064 | 3.415041 | 3.472649 | 3.05747 | 0.057608 | 0.415179 | 0.357571 | 0.415179 | -18.487334 | 0.534606 | 0.534218 | 0.275718 | -18.981979 | 0.000367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4741501365012875, -0.0027954611713177, 0.7288675484206687], [1.663913523270963, 3.0503309392395996, 0.7312934273452065], [0.0061142175191508, 0.0009341919850245, 8.630985203376028]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.514024638643626, -0.003415416435738963, 0.7370911760361558], [1.682575843346224, 3.0846983655216493, 0.7391562155113083], [0.02626170147929144, 0.011825613797185879, 8.632714254556891]], "pbc": [true, true, true], "a"... | 0.44818 | 0.534606 | [
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0.... | 6 | 6 | 0.633528 | 2.053927 | 0.60293 | 2.042241 | mattergen | mattergen_base |
mtgn_3384098_Mn1Ag1O2 | Mn1 Ag1 O2 | Mn1 Ag1 O2 | P3m1 | 156 | 0.016511 | 2025-12-10 01:39:04 | 1,064 | 2.521562 | 2.896969 | 3.686812 | 0.375406 | 0.789844 | 1.16525 | 1.16525 | -24.991971 | 2.811828 | 2.644868 | 2.94185 | -24.275543 | 0.041062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.774471543100328, -0.0034074635539051, 0.0040724087286591], [-1.385308520288031, 2.3978439321539007, -0.0097451897276402], [-0.0035437342864357, 0.1845640397104266, 6.512531125639827]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.946782970741345, -0.0032822581393137274, 0.002844320752219742], [-1.470919119584393, 2.8277455825963087, -0.09907942861790085], [-0.006533536572139534, 0.01176942660545777, 6.098487386956089]], "pbc": [true, true, tru... | 2.799516 | 2.94185 | [
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0.0389... | 6 | 6 | 0.941394 | 0.479052 | 0.981489 | 0.346688 | mattergen | mattergen_base |
mtgn_3338597_Cs1Zn1Ga1Au1 | Cs1 Zn1 Ga1 Au1 | Cs3 Zn3 Ga3 Au3 | R3m | 160 | 0.001211 | 2025-12-10 10:50:33 | 1,064 | 4.546668 | 4.606506 | 3.036341 | 0.059837 | 1.570164 | 1.510327 | 1.570164 | -8.999342 | 2.43078 | 2.317972 | 1.350211 | -9.243568 | 0.014076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.272688710498306, 0.0030797307428434, 1.418860309020468], [1.8989569493196672, 3.8126573678658664, 1.4123615957581173], [-0.0445246935255403, -0.0378799407056463, 7.218588543364493]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353695168018659, 0.002270041412515742, 1.4535029683955605], [1.9321128875498967, 3.901594870584868, 1.4530625299068152], [-0.11766874126259703, -0.07187952283817936, 7.611646829487942]], "pbc": [true, true, true], "a"... | 2.032987 | 2.43078 | [
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mtgn_3136518_Ba2Ga1Pt1 | Ba2 Ga1 Pt1 | Ba4 Ga2 Pt2 | Cm | 8 | 0.000008 | 2025-12-10 09:43:12 | 1,064 | 3.915654 | 3.961697 | 3.188546 | 0.046043 | 0.773151 | 0.727108 | 0.773151 | -15.321519 | 3.885801 | 3.939599 | 2.944932 | -15.502874 | 0.02092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3458743674643285, 0.0691908213194863, 1.15192162441009], [2.0793723664824286, 3.8116555009613386, 1.1514420806986179], [-0.0400034692438045, -0.026866336222963, 8.941366415013363]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394531775897721, 0.0015957990765567466, 1.164168480785171], [2.0416165823555805, 3.8917357017014647, 1.164850559582991], [-0.07255811569072677, -0.04378770695916863, 9.160122462284324]], "pbc": [true, true, true], "a"... | 3.590111 | 3.939599 | [
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-0.0... | 6 | 6 | 0.668223 | 3.324035 | 0.651545 | 3.238083 | mattergen | mattergen_base |
mtgn_3450206_Na1Ag1F2 | Na1 Ag1 F2 | Na2 Ag2 F4 | C2/m | 12 | 0.002747 | 2025-12-10 10:26:53 | 1,064 | 1.836633 | 1.861485 | 1.753941 | 0.024852 | 0.107544 | 0.082692 | 0.107544 | -15.173794 | 0.004574 | 0.00505 | 0.002965 | -15.31879 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.190434046823207, -0.0058511649141779, 0.3734475713741396], [1.4681916770011623, 2.8323597710882393, 0.3733065854134183], [-0.3918816903793381, -0.2426559663259158, 6.166840175716034]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.275442439627317, 0.0019529752756167985, 0.5651554336144324], [1.5142962101407662, 2.906953315814503, 0.5656540923198755], [-0.0204601186125221, -0.016099796556245508, 6.062117716349684]], "pbc": [true, true, true], "a... | 0.004196 | 0.00505 | [
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-0.0... | 6 | 6 | 0.144128 | 0.097643 | 0.176694 | 0.097665 | mattergen | mattergen_base |
mtgn_3498733_V2Te2 | V2 Te2 | V2 Te2 | P4/nmm | 129 | 0.016977 | 2025-12-10 10:16:37 | 1,064 | 3.860614 | 3.782134 | 4.522676 | 0.07848 | 0.740542 | 0.662062 | 0.740542 | -24.779786 | 3.541574 | 3.639717 | 1.730867 | -25.427797 | 0.034566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2798669066559696, 0.0116523362313606, 0.0112512062718234], [-0.0115036820996527, 3.280720937643096, 0.0012736745293578], [0.040575431214119, 0.025265841271227, 7.4923803749916935]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3708066400187233, 0.011544303791123452, -0.0019532804197985474], [-0.012242243189286744, 3.3708248010880326, -0.0034219673275678836], [0.010087763270339596, 0.01463795261498055, 7.759928367159867]], "pbc": [true, true... | 2.970719 | 3.639717 | [
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0.06501622... | 6 | 6 | 0.982029 | 1.556761 | 0.826789 | 1.625736 | mattergen | mattergen_base |
mtgn_659292_Ca2Pd1Au1 | Ca2 Pd1 Au1 | Ca4 Pd2 Au2 | Amm2 | 38 | -0.000001 | 2025-12-10 10:21:41 | 1,064 | 3.503983 | 3.867188 | 4.067182 | 0.363205 | 0.199995 | 0.563199 | 0.563199 | -15.336555 | 1.380615 | 1.319447 | 2.029722 | -15.485416 | 0.007718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.668819703851167, -0.001118004959942, -1.3446312108668974], [0.0017837756682475, 4.484762468284981, 0.001146632727549], [0.0559716219067052, -0.0020698443213335, 5.774178622003533]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7652195214560655, -0.001935898473784163, -1.3878099488697788], [0.0006968957462638783, 4.5558846233079455, 0.0007601022677646612], [0.005623701931779615, -0.002597996334898943, 5.818461993521924]], "pbc": [true, true,... | 1.576595 | 2.029722 | [
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0.018798... | 6 | 6 | 0.413635 | 2.76317 | 0.417237 | 2.806354 | mattergen | mattergen_base |
mtgn_3238358_S2N2 | S2 N2 | S2 N2 | P-1 | 2 | 0.030077 | 2025-12-10 10:46:59 | 1,064 | 0.714254 | 1.606271 | 1.079515 | 0.892018 | 0.526757 | 0.365261 | 0.892018 | -24.100052 | 5.762166 | 0.148014 | 0.173643 | -24.315226 | 0.018336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6742746015285688, 0.0125397089740724, 0.7685393779636908], [0.686929700620642, 4.105175562185241, 0.5470719415048853], [0.3669300134860406, 0.0070993140602494, 6.735793392426644]], "pbc": [true, true, true], "a": 3.75... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6374912112191686, 0.056153329196835, 0.806468769091157], [0.7228659336201294, 4.742740186834568, 0.5837400587395406], [0.1800786833782407, -0.05652138208082936, 7.878563885555887]], "pbc": [true, true, true], "a": 3.7... | 2.027941 | 5.762166 | [
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-0.06495... | 6 | 6 | 0.614095 | -0.056907 | 0.617296 | -0.035923 | mattergen | mattergen_base |
mtgn_875182_Sb2Ir1Rh1 | Sb2 Ir1 Rh1 | Sb2 Ir1 Rh1 | P-3m1 | 164 | 0.00653 | 2025-12-10 09:36:55 | 1,064 | 4.65116 | 4.643587 | 4.095448 | 0.007573 | 0.548139 | 0.555712 | 0.555712 | -25.683969 | 3.594759 | 3.595442 | 0.579998 | -25.839251 | 0.003063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.998745120328896, -0.002043923979024, -0.0028367358730507], [-1.9989984875946585, 3.4646175626222133, -0.0030687221156286], [0.0033158102235191, 0.0077218835486386, 5.549158276229168]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.036242033757172, -0.002115533348327799, -0.003226942277593366], [-2.0177882421091766, 3.499123789542632, -0.004784654858222804], [0.002858098867401632, 0.0048476130688686, 5.627415685096479]], "pbc": [true, true, true... | 2.590066 | 3.595442 | [
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0.098839175541... | 6 | 6 | 1.268947 | 0.371375 | 1.205835 | 0.381841 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3611312_K1In1Pt2 | K1 In1 Pt2 | K3 In3 Pt6 | R-3m | 166 | 0.001399 | 2025-12-10 10:25:42 | 1,064 | 3.571062 | 3.542767 | 2.784339 | 0.028295 | 0.758427 | 0.786722 | 0.786722 | -17.020813 | 0.673707 | 0.766548 | 0.24196 | -17.356445 | 0.008931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363148285132623, 0.0012742232385769, 1.6730683254299246], [1.8573383376361756, 3.949076059233199, 1.6708875405632426], [0.037544843950114, 0.0271091158887711, 6.414426507247573]], "pbc": [true, true, true], "a": 4.672... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.396425390368075, 0.002724429732185089, 1.6876805982777274], [1.8724930527470982, 3.978416613327259, 1.6863018164423276], [0.02229673617198192, 0.018803168721497357, 6.5110085882495214]], "pbc": [true, true, true], "a"... | 0.560738 | 0.766548 | [
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0.00638527... | 6 | 6 | 0.759797 | 1.765281 | 0.754156 | 1.718053 | mattergen | mattergen_base |
mtgn_3452793_Ti3Co1 | Ti3 Co1 | Ti3 Co1 | P4/mmm | 123 | 0.001079 | 2025-12-10 11:01:40 | 1,064 | 4.88749 | 4.88716 | 4.746078 | 0.00033 | 0.141082 | 0.141411 | 0.141411 | -31.035945 | 4.369697 | 4.369122 | 3.874346 | -31.555805 | 0.004203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9567541538770556, 0.0011488797157886, 0.0003884568809297], [-0.0010142329682946, 2.956632104944273, -8.20367760919e-05], [-0.0008904138178734, 0.0002377902441693, 6.538043862410022]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0099917660153697, 0.0015554290961482388, 0.00024290512321335585], [-0.0006468685399273432, 3.010224067782845, -7.113669827687739e-05], [-0.0012400290529146797, 0.00026748627285213405, 6.623236747462873]], "pbc": [true... | 4.204389 | 4.369697 | [
