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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3465821_Cs1As1Pb1O4 | Cs1 As1 Pb1 O4 | Cs2 As2 Pb2 O8 | I-4 | 82 | 0.007436 | 2025-12-13 04:21:26 | 1,064 | 1.846705 | 1.868695 | 1.847057 | 0.02199 | 0.021638 | 0.000352 | 0.02199 | -39.092047 | 0.004494 | 0.004629 | 0.004494 | -39.102348 | 0.005051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.30394271541518, -0.0033294660514939, 0.0808647602545955], [-3.1597282928293264, 4.50999807898381, -3.1971951154413416], [0.0364590678384433, -0.0154055510465864, 6.311196171858942]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.339473887962727, -0.0016155308336196544, 0.036702481568929204], [-3.154032592505048, 4.508043879662228, -3.1879753778448983], [-0.007950065789360094, -0.0113589480447858, 6.3425176579568925]], "pbc": [true, true, true... | 0.004539 | 0.004629 | [
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-0.... | 0 | 0 | 0.065859 | 0.036929 | 0.059546 | 0.023198 | mattergen | mattergen_base |
mtgn_3259421_Na2Li1Mg2Ge2 | Na2 Li1 Mg2 Ge2 | Na6 Li3 Mg6 Ge6 | R-3m | 166 | -0.00043 | 2025-12-12 22:44:08 | 1,064 | 4.26451 | 4.331966 | 3.800641 | 0.067456 | 0.531325 | 0.463869 | 0.531325 | -17.966455 | 1.149628 | 1.132223 | 1.210112 | -18.328003 | 0.011694 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.462407494062581, -0.0010845299749757, 1.2610201237141436], [2.0496635289180074, 3.9636301589333685, 1.2630341414035833], [-0.0106543411078216, -0.0103737213294513, 8.416232109456352]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5497925883350225, -0.0011180684219212404, 1.297781638492962], [2.0897757228816487, 4.040902208633259, 1.299906917081215], [0.03015331165833109, 0.014571351137748502, 8.517222294886047]], "pbc": [true, true, true], "a"... | 1.163987 | 1.210112 | [
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0.00681712... | 6 | 6 | 0.331832 | 0.904329 | 0.282774 | 0.824124 | mattergen | mattergen_base |
mtgn_771888_Ca4As1Br2N1 | Ca4 As1 Br2 N1 | Ca4 As1 Br2 N1 | P2/m | 10 | 0.008334 | 2025-12-12 17:22:43 | 1,064 | 2.788165 | 2.618666 | 2.505306 | 0.169499 | 0.113361 | 0.282859 | 0.282859 | -35.253174 | 0.213223 | 0.022664 | 0.016026 | -35.631947 | 0.004905 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.991286377262531, 0.0012742902227258, -8.5670724643e-06], [-0.0017770653417298, 6.590562637190086, -2.253491958411821], [0.0001444112205589, -0.0292853848524426, 7.3254475721674135]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.015172398866224, 0.0011907235545095146, 0.00013174954196268313], [-0.002031680251069338, 6.673933833484427, -2.275513169659953], [0.0003986443494777633, -0.016417533662145285, 7.435709281823532]], "pbc": [true, true, ... | 0.083971 | 0.213223 | [
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0.04... | 6 | 6 | 0.171452 | 0.655619 | 0.193853 | 0.679929 | mattergen | mattergen_base |
mtgn_3336672_Rb2H2O1F2 | Rb2 H2 O1 F2 | Rb4 H4 O2 F4 | Cm | 8 | 0.000187 | 2025-12-13 00:07:13 | 1,064 | 1.461506 | 1.45863 | 1.484284 | 0.002877 | 0.025655 | 0.022778 | 0.025655 | -31.061814 | 0.000616 | 0.000548 | 0.000606 | -31.257381 | 0.027259 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.866656091613643, -0.0163058202892849, -1.1212451515039408], [0.1339852353977525, 4.08677446030596, 0.5577869154899818], [0.0678995631201083, 1.0298340525180623, 7.708314936952209]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8624545327459257, -0.009422815292209256, -1.1483642344721114], [0.1286591577814783, 4.126315419366294, 0.5281518894727024], [0.057566870575403, 0.9640427545676802, 7.85246916505881]], "pbc": [true, true, true], "a": 4... | 0.00059 | 0.000616 | [