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mtgn_595298_Ce1Zn1Co2 | Ce1 Zn1 Co2 | Ce3 Zn3 Co6 | R-3m | 166 | -0.000408 | 2025-12-10 10:44:09 | 1,064 | 4.219556 | 3.967348 | 5.54838 | 0.252208 | 1.581032 | 1.328824 | 1.581032 | -22.055892 | 2.910851 | 2.756565 | 3.284193 | -22.414665 | 0.018071 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.866875512783795, 0.0002709866797003, 1.8932712530452522], [1.471086825225898, 3.5767176682794775, 1.8921294491360985], [0.0361395186488947, 0.0254023492942289, 4.8052974276136915]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.921503901022138, -0.0008140086011007083, 1.9231195742241742], [1.4904151466773579, 3.6276016905514674, 1.9228729064841157], [0.0009931767926097275, 0.0031274599856166547, 4.953908244438897]], "pbc": [true, true, true]... | 2.983869 | 3.284193 | [
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0.02649828... | 6 | 6 | 0.37624 | 0.84433 | 0.353373 | 0.669087 | mattergen | mattergen_base |
mtgn_2931201_Y1Sc1P1S1 | Y1 Sc1 P1 S1 | Y3 Sc3 P3 S3 | R3m | 160 | 0.004003 | 2025-12-10 11:03:15 | 1,064 | 3.379771 | 3.266128 | 2.85331 | 0.113642 | 0.412818 | 0.526461 | 0.526461 | -29.368987 | 0.203594 | 0.221348 | 0.529035 | -29.522728 | 0.001208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.648630970575051, -0.0021707945947483, 1.0946430638139202], [1.6580464919548832, 3.250270939650099, 1.0938263114690978], [-0.0075652470147671, -0.0037438477435621, 6.608075847266002]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.686313235051052, -0.00043388228415693146, 1.1106096186186358], [1.6768173680157406, 3.28221155634354, 1.109510551790064], [-0.0022382448003286756, -0.0010271177282073932, 6.6864474782813135]], "pbc": [true, true, true... | 0.317992 | 0.529035 | [
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0.09203... | 6 | 6 | 0.180037 | 0.889005 | 0.203702 | 0.961368 | mattergen | mattergen_base |
mtgn_874461_Ti3Rh1 | Ti3 Rh1 | Ti6 Rh2 | Immm | 71 | 0.000879 | 2025-12-10 11:15:59 | 1,064 | 5.642643 | 5.561305 | 5.553349 | 0.081338 | 0.007957 | 0.089294 | 0.089294 | -32.29697 | 5.091426 | 4.089525 | 4.146165 | -32.768539 | 0.013556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8706775273046743, 0.0024182636365419, -0.8707559933310678], [-0.5765038616631748, 3.9327178749755034, -1.8876183662093637], [0.0204141680256124, 0.0556267901282997, 5.2383227058261514]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.995480686962247, 0.002745122030481256, -0.9085990143701084], [-0.5903410901473946, 4.0298114939345115, -1.9338645973707578], [-0.03926815541601522, -0.00036854814420312395, 5.265509503498749]], "pbc": [true, true, tru... | 4.442372 | 5.091426 | [
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-0.083837765... | 6 | 6 | 0.408761 | 2.272214 | 0.383384 | 2.19359 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_867578_Tl1I2Cl1 | Tl1 I2 Cl1 | Tl3 I6 Cl3 | R3m | 160 | 0.010973 | 2025-12-10 10:10:22 | 1,064 | 1.958645 | 1.897753 | 2.702986 | 0.060893 | 0.805234 | 0.744341 | 0.805234 | -9.020905 | 0.009573 | 0.008089 | 0.025213 | -9.153948 | 0.010203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.931814336896573, 0.001600391471904, 1.54071327842685], [2.2331894430807555, 4.402472533698191, 1.5381655152829368], [-0.1418547928550883, -0.0768731325356214, 9.161009389644875]], "pbc": [true, true, true], "a": 5.166... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.933368460863171, -0.002752195310866579, 1.5403692072457422], [2.2303209763448595, 4.399343375535325, 1.5368207812110937], [-0.19221372061058165, -0.10969823967597007, 9.320454377692935]], "pbc": [true, true, true], "a... | 0.014291 | 0.025213 | [
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0.01299... | 6 | 6 | 0.170908 | -0.064084 | 0.169658 | -0.056804 | mattergen | mattergen_base |
mtgn_3483585_Tl1I3 | Tl1 I3 | Tl2 I6 | C2/m | 12 | 0.006584 | 2025-12-10 09:39:32 | 1,064 | 2.270086 | 3.996852 | 5.695146 | 1.726766 | 1.698293 | 3.42506 | 3.42506 | -8.187896 | 0.097419 | 0.525288 | 1.001291 | -8.221457 | 0.046849 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.667396436625307, 0.1489585232343387, -2.345726526361514], [-1.7686696337488743, 4.995544813887039, -0.304943054885281], [0.5420398789153188, -0.0296041752526631, 8.220968976830452]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.105603546390283, 0.016836789907586854, -2.479985304185903], [-2.038405711463796, 5.314443386956028, -0.21903277890019918], [0.1061816663812127, -0.10168070688108789, 7.7335799810618315]], "pbc": [true, true, true], "a... | 0.541333 | 1.001291 | [
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0.0464643... | 1 | 1 | 0.108012 | -0.002276 | 0.110908 | -0.001288 | mattergen | mattergen_base |
mtgn_3153137_Ta1In1S2 | Ta1 In1 S2 | Ta1 In1 S2 | P-6m2 | 187 | 0.007718 | 2025-12-10 11:14:31 | 1,064 | 4.656231 | 4.654402 | 2.424152 | 0.001829 | 2.23025 | 2.232079 | 2.232079 | -26.054597 | 3.590361 | 3.59232 | 1.152135 | -26.234711 | 0.016111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3144416701477586, 0.0011053538398033, 4.99187253635e-05], [-1.6582266374392618, 2.8696805520030395, 0.0009586621678771], [0.0023733571360753, -0.0039963586488226, 8.27521725935098]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3553799829990427, 0.000715266126044965, -0.00020939160825697982], [-1.6790582257291002, 2.9057162299574206, 0.0013782020125629858], [0.0016848863341880308, -0.003287427992313171, 8.524405426683266]], "pbc": [true, tru... | 2.778272 | 3.59232 | [
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0.0302758... | 6 | 6 | 0.806015 | 1.512669 | 0.667484 | 1.597169 | mattergen | mattergen_base |
mtgn_1391747_Sb2Pd1Pt1 | Sb2 Pd1 Pt1 | Sb2 Pd1 Pt1 | P-3m1 | 164 | 0.001602 | 2025-12-10 09:56:00 | 1,064 | 4.806141 | 4.794607 | 5.332463 | 0.011534 | 0.537856 | 0.526322 | 0.537856 | -21.289159 | 3.895496 | 3.900174 | 2.610548 | -21.240347 | 0.006549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110878924686475, 0.0001603505623793, 0.0002852951645047], [-2.055700467067707, 3.559716229075876, 0.0023635956392737], [-0.0004055048623586, -0.0051750285974856, 5.603009797861102]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190944468458304, -0.00019944414532940114, 0.0006513586429834685], [-2.0960525121517297, 3.6301136534269234, 0.0033217109824578766], [8.619828940516759e-05, -0.0034925289192400317, 5.6205576744680155]], "pbc": [true, t... | 3.468739 | 3.900174 | [
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0.072328884... | 6 | 6 | 1.933266 | 1.812544 | 1.764859 | 1.69987 | mattergen | mattergen_base |
mtgn_1332758_S2Br2 | S2 Br2 | S2 Br2 | P-1 | 2 | 0.008229 | 2025-12-10 09:57:34 | 1,064 | 2.158146 | 2.521265 | 2.218208 | 0.363119 | 0.303057 | 0.060062 | 0.363119 | -11.078867 | 0.226259 | 0.49727 | 0.428657 | -11.447404 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6544904434088665, -0.7497104253048783, 1.2016575253210176], [0.6248449669160114, 5.260139448689865, 1.155717805908898], [-0.8530176103732451, -0.4428346952692587, 5.391792231637832]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.645037986952268, -0.4020618403342939, 2.16697542766103], [1.473348615078249, 5.710272026720553, 1.9569297800847232], [0.41437038260805803, 0.06161342368918215, 5.814219187383033]], "pbc": [true, true, true], "a": 5.14... | 0.384062 | 0.49727 | [
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-0.0129914... | 6 | 6 | 0.552482 | -0.024386 | 0.858482 | 0.022266 | mattergen | chemical_system |
mtgn_995917_Li1Y1S2 | Li1 Y1 S2 | Li1 Y1 S2 | P3m1 | 156 | 0.004355 | 2025-12-10 10:12:01 | 1,064 | 2.540634 | 2.540732 | 2.348798 | 0.000098 | 0.191934 | 0.191836 | 0.191934 | -23.994524 | 0.010922 | 0.010942 | 0.007238 | -23.963007 | 0.005683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9256553991461107, 0.0015486741232552, 0.000997438967909], [1.9615674561556071, 3.400565663096525, 0.0010163046802361], [0.0025781756647236, -0.0018707648785174, 6.509431501957511]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9740384152171644, 0.0018718845051951323, 0.0013584361255292098], [1.9860069062957633, 3.4424402354700727, 0.001340831055912506], [0.003189592505459732, -0.0016289862046054632, 6.585186779173579]], "pbc": [true, true, ... | 0.009701 | 0.010942 | [
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0.0386... | 6 | 6 | 0.059349 | -0.036089 | 0.066166 | -0.031135 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3181819_Na2Bi2 | Na2 Bi2 | Na2 Bi2 | Pmma | 51 | -0.000232 | 2025-12-10 10:57:51 | 1,064 | 1.475469 | 4.861036 | 2.651016 | 3.385568 | 2.210021 | 1.175547 | 3.385568 | -11.45177 | 2.207942 | 0.790048 | 1.413854 | -11.598558 | 0.005955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5009451456446072, 0.0008021464910305, -0.000313260862568], [0.0010702862059523, 5.784541831563093, 0.0008687082109519], [0.0010204521720155, -0.0013735139994214, 5.606946423652146]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4701990391171, 6.783999461576789e-05, -0.00039741479260226395], [-0.00014466181441502284, 5.6730645639759905, 0.000765006920265069], [0.0009039836044725147, -0.001564126313513096, 5.978545278639809]], "pbc": [true, tr... | 1.470615 | 2.207942 | [