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-0.1124... | 6 | 6 | 0.234199 | 0.119636 | 0.230225 | 0.11452 | mattergen | mattergen_base |
mtgn_3488755_Li1Ga1Ge1O4 | Li1 Ga1 Ge1 O4 | Li2 Ga2 Ge2 O8 | I-4 | 82 | 0.00393 | 2025-12-12 23:59:01 | 1,064 | 1.850759 | 1.849921 | 1.848678 | 0.000838 | 0.001244 | 0.002081 | 0.002081 | -41.891251 | 0.002999 | 0.003 | 0.003083 | -42.293324 | 0.018025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215923385552992, 0.0050496926730727, -2.167647176654119], [-1.117437309888333, 4.0662019114317, -2.1641081091498497], [0.0327222570601772, 0.0391024645703561, 5.247776729357435]], "pbc": [true, true, true], "a": 4.740... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.224317706433873, 0.004793605226898119, -2.1715051112804393], [-1.119980721728561, 4.073568661804975, -2.168082160337191], [0.04985595257980029, 0.06140018256160003, 5.290366374252693]], "pbc": [true, true, true], "a":... | 0.003027 | 0.003083 | [
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-0... | 0 | 0 | 0.052272 | 0.004829 | 0.048922 | 0.007806 | mattergen | mattergen_base |
mtgn_3546131_Li1Cr2Te4 | Li1 Cr2 Te4 | Li2 Cr4 Te8 | C2/m | 12 | -0.000021 | 2025-12-13 02:06:14 | 1,064 | 4.735774 | 4.861573 | 4.313038 | 0.1258 | 0.548535 | 0.422735 | 0.548535 | -35.076807 | 1.03964 | 1.180719 | 0.881305 | -36.521339 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2986977093603183, 0.0001680917240941, -0.8870849395253557], [-0.7978635730758666, 5.4156405174634195, -2.9713904641935076], [0.4339367325747729, 0.4033360037678694, 8.164247680286692]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8539782598369086, -0.0013729723720717617, -1.0380597416859016], [-0.828325137112369, 6.099353099383878, -3.082355898149246], [-0.032549679235298785, -0.08131965503804842, 7.553157752026408]], "pbc": [true, true, true]... | 1.033888 | 1.180719 | [
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0.05089497794... | 6 | 6 | 1.436662 | 0.327741 | 1.679237 | 0.713699 | mattergen | mattergen_base |
mtgn_1386402_Li3Zn2Rh1 | Li3 Zn2 Rh1 | Li6 Zn4 Rh2 | Amm2 | 38 | 0.000044 | 2025-12-12 20:07:27 | 1,064 | 2.432336 | 3.466967 | 3.567463 | 1.034631 | 0.100496 | 1.135127 | 1.135127 | -16.651589 | 5.574106 | 5.544832 | 6.132201 | -17.271297 | 0.036299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.193403984277714, -0.0011260768887955, 0.0019424319424995], [0.0008285651972501, 4.485596486900234, -2.123680561464634], [-0.0003178748914239, 0.0013242083992747, 4.245692741931233]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3903214809128235, -0.0007864818111720219, 0.0014532087764500756], [0.0015060181473690467, 4.382704459729424, -2.1814979739913456], [-0.0008992145112234442, 0.012653530542725128, 4.384871659597127]], "pbc": [true, true... | 5.75038 | 6.132201 | [
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-0.... | 6 | 6 | 0.36878 | 1.177035 | 0.347281 | 1.130009 | mattergen | mattergen_base |
mtgn_1309528_Li3In1S3 | Li3 In1 S3 | Li6 In2 S6 | Cm | 8 | 0.010972 | 2025-12-12 21:45:28 | 1,064 | 2.199673 | 2.149384 | 2.323487 | 0.05029 | 0.174103 | 0.123814 | 0.174103 | -27.906097 | 0.007933 | 0.007142 | 0.009598 | -28.154381 | 0.027909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.859046688539603, -0.0001635414088943, -1.0857325171248071], [-0.7985939190405943, 5.244655384138577, -2.846518850809741], [0.0115403047275615, 0.0818835787190307, 7.438067986632073]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9463788617504956, -0.002410086328447468, -1.11037348679442], [-0.8186566888174286, 5.329225995838683, -2.9072848386199057], [-0.003141020594442066, 0.057775493891020546, 7.553952794013582]], "pbc": [true, true, true],... | 0.008224 | 0.009598 | [
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mtgn_1297598_Y5Co2 | Y5 Co2 | Y10 Co4 | C2/m | 12 | 0.000011 | 2025-12-13 00:31:51 | 1,064 | 3.917779 | 4.062103 | 4.241553 | 0.144324 | 0.17945 | 0.323774 | 0.323774 | -47.25239 | 3.475528 | 3.651532 | 3.354396 | -47.538589 | 0.006074 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.545884243977855, 0.0035901086865065, 0.7889765251620717], [1.4491955683558315, 5.744394051976987, 1.8039573857373985], [0.0273852146118844, 0.0134880939174341, 8.300666963675384]], "pbc": [true, true, true], "a": 3.63... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5625707481453146, 0.005925465045558777, 0.7891944625917466], [1.4375539333304663, 5.850857049612472, 1.9035858727268964], [-0.024277314481636073, 0.09699802569428181, 8.534668867992728]], "pbc": [true, true, true], "a... | 3.493819 | 3.651532 | [
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-0.05837... | 6 | 6 | 0.631604 | 3.11208 | 0.593211 | 2.958765 | mattergen | mattergen_base |
mtgn_3684157_Y4Al1Ge3 | Y4 Al1 Ge3 | Y4 Al1 Ge3 | Pm | 6 | 0.000778 | 2025-12-13 00:40:30 | 1,064 | 4.152744 | 3.464551 | 3.575794 | 0.688193 | 0.111243 | 0.57695 | 0.688193 | -49.471499 | 0.932191 | 2.066328 | 2.199819 | -49.705883 | 0.004427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9444039564798263, -0.0056905359541953, 0.0061599035252158], [0.0112502304782391, 5.360135313722061, -2.1518432909688703], [-0.0136927242853461, -0.0185792552936123, 8.639786335959144]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9690225661940364, -0.005845977698693976, 0.007657779839271605], [0.010416626174836855, 5.4276022220892814, -2.168676635890304], [-0.010604827334754532, -0.018628304322138547, 8.70784371551492]], "pbc": [true, true, tr... | 1.732779 | 2.199819 | [
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0.063583... | 6 | 6 | 0.307814 | 1.860083 | 0.306286 | 1.802892 | mattergen | mattergen_base |
mtgn_3667753_Na2Mg1I4 | Na2 Mg1 I4 | Na4 Mg2 I8 | Cmmm | 65 | 0.001481 | 2025-12-12 23:39:18 | 1,064 | 2.043801 | 2.016164 | 2.020252 | 0.027636 | 0.004088 | 0.023549 | 0.027636 | -18.428468 | 0.004575 | 0.004216 | 0.004257 | -18.476118 | 0.017699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.305121640826767, -0.0009744232364138, -0.0006520955443776], [0.0025619606022027, 7.333714536539947, -2.3651097474774954], [-0.0018649674477389, -0.0227264935232749, 7.703859910063803]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3567338945618515, -0.0004684245036318551, 0.00023600190644864589], [0.0030227813243377815, 7.5486008205732835, -2.4112753664796], [-0.00023394669150624366, 0.00048219769820945793, 7.928350646232831]], "pbc": [true, tr... | 0.004349 | 0.004575 | [
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0.02756781... | 6 | 6 | 0.027828 | -0.001216 | 0.008917 | -0.006275 | mattergen | mattergen_base |
mtgn_3590538_Rb2Zn2S3 | Rb2 Zn2 S3 | Rb4 Zn4 S6 | C2/m | 12 | 0.006498 | 2025-12-12 21:42:01 | 1,064 | 2.281777 | 2.317521 | 2.227838 | 0.035744 | 0.089683 | 0.053939 | 0.089683 | -23.057263 | 0.010233 | 0.01014 | 0.007855 | -23.487957 | 0.007781 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9845868652092298, 0.0012127559177145, -0.0023145457606606], [-1.9951408344147987, 5.585565757876869, -4.504717400582119], [0.0024473437255472, -0.0354052385780676, 8.151487283188771]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.079201750302817, 0.00122012364318472, -0.0022937698831941473], [-2.0425627884710136, 5.580442621581718, -4.539555111775492], [0.0026105206739990574, -0.02784747650019464, 8.223771164670614]], "pbc": [true, true, true]... | 0.00941 | 0.010233 | [