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... | 1 | 1 | 0.714999 | 2.577842 | 0.603707 | 2.438751 | mattergen | mattergen_base |
mtgn_3640997_Ta2H2 | Ta2 H2 | Ta4 H4 | Cccm | 66 | 0.000008 | 2025-12-10 10:52:29 | 1,064 | 6.16403 | 6.162401 | 5.367379 | 0.001628 | 0.795022 | 0.796651 | 0.796651 | -31.075403 | 3.385212 | 3.389158 | 1.9631 | -31.050346 | 0.000172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9212697873564926, -0.446170199282368, -0.0021700968101999], [-0.4489487471147901, 2.9208470562691704, 0.0016313277303896], [0.0037476346789516, -0.0021804595223873, 4.798844305800929]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.980766810972665, -0.44945895792941, -0.002358624519298211], [-0.45228611642476574, 2.980392532075329, 0.0016742489664899407], [0.0035427745732795664, -0.0022147509546369825, 4.842827932091603]], "pbc": [true, true, tr... | 2.91249 | 3.389158 | [
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-0.0079996006257... | 6 | 6 | 0.506169 | 3.114125 | 0.594504 | 3.291555 | mattergen | mattergen_base |
mtgn_631022_Sr2Li1Au1 | Sr2 Li1 Au1 | Sr6 Li3 Au3 | R3m | 160 | 0.000006 | 2025-12-10 09:44:04 | 1,064 | 2.749317 | 2.661405 | 2.142618 | 0.087913 | 0.518787 | 0.606699 | 0.606699 | -10.119361 | 3.758224 | 3.920749 | 3.966549 | -10.29208 | 0.013549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.295536242277295, 0.0028993138539624, 1.2257874423163386], [1.9749403307426812, 3.814778406975101, 1.2259185311190641], [-0.0377452269295343, -0.0229909248499693, 8.299414851686127]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3601585572385195, 0.00013464658014680607, 1.2439585523578254], [2.0021442904257665, 3.8731919556878944, 1.2441343414155301], [0.006160921730316636, 0.0038378327832897215, 8.26684388036311]], "pbc": [true, true, true],... | 3.881841 | 3.966549 | [
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-0.03527... | 6 | 6 | 0.658623 | 3.974484 | 0.659211 | 3.977796 | mattergen | mattergen_base |
mtgn_3347440_Ce1Mg3 | Ce1 Mg3 | Ce1 Mg3 | P4/mmm | 123 | 0.000176 | 2025-12-10 11:09:01 | 1,064 | 3.898691 | 3.898806 | 5.260341 | 0.000115 | 1.361536 | 1.36165 | 1.36165 | -10.389943 | 6.556111 | 6.558085 | 4.662777 | -10.600032 | 0.010744 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1528457859986796, -0.0057180792858316, 0.0004293294641563], [0.0054750356699407, 3.152653619018837, 0.0036949742645247], [-0.0015206550019853, -0.0110098878542741, 9.361793646467257]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1462973012307516, -0.0056213899522321465, 0.0005079999463109192], [0.005549248310770064, 3.1464838019104624, 0.00379077386845826], [-0.0013784667328261334, -0.011347081768753466, 9.928566020221155]], "pbc": [true, tru... | 5.925658 | 6.558085 | [
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-0.0403770627... | 6 | 6 | 0.616472 | 1.722112 | 0.645755 | 1.613506 | mattergen | mattergen_base |
mtgn_3257224_Li1Mn1Ge1Ir1 | Li1 Mn1 Ge1 Ir1 | Li4 Mn4 Ge4 Ir4 | F-43m | 216 | null | 2025-12-10 12:08:28 | 1,064 | 3.048208 | 3.047525 | 3.047743 | 0.000683 | 0.000218 | 0.000465 | 0.000683 | -24.522339 | 2.867259 | 2.867491 | 2.868647 | -25.951653 | 0.000213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.576160004050359, -0.0026434741540615, 2.066366835519436], [1.1922857523088697, 3.3704199953759773, 2.070968325775132], [-0.002765293751745, -0.0039154318470657, 4.130675600245345]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.686411629562197, -0.0013193121298403756, 2.1304920176298965], [1.229604286539153, 3.473685213290668, 2.136558227316272], [-0.0023328259122324018, -0.00204858922911846, 4.257966016899093]], "pbc": [true, true, true], "... | 2.867799 | 2.868647 | [
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-0.02083539084... | 6 | 6 | 1.197101 | 0.681948 | 1.04059 | 0.537737 | mattergen | mattergen_base |
mtgn_2940974_Li1Pd1Au2 | Li1 Pd1 Au2 | Li2 Pd2 Au4 | I-4m2 | 119 | -0.000253 | 2025-12-10 12:05:08 | 1,064 | 5.348547 | 5.341491 | 4.381649 | 0.007056 | 0.959842 | 0.966898 | 0.966898 | -14.991825 | 2.784934 | 2.809524 | 3.361703 | -15.123571 | 0.000328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.600226893874271, 0.0062895665658449, -1.5572273579477436], [-0.666743859648329, 3.5380551142904837, -1.5576726193556165], [-0.0422919378244929, -0.0503561290722472, 4.863720844836847]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.710590058320363, 0.001229117031865252, -1.6007469664453993], [-0.6923342512372209, 3.644986002414141, -1.601187659610421], [-0.08155649842299655, -0.09775527672666776, 4.911484450050264]], "pbc": [true, true, true], "... | 2.985387 | 3.361703 | [
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0.042044689... | 6 | 6 | 0.543187 | 1.547503 | 0.629843 | 1.659763 | mattergen | mattergen_base |
mtgn_3633631_Li1Ta1S2 | Li1 Ta1 S2 | Li1 Ta1 S2 | P-6m2 | 187 | 0.002916 | 2025-12-10 15:49:53 | 1,064 | 4.029652 | 4.029454 | 3.380074 | 0.000199 | 0.64938 | 0.649579 | 0.649579 | -26.956743 | 0.071396 | 0.071387 | 0.104391 | -27.051504 | 0.003268 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.311333086790318, 0.0037017978114507, 0.0010387593467818], [-1.6593028069343898, 2.8657790135710397, -0.0004755635085831], [0.0010187136276711, 0.0009085065714499, 6.6035664337922375]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.352295871064998, 0.004456550978246101, 0.0005707166092508842], [-1.6792161185548344, 2.9016810323640105, -0.000422240063955522], [8.347402950902571e-05, 0.0005029691494099603, 6.6279716946036755]], "pbc": [true, true,... | 0.082391 | 0.104391 | [
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0.09914... | 6 | 6 | 0.952314 | 1.163376 | 0.955639 | 1.222332 | mattergen | mattergen_base |
mtgn_662032_Cr2Rh1N1 | Cr2 Rh1 N1 | Cr2 Rh1 N1 | P-3m1 | 164 | 0.011013 | 2025-12-10 15:07:39 | 1,064 | 5.465383 | 5.4633 | 5.316423 | 0.002083 | 0.146878 | 0.148961 | 0.148961 | -35.757375 | 6.097148 | 6.099692 | 4.2497 | -36.037453 | 0.007639 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.687534864333215, -0.0004602291854095, 0.0008800780689427], [-1.3434748577669768, 2.3276476774365227, -0.0002404464057837], [-0.0025585399437247, -0.0005888867843729, 6.5773677778142225]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7434186114464807, -0.0005387795660266084, 0.0007926982239981138], [-1.3714703554352847, 2.376177340481123, -0.0003473791500568741], [-0.0028280541886074825, -0.0010165157321411088, 6.570420989371377]], "pbc": [true, t... | 5.48218 | 6.099692 | [
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-0.003247394... | 6 | 6 | 0.49953 | 0.956131 | 0.493172 | 0.982655 | mattergen | mattergen_base |
mtgn_1042281_Li1Cr1S2 | Li1 Cr1 S2 | Li3 Cr3 S6 | R3m | 160 | 0.00723 | 2025-12-10 16:23:48 | 1,064 | 2.497179 | 2.457432 | 2.719551 | 0.039747 | 0.262119 | 0.222372 | 0.262119 | -22.3757 | 2.470608 | 2.515288 | 1.152414 | -23.710663 | 0.026018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.097396258464201, -0.0005420176024775, 0.862317546956352], [1.429446665197298, 2.7483125688806873, 0.8633632345908168], [-0.1605154863671131, -0.0959627064396263, 6.619336254827501]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.372030628791443, -0.0006883717146920307, 0.9364055092066402], [1.5564529747089515, 2.9914153297509904, 0.9362792544964945], [0.022301830550853066, 0.012088992343817334, 6.477655692990433]], "pbc": [true, true, true], ... | 2.046103 | 2.515288 | [
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0.0602... | 6 | 6 | 0.228569 | 0.132749 | 0.452237 | 0.148863 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3323646_Li1Cr1O2 | Li1 Cr1 O2 | Li1 Cr1 O2 | P3m1 | 156 | 0.005786 | 2025-12-10 16:02:06 | 1,064 | 0.701032 | 0.701029 | 2.308484 | 0.000003 | 1.607455 | 1.607452 | 1.607455 | -28.364957 | 3.424667 | 3.436094 | 0.086009 | -27.518688 | 0.028434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7397791955163053, 0.0032416691520102, -3.54438978579e-05], [-1.3726258922336738, 2.37081690570593, 0.0006030127745068], [0.0011588541214566, -0.0030638740313704, 5.281553662909983]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0070861746308815, 0.003693136729798243, 2.2018861601060177e-05], [-1.5064289861098918, 2.6018156485424293, 0.0005010962189828516], [0.0013856608933946403, -0.003417560112341162, 5.109354064420076]], "pbc": [true, true... | 2.31559 | 3.436094 | [
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-0.05... | 6 | 6 | 0.098335 | 0.112406 | 0.140432 | 0.152729 | mattergen | mattergen_base |
mtgn_3582154_Sr2Bi1Cl1 | Sr2 Bi1 Cl1 | Sr2 Bi1 Cl1 | P4/mmm | 123 | 0.008607 | 2025-12-10 13:21:56 | 1,064 | 3.699963 | 3.400305 | 3.400747 | 0.299658 | 0.000442 | 0.299216 | 0.299658 | -14.738965 | 1.541988 | 0.135914 | 0.135941 | -14.995401 | 0.00021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.371068317063018, 0.0030328647856325, -0.0073070829792099], [-0.0056839997123813, 5.708093565405882, -0.0021965891386443], [0.0061983727474091, 0.0022379324500362, 5.708206311567182]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2473834949135725, 0.0020785621996708328, -0.008319697510581307], [-0.006811426342535093, 5.800097583755255, -0.002484040022846399], [0.004878424338282008, 0.00201935264103113, 5.800098448550996]], "pbc": [true, true, ... | 0.604614 | 1.541988 | [
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-0.014783... | 6 | 6 | 0.276368 | 0.781692 | 0.285437 | 0.804581 | mattergen | mattergen_base |
mtgn_580052_Li2Te2 | Li2 Te2 | Li2 Te2 | P6_3/mmc | 194 | 0.009917 | 2025-12-10 15:45:49 | 1,064 | 1.581691 | 1.578705 | 2.025298 | 0.002986 | 0.446593 | 0.443607 | 0.446593 | -12.770611 | 0.804392 | 0.810253 | 0.01148 | -12.978179 | 0.000678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.335441214865654, -0.001975031091619, 0.0006143108455413], [-2.1675663686163382, 3.7534310251794203, 0.0042581621598827], [-0.002991369391968, -0.0069154763309799, 6.083919940223334]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.387585693501394, -0.001954324341856324, 0.0015575666731037791], [-2.1935971631877687, 3.7987893765197063, 0.004137719437213209], [-0.0017057284315147813, -0.006442534439078733, 6.097551488353853]], "pbc": [true, true,... | 0.542042 | 0.810253 | [
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0.065063425297... | 1 | 1 | 1.258976 | 1.378196 | 1.304297 | 1.452956 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3540640_K1Bi2Au1 | K1 Bi2 Au1 | K1 Bi2 Au1 | P2/m | 10 | -0.000068 | 2025-12-10 14:27:09 | 1,064 | 3.89168 | 4.338126 | 4.833347 | 0.446446 | 0.495221 | 0.941667 | 0.941667 | -12.948593 | 4.36733 | 2.840939 | 2.861144 | -13.154266 | 0.020242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448975376028132, 0.0009473002310309, -0.0047091875379722], [-0.0042778281686565, 5.138592952487796, -1.9709937611434303], [0.0046040662135872, 0.1071486770554793, 5.61996635908077]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4868985048021, 0.00015258042704953135, -0.007110187766994843], [-0.0042711087312899704, 5.317439764698013, -2.0598427233048167], [0.001816680524534838, 0.08131074705961173, 5.795673716347161]], "pbc": [true, true, tru... | 3.356471 | 4.36733 | [
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0.0077245... | 6 | 6 | 0.72724 | 1.496241 | 0.652922 | 1.484331 | mattergen | mattergen_base |
mtgn_3157062_Li1Nb1Pt2 | Li1 Nb1 Pt2 | Li1 Nb1 Pt2 | P4/mmm | 123 | -0.002432 | 2025-12-10 16:33:16 | 1,064 | 7.960879 | 7.96075 | 4.23788 | 0.000129 | 3.72287 | 3.722999 | 3.722999 | -26.786487 | 4.472314 | 4.47091 | 0.941343 | -26.642315 | 0.015366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.833497874060043, -0.0004211980121715, -0.0004356281886732], [0.0003412066262551, 2.833480598877751, 0.0002333555558267], [0.0009219910900111, 0.000731438197991, 6.906607862624279]], "pbc": [true, true, true], "a": 2.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8950694310849565, -0.00038290803200762295, -0.00041685843165983904], [0.0003960334158964414, 2.895099467459387, -1.985465198795376e-05], [0.0010055030024006236, 9.080974787898447e-05, 7.069183795536599]], "pbc": [true... | 3.294856 | 4.472314 | [
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0.065212... | 6 | 6 | 0.824832 | 3.837523 | 0.746374 | 3.631767 | mattergen | mattergen_base |
mtgn_3323161_Li1Pd3 | Li1 Pd3 | Li1 Pd3 | Pmm2 | 25 | 0.000179 | 2025-12-10 12:48:21 | 1,064 | 3.384939 | 4.360335 | 3.391388 | 0.975396 | 0.968947 | 0.006449 | 0.975396 | -18.520254 | 6.613797 | 4.027248 | 4.530829 | -18.470827 | 0.011736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7311658409959687, -0.0045492839656564, 0.0015400508579557], [0.007382967198919, 4.440216047513974, 0.0086529740458968], [-0.003256669968559, -0.0086083911773101, 4.649245953781782]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7870814099193963, -0.004240063636092361, 0.002135058001207551], [0.008139826180824294, 4.498044936072676, 0.008582155582433663], [-0.002361963253118978, -0.00899216707048544, 4.7516429773675295]], "pbc": [true, true, ... | 5.057291 | 6.613797 | [
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0.02269... | 6 | 6 | 0.61202 | 3.099476 | 0.666037 | 3.181941 | mattergen | mattergen_base |
mtgn_3260136_S1O1F2 | S1 O1 F2 | S1 O1 F2 | P1 | 1 | 0.001914 | 2025-12-10 14:43:44 | 1,064 | 1.463797 | 1.605834 | 1.546707 | 0.142037 | 0.059127 | 0.08291 | 0.142037 | -18.873788 | 0.000888 | 0.001495 | 0.001261 | -19.066847 | 0.018655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097081693287226, 0.0511222547931257, -1.0612377853412982], [-1.9552492535410042, 3.7520044398562846, -1.6688248209945415], [0.1019615199271154, -0.1010014252354024, 4.8335819558043145]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.289421444996152, 0.03776042004388522, -1.112619330738086], [-2.046030648908648, 3.83997056870211, -1.6972671173884515], [0.07791241486514362, -0.0996419728928357, 4.957018482556414]], "pbc": [true, true, true], "a": 4... | 0.001214 | 0.001495 | [
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-0.19045... | 8 | 8 | 0.094396 | -0.001762 | 0.11495 | -0.004383 | mattergen | mattergen_base |
mtgn_1304325_Pd1Pt1O2 | Pd1 Pt1 O2 | Pd1 Pt1 O2 | Pmmm | 47 | 0.011026 | 2025-12-10 15:54:10 | 1,064 | 3.187512 | 1.873085 | 4.570482 | 1.314428 | 2.697398 | 1.38297 | 2.697398 | -22.735099 | 0.328077 | 5.805958 | 1.904865 | -22.646164 | 0.002449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1023661893342163, -0.0038210615896256, 0.0008230236435991], [0.0042844215725117, 3.043878916276667, 0.0019084159703127], [-0.0017037672427264, -0.0039387569862761, 5.448195929002736]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1582459426200233, -0.002968297482836439, 0.0008724400539145754], [0.005327264961206425, 3.144622178924357, 0.001548111589151309], [-0.0016197125758757346, -0.004695915398510922, 5.350407092974828]], "pbc": [true, true... | 2.679633 | 5.805958 | [
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0.15758... | 6 | 6 | 1.202745 | 0.148763 | 1.157316 | 0.152881 | mattergen | mattergen_base |
mtgn_862671_V1Hg1S2 | V1 Hg1 S2 | V1 Hg1 S2 | P-6m2 | 187 | 0.002162 | 2025-12-10 12:43:26 | 1,064 | 3.63823 | 3.661793 | 3.342373 | 0.023562 | 0.31942 | 0.295858 | 0.31942 | -19.917995 | 1.248808 | 1.207073 | 0.320865 | -20.332047 | 0.013241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1534340944094437, 0.002638483137561, 0.014656071716853], [-1.5746373291116893, 2.7296526137258077, -0.0023508742440615], [-0.0094475861283861, -0.0174853073006983, 8.835873953661936]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.196417857305662, 0.0006167424788135465, 0.015330577809148198], [-1.5978838387550276, 2.767887814377486, -0.0023866838777958127], [-0.009187116581020957, -0.01734293314839413, 9.156996518075717]], "pbc": [true, true, t... | 0.925582 | 1.248808 | [
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0.... | 6 | 6 | 0.472238 | 0.040909 | 0.448265 | 0.066891 | mattergen | mattergen_base |
mtgn_3156107_Sb1Te1Pt1Br1 | Sb1 Te1 Pt1 Br1 | Sb1 Te1 Pt1 Br1 | P3m1 | 156 | null | 2025-12-10 14:48:29 | 1,064 | 5.730522 | 5.729568 | 4.197795 | 0.000954 | 1.531773 | 1.532727 | 1.532727 | -16.773763 | 1.977115 | 1.981249 | 1.704049 | -16.790989 | 0.044243 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.11946820409028, 0.0010617784965241, 0.0005284982421721], [-2.060535512302397, 3.5672187161319973, 0.0025499002450752], [-4.5412637738e-05, -0.0051450888929393, 7.899199581922789]], "pbc": [true, true, true], "a": 4.11... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154127619080245, 0.0011600565429961567, 0.0015577072548025284], [-2.077793919847846, 3.59679320289135, 0.002407679944436274], [0.001903941659229936, -0.004812489944274217, 8.52925014594709]], "pbc": [true, true, true]... | 1.887471 | 1.981249 | [
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0.08404890... | 6 | 6 | 0.913072 | 0.575734 | 1.047611 | 0.744487 | mattergen | mattergen_base |
mtgn_1320485_V1Ir2W1 | V1 Ir2 W1 | V1 Ir2 W1 | Pmm2 | 25 | -0.001654 | 2025-12-10 15:23:47 | 1,064 | 5.623386 | 4.562733 | 4.568575 | 1.060653 | 0.005842 | 1.054811 | 1.060653 | -41.088217 | 2.179052 | 3.903976 | 2.038229 | -41.409161 | 0.009234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7290296042973163, -0.0043596534419845, 0.002860410111289], [0.006853294004521, 4.367410527892592, 0.0021504310287463], [-0.0050921049313268, -0.0021791497404706, 4.725153164993308]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.75932070717935, -0.004233885857511093, 0.0030464923389441076], [0.007223335013867852, 4.424970841144685, 0.002159340593144002], [-0.004896114029326154, -0.0022317197262829163, 4.791761353475739]], "pbc": [true, true, ... | 2.707086 | 3.903976 | [
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0.1032433618... | 6 | 6 | 1.099412 | 1.397931 | 1.11622 | 1.377611 | mattergen | mattergen_base |
mtgn_3561763_Ce1Ge2Pd1 | Ce1 Ge2 Pd1 | Ce3 Ge6 Pd3 | R-3m | 166 | 0.001691 | 2025-12-10 16:10:32 | 1,064 | 4.643424 | 4.702789 | 4.770037 | 0.059365 | 0.067248 | 0.126613 | 0.126613 | -23.032275 | 3.936405 | 4.003826 | 2.697768 | -23.272522 | 0.009607 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.882337185533011, 0.0007955965400126, 1.5560976514294866], [1.6290526490829365, 3.524608717673231, 1.5547592386583409], [-0.045390854022095, -0.0268814241346516, 5.734411343688832]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.949690870744857, 0.000443281257307986, 1.5832265899384466], [1.6569991365668895, 3.5858193084107985, 1.5818227887947356], [-0.01468419247389443, -0.007305142514323973, 5.755814750162656]], "pbc": [true, true, true], "... | 3.546 | 4.003826 | [
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0.062775... | 6 | 6 | 0.503153 | 1.278736 | 0.46853 | 1.233417 | mattergen | mattergen_base |
mtgn_3456480_Y2S2 | Y2 S2 | Y6 S6 | R3m | 160 | 0.014904 | 2025-12-10 14:43:32 | 1,064 | 3.525115 | 3.495234 | 6.011819 | 0.029881 | 2.516585 | 2.486704 | 2.516585 | -29.046321 | 4.091569 | 3.887565 | 2.655611 | -28.89312 | 0.004452 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6548196023945696, 0.0006790439066354, 1.0202538794396305], [1.684660514524653, 3.2433355249706577, 1.0209555633136431], [-0.0026789906587999, -0.0028713577213444, 7.065093001883178]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6841803785351916, -0.00022040462983599223, 1.0282887347591867], [1.6973907013561713, 3.270265935696239, 1.0289967335968635], [-0.02271034109786752, -0.015066228552174807, 7.192455358687804]], "pbc": [true, true, true]... | 3.544915 | 4.091569 | [