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mtgn_2944371_Li2Be1Br4 | Li2 Be1 Br4 | Li4 Be2 Br8 | I-4 | 82 | 0.002795 | 2025-12-13 01:12:54 | 1,064 | 1.859114 | 1.859087 | 1.859544 | 0.000027 | 0.000457 | 0.00043 | 0.000457 | -23.332227 | 0.002178 | 0.002178 | 0.002178 | -23.396063 | 0.020055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.060392136885847, 0.0037163620724094, -2.270910406473043], [-1.0225793185209315, 4.956327851422957, -2.269553525975065], [-0.0051210459198446, -0.0076193101375705, 6.763713923031517]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.157785853957384, 0.0028424726896107005, -2.3161802178199924], [-1.0427551923629783, 5.053172829117297, -2.3138334840284958], [0.022162965557732076, 0.027175415826246305, 6.959658805793865]], "pbc": [true, true, true],... | 0.002178 | 0.002178 | [
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0.0007... | 6 | 6 | -0.032209 | 0.001433 | -0.035853 | 0.014295 | mattergen | mattergen_base |
mtgn_3148235_Ba2C1S1N2 | Ba2 C1 S1 N2 | Ba2 C1 S1 N2 | P1 | 1 | 0.002775 | 2025-12-12 18:28:23 | 1,064 | 2.550894 | 2.405958 | 2.743311 | 0.144936 | 0.337353 | 0.192417 | 0.337353 | -37.220178 | 0.078502 | 0.055986 | 0.125523 | -41.10651 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364671811301414, -0.1827757957482183, -1.6678179653800016], [-2.403559039875842, 4.105272212774882, -0.0299830330661148], [-2.0508569256303715, 1.0355664704513892, 9.541869394125182]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338692613191551, -0.003091119545761408, -1.0741887849095948], [-2.30021904705201, 3.8322010477059347, 0.0007768447280195448], [-0.022516453288667727, -0.004862697810757947, 9.229617789769126]], "pbc": [true, true, tru... | 0.08667 | 0.125523 | [
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0... | 6 | 6 | 0.149096 | 0.121681 | 0.237045 | 0.292654 | mattergen | mattergen_base |
mtgn_3150309_Li1Zn1Ag2Au4 | Li1 Zn1 Ag2 Au4 | Li2 Zn2 Ag4 Au8 | I4/mmm | 139 | -0.000269 | 2025-12-12 18:28:58 | 1,064 | 1.893535 | 1.895447 | 3.161875 | 0.001912 | 1.266428 | 1.26834 | 1.26834 | -23.218974 | 1.798937 | 1.806355 | 0.862874 | -23.836365 | 0.00132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061866456268343, 0.0254940634184148, -1.010713904527917], [-0.2282654459378627, 4.05542825853733, -1.013470099465284], [-0.2036016177020109, -0.2118203546209609, 7.849179714325484]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.104796356289716, 0.0009379327638563496, -1.0216487240929937], [-0.25520446781847556, 4.0934728173406825, -1.0235146010014011], [-0.15054624825558874, -0.15315472053070256, 8.15350696824859]], "pbc": [true, true, true]... | 1.489389 | 1.806355 | [
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0.04051946... | 6 | 6 | 0.323507 | 0.800956 | 0.324183 | 0.881785 | mattergen | mattergen_base |
mtgn_3177389_Na1Ti2Te4 | Na1 Ti2 Te4 | Na2 Ti4 Te8 | C2/m | 12 | 0.000001 | 2025-12-12 21:18:34 | 1,064 | 2.835691 | 3.214746 | 3.517122 | 0.379055 | 0.302376 | 0.681431 | 0.681431 | -34.718384 | 2.018203 | 1.427407 | 1.115458 | -34.99099 | 0.027355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7353417454840074, -0.0004356246300813, -0.8399670356684764], [-0.5653070553801238, 6.07222494203811, -2.5212586368542307], [-0.0440433229814917, -0.1603478634540254, 8.546790952700283]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.763596127210894, -0.0004837572413560984, -0.8459144157439323], [-0.565248314537891, 6.1352552677195265, -2.5195422122325963], [0.033133727582164915, 0.014265729581505111, 8.951923106209192]], "pbc": [true, true, true]... | 1.520356 | 2.018203 | [