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0.07637... | 6 | 6 | 0.679156 | 0.897745 | 0.844626 | 1.007813 | mattergen | mattergen_base |
mtgn_1038272_Ca1Ge1Te2 | Ca1 Ge1 Te2 | Ca3 Ge3 Te6 | R-3m | 166 | 0.014632 | 2025-12-10 15:27:13 | 1,064 | 4.281349 | 4.295446 | 4.018216 | 0.014096 | 0.27723 | 0.263133 | 0.27723 | -15.927478 | 0.091922 | 0.093017 | 0.070417 | -16.069298 | 0.008279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215182043635269, -0.0012220282164667, 1.2604369579380805], [1.9203901372056613, 3.75262727660849, 1.2614191460200197], [-0.0005763822423593, 0.000299344873969, 7.676444022636657]], "pbc": [true, true, true], "a": 4.39... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.243971078850696, -0.0015767585162857268, 1.2695813983185233], [1.9333423822466738, 3.777829709311558, 1.2700861618893398], [0.07162770782229012, 0.043490018072381655, 7.49076303761725]], "pbc": [true, true, true], "a"... | 0.085119 | 0.093017 | [
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0.11... | 1 | 1 | 2.879547 | 1.532761 | 2.716367 | 1.461209 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_573584_Li1Sc1S2 | Li1 Sc1 S2 | Li1 Sc1 S2 | P3m1 | 156 | 0.007277 | 2025-12-10 15:43:59 | 1,064 | 2.871573 | 2.871678 | 2.497403 | 0.000104 | 0.374274 | 0.37417 | 0.374274 | -23.314376 | 0.023088 | 0.023088 | 0.011132 | -23.459988 | 0.007493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6954572350570443, 0.0024231008316505, -0.0016565568811874], [-1.8499251831394408, 3.19910322890365, -0.0023154751078999], [-3.89812014892e-05, 0.0033043212310269, 6.39748651735204]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.752538221627791, 0.002555441280094877, -0.0010541842727891933], [-1.8784181334792576, 3.2487774300543246, -0.002663773492951297], [0.001047567600658772, 0.003358860976163245, 6.495810072066779]], "pbc": [true, true, t... | 0.019102 | 0.023088 | [
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0.040174... | 6 | 6 | 0.124634 | 0.004718 | 0.127907 | 0.021746 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3362499_Co1Ni1O2 | Co1 Ni1 O2 | Co1 Ni1 O2 | Pmmm | 47 | null | 2025-12-10 13:18:09 | 1,064 | 4.609958 | 3.953119 | 4.406435 | 0.656839 | 0.453316 | 0.203523 | 0.656839 | -25.668288 | 2.701521 | 2.806341 | 3.105764 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7958985679853363, -0.0023299812333458, 0.0022290714451929], [0.0066702735871859, 2.7343905861119087, 0.0011115031712158], [-0.002154586951185, -0.0024305409953758, 5.077287117004899]], "pbc": [true, true, true], "a": ... | null | 2.871209 | 3.105764 | null | [
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-0.0881... | null | 6 | null | null | 0.406385 | 0.254311 | mattergen | mattergen_base |
mtgn_3447373_K1Co1O2 | K1 Co1 O2 | K2 Co2 O4 | C2/m | 12 | null | 2025-12-10 13:16:40 | 1,064 | 1.02339 | 1.502726 | 2.230252 | 0.479336 | 0.727525 | 1.206862 | 1.206862 | -22.260265 | 0.589853 | 0.267181 | 0.133124 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7096874402967694, -0.0004316708295989, 0.6881434809728303], [1.403024996339963, 3.7631915697736993, 0.1868942709848594], [-0.019383518840988, 0.3998223854717612, 5.79228657040724]], "pbc": [true, true, true], "a": 2.7... | null | 0.330053 | 0.589853 | null | [
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... | null | 6 | null | null | 0.382149 | 0.070509 | mattergen | mattergen_base |
mtgn_3635873_V1Co1Te2 | V1 Co1 Te2 | V2 Co2 Te4 | Cm | 8 | -0.00003 | 2025-12-10 15:15:12 | 1,064 | 4.896585 | 4.849071 | 3.87761 | 0.047514 | 0.971461 | 1.018976 | 1.018976 | -23.565155 | 1.734545 | 1.736085 | 1.045876 | -23.586943 | 0.046962 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8379326200645707, 0.2046450810868103, -0.0649030895010055], [-2.1025413055129123, 3.0813963279575236, -0.9289000508336341], [1.9380281547564324, -1.0707611550776919, 7.3329239043928185]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8949969475541755, 0.19132110850306233, -0.08104650866653688], [-2.142776900714123, 3.12424751013261, -0.9225784371413356], [1.943985491071251, -0.8876135434366005, 8.020518307100735]], "pbc": [true, true, true], "a": ... | 1.505502 | 1.736085 | [
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0.069383... | 6 | 6 | 0.873914 | 0.309201 | 0.853378 | 0.395935 | mattergen | mattergen_base |
mtgn_3496556_Li1In1Te2 | Li1 In1 Te2 | Li3 In3 Te6 | R3m | 160 | 0.015117 | 2025-12-10 15:21:31 | 1,064 | 3.250774 | 3.188553 | 3.553149 | 0.062221 | 0.364596 | 0.302375 | 0.364596 | -13.019828 | 0.554376 | 0.564864 | 0.243657 | -13.172043 | 0.013788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341426216114539, 0.0305893762820265, 1.284905095787365], [1.9570491149622717, 3.8803153418071448, 1.2698222311980445], [0.0594750525959096, 0.065516204284543, 7.741245091702178]], "pbc": [true, true, true], "a": 4.527... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409272197417932, 0.027754247471540913, 1.3018156454716667], [1.9850810136005317, 3.935507614925922, 1.285279086500597], [0.06602987229418988, 0.06735449031006936, 7.82372777379958]], "pbc": [true, true, true], "a": 4.... | 0.454299 | 0.564864 | [
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0.0206... | 1 | 1 | 0.142824 | 0.111381 | 0.147081 | 0.146254 | mattergen | mattergen_base |
mtgn_1304332_K2In2 | K2 In2 | K6 In6 | R-3m | 166 | 0.000027 | 2025-12-10 16:08:06 | 1,064 | 3.053485 | 3.156131 | 2.39317 | 0.102647 | 0.762961 | 0.660315 | 0.762961 | -7.627244 | 1.436686 | 1.31197 | 2.576812 | -8.146807 | 0.010984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635165484568907, 0.0013055269035478, 1.8862978064538796], [1.9349911714313939, 4.213534603250513, 1.8844591994500688], [-0.8812428674127255, -0.5612516893252354, 8.828183627468679]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.708148701819737, 0.0003611820820746217, 1.913100591851682], [1.9648950849845597, 4.278703109301359, 1.9104648783697304], [-0.9136801440076491, -0.5834595469918468, 8.999546482870505]], "pbc": [true, true, true], "a": ... | 1.775156 | 2.576812 | [
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-0.108033... | 6 | 6 | 0.81252 | 1.638592 | 0.825697 | 1.614974 | mattergen | mattergen_base |
mtgn_2855834_Li1Nb1Pd2 | Li1 Nb1 Pd2 | Li1 Nb1 Pd2 | P4/mmm | 123 | -0.002362 | 2025-12-10 16:26:03 | 1,064 | 3.679515 | 3.679692 | 4.562059 | 0.000177 | 0.882367 | 0.882544 | 0.882544 | -24.014625 | 4.913433 | 4.913088 | 2.965887 | -23.903799 | 0.008283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8452454109976375, -0.0002390402884835, 0.0001413069488743], [0.0004274998586731, 2.845230982629538, 0.0005956128265616], [8.22896078308e-05, -0.0021072390381663, 6.951193777603878]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9127608202072865, -0.0003395553402291426, 5.217268541577734e-05], [0.00034278120603228375, 2.9127649251635543, 0.0006787140192645655], [-0.00013790567854191963, -0.0019771763568140087, 7.0540588880298]], "pbc": [true,... | 4.264136 | 4.913433 | [
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mtgn_3051058_Li1In1O2 | Li1 In1 O2 | Li1 In1 O2 | P3m1 | 156 | 0.000328 | 2025-12-10 15:18:50 | 1,064 | 2.068099 | 2.067858 | 1.952389 | 0.000242 | 0.115469 | 0.115711 | 0.115711 | -21.346523 | 0.005899 | 0.0059 | 0.004635 | -21.461506 | 0.007959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.247233049492334, 0.0037165370141243, -0.0055224588400819], [-1.6272449525332573, 2.809541630691263, 0.0003894831108128], [0.0116943079351579, 0.0064349438014281, 5.273937206783054]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2595969135098417, 0.0030877163230091306, -0.005963288366560606], [-1.6339994668310804, 2.8221853150195817, 0.00036155704307341385], [0.011057337926179614, 0.0060129367636395535, 5.294581735574697]], "pbc": [true, true... | 0.005478 | 0.0059 | [
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mtgn_777927_K1Ga1Ag2 | K1 Ga1 Ag2 | K3 Ga3 Ag6 | R-3m | 166 | 0.002275 | 2025-12-10 16:00:04 | 1,064 | 1.231455 | 1.239128 | 2.248574 | 0.007674 | 1.009446 | 1.01712 | 1.01712 | -9.635664 | 3.542031 | 3.734359 | 0.473166 | -10.009254 | 0.004536 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.313362287262799, 0.0110650403628069, 1.631634141271938], [1.8337997974737446, 3.898702830423958, 1.6373021315309144], [0.0291857791947286, 0.0108414918732104, 6.5388596665257435]], "pbc": [true, true, true], "a": 4.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.390927170924073, 0.01583226902528621, 1.6533209430690157], [1.870672042439573, 3.970888031030084, 1.6596776904766022], [0.024020735754995286, 0.008455022388040096, 6.6407421335077]], "pbc": [true, true, true], "a": 4.... | 2.583185 | 3.734359 | [
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mtgn_3394956_Sc2Cd1C1 | Sc2 Cd1 C1 | Sc6 Cd3 C3 | R-3m | 166 | -0.000008 | 2025-12-10 16:12:56 | 1,064 | 4.25639 | 4.276281 | 4.060607 | 0.019892 | 0.215674 | 0.195783 | 0.215674 | -24.156016 | 4.101774 | 4.303915 | 1.451113 | -24.574282 | 0.00479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2187912228492084, -0.0005624226851872, 0.6862465162178634], [1.537056650153825, 2.8281770319137993, 0.6881966706450774], [0.0126040891739866, 0.0054205288878143, 7.854800600840778]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.25570928760288, -0.0009724804804475825, 0.693391444049321], [1.554356419748588, 2.860233596363882, 0.695244378614915], [0.0021896632947435678, -0.0011554692120549486, 7.986069977753911]], "pbc": [true, true, true], "a... | 3.285601 | 4.303915 | [
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0.08434... | 6 | 6 | 0.729747 | 2.053377 | 0.757207 | 1.979445 | mattergen | mattergen_base |
mtgn_3407830_Li1Sc1Pd1Pt1 | Li1 Sc1 Pd1 Pt1 | Li1 Sc1 Pd1 Pt1 | Pmmm | 47 | 0.000686 | 2025-12-10 15:55:56 | 1,064 | 5.38771 | 4.648659 | 5.688723 | 0.739051 | 1.040063 | 0.301012 | 1.040063 | -22.802038 | 1.420641 | 2.280819 | 1.837706 | -23.002449 | 0.000107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5854215078801643, 0.000439099506451, 0.0001550756592781], [4.7766704808e-06, 4.149311186052352, -0.0003794617887613], [-2.93357907211e-05, 0.0002075871050653, 4.003814054113105]], "pbc": [true, true, true], "a": 3.585... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.563048250888133, 0.0002938725630505456, 6.744418018512717e-05], [-0.00017277741507844906, 4.255191604712362, -0.00021489831727432998], [-0.00013627816209913076, 0.00038551267689983704, 4.195513635405319]], "pbc": [tru... | 1.846389 | 2.280819 | [
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0.00... | 6 | 6 | 0.981829 | 3.09616 | 0.815484 | 3.023349 | mattergen | mattergen_base |
mtgn_769347_Sc2In1Co1 | Sc2 In1 Co1 | Sc2 In1 Co1 | P4/mmm | 123 | -0.002599 | 2025-12-10 16:29:16 | 1,064 | 5.030575 | 5.031277 | 4.9638 | 0.000702 | 0.067477 | 0.066775 | 0.067477 | -23.588714 | 2.772973 | 2.769178 | 2.938998 | -24.160751 | 0.000658 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1582035720692962, 0.0009045404082444, -0.0006448156004017], [-0.0015059083242632, 3.158728478125602, -0.0010500976491445], [0.000811577339953, 0.0015964350732901, 7.2734941857657205]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1972522714629488, 0.0009906711066515251, -0.0006144374193863635], [-0.0014493778307067017, 3.1971410941018705, -0.0010771532084799078], [0.0009302746371264852, 0.001616397212962336, 7.471981489392078]], "pbc": [true, ... | 2.82705 | 2.938998 | [
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-0.00946... | 6 | 6 | 0.139464 | 1.76337 | 0.080301 | 1.61519 | mattergen | mattergen_base |
mtgn_2893861_Li1Mg1Cd1In1 | Li1 Mg1 Cd1 In1 | Li1 Mg1 Cd1 In1 | P4mm | 99 | -0.000291 | 2025-12-10 14:46:01 | 1,064 | 1.466802 | 1.465579 | 5.568015 | 0.001223 | 4.102436 | 4.101213 | 4.102436 | -7.461004 | 5.147593 | 5.164922 | 0.66715 | -7.902255 | 0.004199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.483440405267695, 0.0008242106204447, -0.0003219452204415], [-0.0007921812856825, 3.4847876033144773, -0.000424606942197], [1.13048138791e-05, 0.0003146744491291, 6.574816691088375]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.439922825026967, 0.0002879101327503688, -0.0003184241788254227], [-0.0013083509950429732, 3.4400487851199544, -0.0005427067574745605], [5.24770941344692e-05, 0.00017213662232884596, 7.109108144364587]], "pbc": [true, ... | 3.659888 | 5.164922 | [
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-0... | 6 | 6 | 0.264411 | 0.875257 | 0.216047 | 0.747126 | mattergen | mattergen_base |
mtgn_3371851_Li1Nb1S2 | Li1 Nb1 S2 | Li3 Nb3 S6 | R3m | 160 | 0.005553 | 2025-12-10 12:53:19 | 1,064 | 4.20775 | 4.246165 | 3.24765 | 0.038415 | 0.998515 | 0.9601 | 0.998515 | -25.622218 | 0.085782 | 0.087856 | 0.02705 | -25.38567 | 0.012444 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.229273132759139, -0.0013573548913815, 0.8379852812349685], [1.507440493009387, 2.856119235353446, 0.8368030468553618], [0.0015925925585838, 0.0037534942802795, 6.6386936560953345]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.276736682761185, -0.0014579066796485674, 0.851075578623074], [1.5294563197467368, 2.898383733067628, 0.8501417839214082], [-0.014387905172300026, -0.005193371048021426, 6.804077592362556]], "pbc": [true, true, true], ... | 0.066896 | 0.087856 | [
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0.10110532... | 6 | 6 | 0.440773 | 0.57021 | 0.51103 | 0.673483 | mattergen | mattergen_base |
mtgn_3250650_Cr2Pt1N1 | Cr2 Pt1 N1 | Cr6 Pt3 N3 | R-3m | 166 | 0.01337 | 2025-12-10 14:52:11 | 1,064 | 5.663308 | 5.63918 | 4.935259 | 0.024128 | 0.703921 | 0.728049 | 0.728049 | -34.507857 | 3.27276 | 3.4114 | 3.937078 | -34.893341 | 0.004066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.790266899153229, -0.0016734606993792, 0.6279643713401011], [1.3289115813757955, 2.4529015926529754, 0.62964335061357], [0.0129149942396038, 0.0042682241894759, 6.460887855000639]], "pbc": [true, true, true], "a": 2.86... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8436624615403754, -0.003915658152543202, 0.6401890734363536], [1.3524321200529108, 2.5007905594856044, 0.6417555774174154], [0.03488190567005493, 0.016957431921762273, 6.489965356881521]], "pbc": [true, true, true], "... | 3.540413 | 3.937078 | [
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mtgn_3627043_Ce1P1H1Ir1 | Ce1 P1 H1 Ir1 | Ce1 P1 H1 Ir1 | P-6m2 | 187 | -0 | 2025-12-10 16:31:51 | 1,064 | 5.439375 | 5.437649 | 4.70732 | 0.001726 | 0.730329 | 0.732055 | 0.732055 | -27.469427 | 3.151667 | 3.145128 | 2.257866 | -27.388241 | 0.000337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.165760175245554, -0.0027014553509495, 0.0037891861107847], [-2.0804654761482126, 3.6097235580891183, 0.0015098618772356], [-0.0032028394799445, -0.0031695410047823, 3.8288503857041576]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.186574017281914, -0.002815061854052451, 0.005106470016398105], [-2.090946661499523, 3.628205047084735, 0.001940354085643205], [-0.002048467554789968, -0.0020747182605845064, 3.874960445424262]], "pbc": [true, true, tr... | 2.851554 | 3.151667 | [
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mtgn_3555205_Tl1Hg1H1O1 | Tl1 Hg1 H1 O1 | Tl2 Hg2 H2 O2 | Amm2 | 38 | 0.016407 | 2025-12-10 15:09:41 | 1,064 | 3.113063 | 3.276611 | 2.778669 | 0.163548 | 0.497941 | 0.334393 | 0.497941 | -13.082118 | 0.039511 | 0.065418 | 0.031688 | -13.215767 | 0.038955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.464878687415407, 0.0050714235728275, 0.0158337508646081], [-0.0022958747786555, 3.4182919076988645, -0.8416260529843163], [0.0029226274646122, -0.0691511898961608, 7.096971993556158]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.565122663343324, 0.006470905421526298, 0.01626459901502353], [-0.001101107269501174, 3.481908847037994, -0.8559831328911894], [-3.66999273258274e-05, 0.12751993579350002, 8.027303849282283]], "pbc": [true, true, true]... | 0.045539 | 0.065418 | [
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mtgn_724869_Na1Be1N1 | Na1 Be1 N1 | Na1 Be1 N1 | P-6m2 | 187 | 0.033006 | 2025-12-10 12:33:34 | 1,064 | 2.344144 | 2.347896 | 2.218611 | 0.003752 | 0.129285 | 0.125532 | 0.129285 | -15.022171 | 0.622743 | 0.621301 | 0.005972 | -14.943516 | 0.000411 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9155951586134474, 0.005996082993878, -0.0029223521032664], [-1.4634514277793567, 2.5220200069147647, -0.0041112074916924], [0.0031953708079514, 0.0068043824923925, 3.942905379296067]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9590562989336977, 0.005927800091639935, -0.0034685695267346454], [-1.485401833911296, 2.559274768477618, -0.004739307584799624], [0.0026476182228078724, 0.005806411740406391, 4.0857125412003485]], "pbc": [true, true, ... | 0.416672 | 0.622743 | [
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mtgn_1366367_Li2Ga1 | Li2 Ga1 | Li2 Ga1 | P-3m1 | 164 | -0.002136 | 2025-12-10 12:33:58 | 1,064 | 5.15299 | 4.715468 | 4.716503 | 0.437522 | 0.001035 | 0.436487 | 0.437522 | -7.513569 | 3.563019 | 3.155382 | 3.154615 | -7.718447 | 0.022511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.610471374790094, 0.0033278602609315, -0.0089336818921388], [0.0013420724927672, 3.824918468236632, 2.196167571049371], [0.0143717555440825, 0.0107056796816918, 4.410184058966752]], "pbc": [true, true, true], "a": 2.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6591188304738798, 0.001795053977262178, -0.013859344218865201], [-0.005052573229298203, 3.862152354816181, 2.214505445692257], [0.006398036994163145, 0.008640434112865022, 4.4507533818012694]], "pbc": [true, true, tru... | 3.291005 | 3.563019 | [
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mtgn_1396686_V1Sb1S2 | V1 Sb1 S2 | V1 Sb1 S2 | P-6m2 | 187 | 0.008175 | 2025-12-10 15:48:23 | 1,064 | 4.733067 | 4.732437 | 6.012736 | 0.00063 | 1.280299 | 1.279669 | 1.280299 | -23.861908 | 2.818035 | 2.820365 | 2.955011 | -23.993656 | 0.002301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2422765830720124, 0.00349464024979, -0.0023321806307587], [-1.624093086547081, 2.805951012496663, 0.0007582116410659], [0.0086704573263723, -0.0020530704710189, 8.32390043560275]], "pbc": [true, true, true], "a": 3.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2417403262061484, 0.0032504707143796675, -0.002114367555095348], [-1.6240360062538461, 2.8062346915078504, 0.0008271381877604558], [0.009370621577334344, -0.0015042680151459951, 8.545570648025501]], "pbc": [true, true... | 2.86447 | 2.955011 | [
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0.029335857620... | 6 | 6 | 0.705059 | 0.568458 | 0.676516 | 0.635469 | mattergen | mattergen_base |
mtgn_982865_Sr2Au1S1 | Sr2 Au1 S1 | Sr6 Au3 S3 | R-3m | 166 | null | 2025-12-10 13:19:28 | 1,064 | 0.982063 | 0.930189 | 1.844121 | 0.051874 | 0.913932 | 0.862058 | 0.913932 | -15.876757 | 2.035104 | 2.144563 | 0.556851 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110797990055974, 0.0023852105335064, 1.163780085764685], [1.885697227146501, 3.6518269770020932, 1.1653100037666795], [0.0062766290845674, -0.0009457323827768, 7.836767131639639]], "pbc": [true, true, true], "a": 4.27... | null | 1.578839 | 2.144563 | null | [
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0.05102... | null | 6 | null | null | 0.107035 | 0.784392 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3684639_Ca1Ce1Cu1Pt1 | Ca1 Ce1 Cu1 Pt1 | Ca2 Ce2 Cu2 Pt2 | Amm2 | 38 | null | 2025-12-10 21:20:18 | 1,064 | 3.541428 | 4.334891 | 3.340585 | 0.793463 | 0.994306 | 0.200843 | 0.994306 | -19.964739 | 4.097513 | 3.732262 | 4.427608 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.605074598191097, 0.0007186080610343, -1.2969281035247522], [-0.0011594313656633, 4.239555573670695, -0.0013429483791042], [0.0312837653519876, 0.0022352565413501, 5.786348791576861]], "pbc": [true, true, true], "a": 3... | null | 4.085794 | 4.427608 | null | [
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-0.000801... | null | 6 | null | null | 0.307817 | 3.645009 | mattergen | mattergen_base |
mtgn_3452727_Ca1Sc1In1Au1 | Ca1 Sc1 In1 Au1 | Ca1 Sc1 In1 Au1 | P4mm | 99 | -0.00016 | 2025-12-10 21:44:42 | 1,064 | 2.830223 | 2.832374 | 4.118155 | 0.002151 | 1.285781 | 1.287931 | 1.287931 | -16.416358 | 3.974351 | 3.971227 | 1.912459 | -16.887758 | 0.006881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5015804907753862, 0.0004659396736477, -0.0003181113088824], [-0.0003587069848341, 3.5031190386779705, -0.0010962244490172], [0.0020216888576905, 0.0011351188431041, 7.449364916898295]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5593717848469444, 0.0006501416247259536, -5.854571660270747e-05], [-0.00018781684999919602, 3.5593394172507122, -0.0001664084771659329], [0.002618486628552664, 0.0031704617977865264, 7.569375670224808]], "pbc": [true,... | 3.286012 | 3.974351 | [
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0.0066... | 6 | 6 | 0.139667 | 2.332349 | 0.12478 | 2.313519 | mattergen | mattergen_base |
mtgn_3520071_Sc2C1Br1 | Sc2 C1 Br1 | Sc6 C3 Br3 | R3m | 160 | 0.007518 | 2025-12-10 17:57:17 | 1,064 | 3.228579 | 3.426466 | 3.640771 | 0.197887 | 0.214305 | 0.412192 | 0.412192 | -27.230764 | 1.188665 | 1.014923 | 1.562759 | -27.480701 | 0.008391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3228263802161564, 5.7088826006e-05, 0.8587513008293257], [1.5516802614004197, 2.9388248966212904, 0.8584786026174862], [0.0117696172677135, 0.0079028016598098, 6.8075274565918535]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.34827945462667, -0.0009217262551553101, 0.8663500301276613], [1.5626969559907737, 2.9618165601846016, 0.8660875146228993], [-0.004947036161045814, -0.002131284252251141, 6.932747976753942]], "pbc": [true, true, true],... | 1.255449 | 1.562759 | [
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mtgn_605793_Sc2In1N1 | Sc2 In1 N1 | Sc6 In3 N3 | R-3m | 166 | 0.003436 | 2025-12-10 21:48:33 | 1,064 | 4.082391 | 4.031429 | 3.496781 | 0.050962 | 0.534648 | 0.58561 | 0.58561 | -28.016983 | 3.079078 | 3.392023 | 1.176511 | -28.43586 | 0.003419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1609895231346505, -0.0042761667553842, 0.6999842719313664], [1.501466843308288, 2.781575030807877, 0.7000446730881831], [-0.0180103004724055, -0.0107014384287585, 7.599739658844583]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2148834425672463, -0.001403120691828826, 0.7109818824974906], [1.5296681394855804, 2.8276375944076757, 0.7109926749143813], [-0.013029983318148378, -0.007872480516733487, 7.6951649682264724]], "pbc": [true, true, true... | 2.549204 | 3.392023 | [
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mtgn_630301_Sc2In1S1 | Sc2 In1 S1 | Sc6 In3 S3 | R-3m | 166 | 0.00186 | 2025-12-10 21:46:36 | 1,064 | 5.2586 | 5.318593 | 4.426364 | 0.059993 | 0.892229 | 0.832235 | 0.892229 | -23.727179 | 1.996539 | 2.020478 | 1.324462 | -24.091923 | 0.010428 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4477977065968686, 0.0008573678839031, 0.7969944111717124], [1.6309058721669727, 3.0381438895283104, 0.7957464070806363], [0.016581325056312, 0.0134260389375124, 7.733331552159719]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4737837646128704, 0.0007676091869564916, 0.80643211647035], [1.6432053847150498, 3.0609817232198004, 0.8047691838001362], [-0.031687528861985816, -0.016337476615451343, 8.034520450380203]], "pbc": [true, true, true], ... | 1.780493 | 2.020478 | [
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0.02250444... | 6 | 6 | 0.526398 | 2.074091 | 0.496522 | 1.99938 | mattergen | mattergen_base |
mtgn_3136197_Rb1Au1S2 | Rb1 Au1 S2 | Rb1 Au1 S2 | Pmmm | 47 | 0.002499 | 2025-12-10 19:31:44 | 1,064 | 3.549414 | 1.919762 | 2.857069 | 1.629651 | 0.937307 | 0.692344 | 1.629651 | -14.645474 | 0.069547 | 0.02206 | 0.050454 | -14.760122 | 0.003906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5812818361538215, -0.0051494769977845, 0.0092735205999794], [0.004704758872682, 4.659809228809363, -0.0002712116298487], [-0.0162006652294623, -0.0013954822630021, 6.799484244697799]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6217444350262085, -0.006326726248624087, 0.009362571983730153], [0.003259023263343724, 4.6868514801882375, -0.00048753300404407634], [-0.016488826194079594, -0.0017078937370667044, 6.90610970629141]], "pbc": [true, tr... | 0.047354 | 0.069547 | [
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0.0476... | 6 | 6 | 0.45436 | 0.135486 | 0.469792 | 0.129037 | mattergen | mattergen_base |
mtgn_572141_Li1Bi1S2 | Li1 Bi1 S2 | Li1 Bi1 S2 | P3m1 | 156 | -0.000627 | 2025-12-10 21:49:54 | 1,064 | 3.383742 | 3.38358 | 3.070899 | 0.000163 | 0.31268 | 0.312843 | 0.312843 | -17.000185 | 0.031814 | 0.031815 | 0.022876 | -16.970463 | 0.012967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0018286028001935, -0.0024468471484486, 0.0024358105551089], [-1.9984164889494263, 3.4669782411834755, 0.0044524584382393], [-0.0038167200163936, -0.0068539667650415, 6.6572435937337024]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.052509875538256, -0.002723332539687432, 0.00250062748429093], [-2.0239392130455163, 3.509974244698347, 0.005018980950554172], [-0.003780426559388157, -0.005847869862907595, 6.697771526006448]], "pbc": [true, true, tru... | 0.028835 | 0.031815 | [
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0.029294... | 6 | 6 | 0.244011 | 0.102993 | 0.238418 | 0.108081 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_1290232_Ce1Cu1Pt2 | Ce1 Cu1 Pt2 | Ce3 Cu3 Pt6 | R-3m | 166 | null | 2025-12-10 21:50:18 | 1,064 | 6.291448 | 6.458601 | 5.14478 | 0.167154 | 1.313821 | 1.146668 | 1.313821 | -24.59414 | 4.372769 | 4.368516 | 4.0382 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.921655866570639, 0.0019468493586141, 1.7663282031446372], [1.5646253865498945, 3.5964277630490686, 1.765019839273886], [0.0288267567748451, 0.0199183406692446, 5.173220418910492]], "pbc": [true, true, true], "a": 4.30... | null | 4.259828 | 4.372769 | null | [
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0.0509... | null | 6 | null | null | 0.773951 | 4.252488 | mattergen | mattergen_base |
mtgn_3347058_Ca1Mg1Sb1H1 | Ca1 Mg1 Sb1 H1 | Ca1 Mg1 Sb1 H1 | P-6m2 | 187 | 0.014604 | 2025-12-10 21:40:21 | 1,064 | 3.765128 | 3.767493 | 3.665834 | 0.002365 | 0.101659 | 0.099294 | 0.101659 | -13.105805 | 0.0528 | 0.052953 | 0.071675 | -13.368021 | 0.000234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665865767168324, -0.0099270945609156, 6.04091888283e-05], [-2.3269342495593768, 4.046846686254083, -0.0001852484805865], [-0.0001185551558725, 0.0005672255879255, 4.310757037469516]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7643991213347086, -0.010494876231891864, 8.386546257117891e-05], [-2.37638404836335, 4.1326915343898225, -0.00040699313406028335], [-0.0001002201033722949, 0.00035412998478995825, 4.345567739647747]], "pbc": [true, tr... | 0.059143 | 0.071675 | [
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... | 6 | 6 | 0.174872 | 0.094929 | 0.148351 | 0.064344 | mattergen | mattergen_base |
mtgn_585579_Li2N2 | Li2 N2 | Li4 N4 | Immm | 71 | null | 2025-12-10 17:55:57 | 1,064 | 2.748121 | 2.719355 | 2.85374 | 0.028766 | 0.134385 | 0.105619 | 0.134385 | -21.654083 | 2.627559 | 1.423408 | 2.044072 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6663669660496967, 0.002608216126528, 1.296796318100063], [1.0509840913424586, 3.4114781067306854, 1.2627363451084623], [-0.1710191973375436, 0.0024512960750127, 3.7826167416553615]], "pbc": [true, true, true], "a": 2.... | null | 2.03168 | 2.627559 | null | [
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0.035252... | null | 6 | null | null | 0.876465 | 0.222635 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3491519_Sc1Ti1S2 | Sc1 Ti1 S2 | Sc1 Ti1 S2 | P-3m1 | 164 | 0.020957 | 2025-12-10 19:27:08 | 1,064 | 3.81098 | 3.811488 | 3.972756 | 0.000508 | 0.161268 | 0.161776 | 0.161776 | -28.496933 | 2.859488 | 2.859448 | 2.623431 | -28.846024 | 0.000239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.381143413787192, -0.0003710096262902, 0.0041623424499418], [-1.6901122951432606, 2.928362335233219, -0.0009389192204515], [-0.0080598929013164, -0.002415036287717, 6.447165299360803]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4289879394167495, -0.000345566352083146, 0.004244366588240779], [-1.7140013427783478, 2.9699288270229105, -0.0010473923613523476], [-0.008034193825812426, -0.002603319864037269, 6.461993650071116]], "pbc": [true, true... | 2.780789 | 2.859488 | [
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0.04589894... | 6 | 6 | 0.585706 | 0.875256 | 0.605815 | 0.879232 | mattergen | mattergen_base |
mtgn_765863_Li1Co1O1F1 | Li1 Co1 O1 F1 | Li3 Co3 O3 F3 | R3m | 160 | null | 2025-12-10 17:58:45 | 1,064 | 3.042619 | 3.113749 | 1.915348 | 0.07113 | 1.198401 | 1.127271 | 1.198401 | -22.006285 | 3.304653 | 3.407629 | 0.811393 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7248672495427066, 0.0030809949976768, 0.8266527848349203], [1.2354120110461209, 2.431401477175171, 0.8242806430316331], [-0.159191697026775, -0.0967334201382747, 5.437602509837508]], "pbc": [true, true, true], "a": 2.... | null | 2.507891 | 3.407629 | null | [
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mtgn_3605592_Rb2H1F1 | Rb2 H1 F1 | Rb6 H3 F3 | R-3m | 166 | 0.000608 | 2025-12-10 21:29:35 | 1,064 | 1.608976 | 1.608883 | 1.61025 | 0.000093 | 0.001367 | 0.001274 | 0.001367 | -12.69127 | 0.002206 | 0.002206 | 0.002205 | -12.832189 | 0.006054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9400874150755114, 0.0057297583964557, 1.1691418257093342], [1.7906988308762664, 3.5093615526585724, 1.1700521827749921], [0.0279448498583278, 0.0161312137860498, 7.138721301450349]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.964022534480445, 0.0028026539591306686, 1.1709280686933203], [1.798862623779803, 3.533098926925748, 1.172082986161196], [0.009426070021822988, 0.005247473830352931, 7.212609711675386]], "pbc": [true, true, true], "a":... | 0.002206 | 0.002206 | [
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0.050945520389998104,
-0.12... | 6 | 6 | 0.282911 | 0.375787 | 0.273454 | 0.362392 | mattergen | mattergen_base |
mtgn_3514132_Cs1Ag1I2 | Cs1 Ag1 I2 | Cs2 Ag2 I4 | I-4m2 | 119 | -0.000102 | 2025-12-10 22:02:29 | 1,064 | 2.136506 | 2.136459 | 2.119824 | 0.000047 | 0.016635 | 0.016682 | 0.016682 | -10.24632 | 0.007629 | 0.007629 | 0.00743 | -10.461713 | 0.006284 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.508672665837567, 0.0015070460437294, -1.3378128985740712], [-0.3995918133735641, 4.492385507479046, -1.3421026861799312], [0.0181841507804591, 0.0131209671254305, 8.308910750039903]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.576366791978924, 0.0006635979012646831, -1.3590940543160799], [-0.405789569075113, 4.557000085085479, -1.3612144918369018], [-0.0010658796740616616, -0.00395224723495992, 8.375238715898108]], "pbc": [true, true, true]... | 0.007563 | 0.007629 | [
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0.002823... | [
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0.005608... | 1 | 1 | 0.086579 | 0.044982 | 0.077363 | 0.043548 | mattergen | mattergen_base |
mtgn_3593001_Sc1Zn1Pt1Rh1 | Sc1 Zn1 Pt1 Rh1 | Sc1 Zn1 Pt1 Rh1 | Pmmm | 47 | -0.004976 | 2025-12-10 21:00:55 | 1,064 | 6.721969 | 5.610823 | 7.541355 | 1.111147 | 1.930533 | 0.819386 | 1.930533 | -24.229247 | 1.926102 | 1.503772 | 1.993475 | -24.634787 | 0.000084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5597755326401987, -0.0039824081174704, 0.0041496974608774], [0.0043539169104385, 4.034232159450905, 0.0039562488360096], [-0.0046050823461968, -0.0042711896213536, 4.129260347386293]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.540903028674592, -0.004579780654746592, 0.003249419493714408], [0.003790205563610846, 4.165341734850603, 0.0038276517308983267], [-0.005765867578969392, -0.004643346225790521, 4.237486809151556]], "pbc": [true, true, ... | 1.807783 | 1.993475 | [
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0.04416567872... | [
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0.04371303... | 6 | 6 | 1.484569 | 1.24224 | 1.507248 | 1.102758 | mattergen | mattergen_base |
mtgn_602115_Al1Zn1P1S1 | Al1 Zn1 P1 S1 | Al1 Zn1 P1 S1 | P3m1 | 156 | 0.000978 | 2025-12-10 18:16:03 | 1,064 | 2.825219 | 2.825466 | 2.828174 | 0.000248 | 0.002707 | 0.002955 | 0.002955 | -17.229673 | 0.012636 | 0.012653 | 0.012924 | -17.375568 | 0.000757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.834712906606679, 0.0012901552575967, -0.0015226036882205], [-1.9188696867477903, 3.3207820230431637, -0.0018092312581086], [0.0023043396226184, 0.0055102537058657, 6.271271044214713]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8685348088156006, 0.001045459204240355, -0.0011189754929558401], [-1.9360162480368532, 3.3504899028784405, -0.0022460243891993695], [0.0030078754014641633, 0.005163794655713493, 6.332559420155367]], "pbc": [true, true... | 0.012738 | 0.012924 | [
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0.08343234... | 6 | 6 | 0.005739 | -0.017425 | 0.005878 | -0.013127 | mattergen | mattergen_base |
mtgn_3495111_Sc2Tl1S1 | Sc2 Tl1 S1 | Sc2 Tl1 S1 | P-3m1 | 164 | 0.008588 | 2025-12-10 21:24:06 | 1,064 | 3.923387 | 3.923252 | 5.031864 | 0.000135 | 1.108612 | 1.108477 | 1.108612 | -22.911197 | 2.046013 | 2.044605 | 3.289705 | -23.367311 | 0.008701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.503542974069506, 0.0032319179937283, -0.000256691870292], [-1.7543662653269987, 3.0324293240255025, -0.0017635500445848], [0.001740789978987, 0.0035447651470499, 7.704002941249015]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5738035017515726, 0.003357288509008204, 0.00041618646387755267], [-1.7894970532781453, 3.0937317211600837, -0.002704735457672402], [0.003266357997056823, 0.002185440459118409, 7.8660321845753325]], "pbc": [true, true,... | 2.460107 | 3.289705 | [
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0.0142588... | [
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0.029223... | 6 | 6 | 0.461722 | 2.236861 | 0.463709 | 2.182749 | mattergen | mattergen_base |
mtgn_580943_Li1Ge1N1O1 | Li1 Ge1 N1 O1 | Li1 Ge1 N1 O1 | P3m1 | 156 | 0.003585 | 2025-12-10 21:33:46 | 1,064 | 2.23501 | 2.234899 | 2.114858 | 0.000112 | 0.120041 | 0.120153 | 0.120153 | -24.067797 | 0.008456 | 0.008457 | 0.004799 | -24.289911 | 0.008441 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.106225277669698, 0.000509319883147, -0.0004435229294208], [-1.5536187956735397, 2.6901381063476504, -0.0043395367443447], [0.0010484919767113, 0.0084544131359341, 5.234522832036344]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.115521701294738, 0.0006478771777398528, -0.0006929960524355785], [-1.5581495258321616, 2.698440226698939, -0.004157737064843905], [0.0006255041634293552, 0.008575722055340903, 5.224282920460928]], "pbc": [true, true, ... | 0.007237 | 0.008457 | [
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-0.... | [
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-0... | 0 | 0 | 0.122027 | 0.049204 | 0.118742 | 0.049729 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_987028_Sc2Te1S1 | Sc2 Te1 S1 | Sc6 Te3 S3 | R-3m | 166 | 0.004344 | 2025-12-10 21:24:59 | 1,064 | 2.539078 | 2.511002 | 4.541961 | 0.028076 | 2.030959 | 2.002883 | 2.030959 | -25.737272 | 2.862555 | 2.930364 | 1.185204 | -25.937771 | 0.010059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.693776968255105, 0.0001960776703274, 1.0717112494940533], [1.6922058317963984, 3.2840475983414548, 1.0704081347495102], [0.0190602838779049, 0.0143291190599605, 6.84731086581045]], "pbc": [true, true, true], "a": 3.84... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.713504300219697, 1.5441957698539755e-05, 1.0767527520543294], [1.7010464298868346, 3.3020079644042064, 1.0755655411265337], [-0.006019016846187986, -0.000654953310111291, 6.966367925248023]], "pbc": [true, true, true]... | 2.326041 | 2.930364 | [
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0.05703584044... | [
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0.06374846... | 6 | 6 | 0.573865 | 1.547723 | 0.586501 | 1.498846 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_581881_Sc2N2 | Sc2 N2 | Sc2 N2 | P6_3/mmc | 194 | null | 2025-12-10 21:27:07 | 1,064 | 2.808243 | 2.808563 | 3.174057 | 0.000321 | 0.365494 | 0.365814 | 0.365814 | -36.389208 | 0.018054 | 0.01807 | 1.611408 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7025246328415027, -0.0034514615105189, 0.000445148132432], [-1.8519626379834089, 3.2092397569424773, 0.0002465856453847], [-0.0005484572982991, -0.0006470217856886, 4.456938594466514]], "pbc": [true, true, true], "a":... | null | 0.549177 | 1.611408 | null | [
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0.05... | null | 6 | null | null | -0.019626 | 0.334223 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3609788_Li2Hg1Pd1 | Li2 Hg1 Pd1 | Li4 Hg2 Pd2 | I-4m2 | 119 | -0.000624 | 2025-12-10 21:32:35 | 1,064 | 2.933177 | 2.963274 | 2.800316 | 0.030097 | 0.162958 | 0.132861 | 0.162958 | -10.84002 | 3.917834 | 3.629668 | 2.395176 | -10.985121 | 0.002235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.513529184372095, -0.0090991088923269, -1.5894852692895884], [-0.7276392936362956, 3.43729080364989, -1.5887225264751352], [0.103757984039158, 0.1253329109418007, 4.903691561849943]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.687356019667529, -0.0006828878516842753, -1.6687143060399399], [-0.7547678321519614, 3.6108014267541817, -1.667499192330612], [-0.006304889748953915, -0.009528864256089668, 4.892779374625444]], "pbc": [true, true, tru... | 3.314226 | 3.917834 | [
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0.03310071823490891,
-0.023400978... | [
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0.03813321387021695,
-0.025... | 6 | 6 | 0.504093 | 1.086907 | 0.416751 | 1.077659 | mattergen | mattergen_base |
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