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0.02522932... | 6 | 6 | 1.373922 | 0.939939 | 1.193204 | 0.995274 | mattergen | mattergen_base |
mtgn_655098_B1C1O2F3 | B1 C1 O2 F3 | B1 C1 O2 F3 | P1 | 1 | null | 2025-12-12 23:37:39 | 1,064 | 1.34097 | 1.465845 | 1.430769 | 0.124875 | 0.035075 | 0.089799 | 0.124875 | -46.239612 | 0.000373 | 0.00075 | 0.000664 | -46.435722 | 0.019016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.624403162262494, 0.0357840850350755, 1.7632231024130551], [1.4476908670246014, 4.188992632905865, 1.8063260273300474], [0.0260363734220636, -0.1029975900278428, 5.613230441731676]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786772511668993, 0.03872529843344079, 1.84028406588243], [1.5193175289716054, 4.263775556137723, 1.836284740127988], [0.06455840832733625, -0.14093305622837357, 5.760386598266198]], "pbc": [true, true, true], "a": 5.1... | 0.000596 | 0.00075 | [
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mtgn_815108_Li2Be1F4 | Li2 Be1 F4 | Li2 Be1 F4 | P1 | 1 | 0.006226 | 2025-12-13 01:19:48 | 1,064 | 1.344805 | 1.339478 | 1.337909 | 0.005327 | 0.001569 | 0.006896 | 0.006896 | -36.372678 | 0.000335 | 0.000299 | 0.000299 | -36.706356 | 0.036538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.237515897525511, -0.0558529870564486, -2.2181155437153346], [-2.714067202431518, 3.9014842067833233, -0.4656450619805055], [-0.1337045754047211, -0.05270056960005, 5.0520115330398205]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3199983793286, -0.014300080459935057, -2.1558676575545466], [-2.7671330765001314, 3.9182536655853717, -0.5259279000371687], [0.0043792447676557125, -0.016955776308349064, 5.180777387661142]], "pbc": [true, true, true]... | 0.000311 | 0.000335 | [
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-0.0899362... | 4 | 4 | 0.01465 | 0.002172 | 0.022983 | 0.002 | mattergen | dft_band_gap |
mtgn_984370_Mg2Sn2Te4 | Mg2 Sn2 Te4 | Mg4 Sn4 Te8 | I4_1/amd | 141 | 0.007704 | 2025-12-13 02:46:13 | 1,064 | 5.349816 | 5.247589 | 4.927561 | 0.102227 | 0.320028 | 0.422255 | 0.422255 | -27.447942 | 0.53285 | 0.544231 | 0.311544 | -27.770521 | 0.010541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.611157720378208, -0.003619388679592, -2.5379956510466637], [-1.1526441865038421, 5.490345633139066, -2.5415650964253005], [0.0216539934139378, 0.0309790327024832, 7.509973839472093]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.675365309870051, -0.0006424625995116245, -2.5683822525957054], [-1.1657462144032862, 5.559011204077522, -2.578335516962826], [0.01146033562556389, 0.00979941736635872, 7.576788319041553]], "pbc": [true, true, true], "... | 0.462875 | 0.544231 | [
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0.10420837... | 1 | 1 | 0.940507 | 1.626968 | 0.959404 | 1.902929 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3653619_Rb2Cl4 | Rb2 Cl4 | Rb4 Cl8 | I4/mmm | 139 | -0.003172 | 2025-12-12 20:02:15 | 1,064 | 1.649854 | 1.656901 | 2.834575 | 0.007047 | 1.177674 | 1.184721 | 1.184721 | -17.163635 | 0.004334 | 0.004617 | 0.0414 | -17.283276 | 0.014682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.45434211212171, -0.0045321083862475, -0.9558851956514612], [-0.2010287222537691, 4.449980834348882, -0.9567932797345471], [-0.0197565815354323, -0.0214344541098556, 10.759943324282462]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.496141828975242, -0.00449659442967541, -0.9649133703555229], [-0.20342204154236113, 4.4904939908457235, -0.9685504638322523], [-0.02743514567842392, -0.036083889090519294, 10.826751509604724]], "pbc": [true, true, tru... | 0.016783 | 0.0414 | [
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-0.061... | 6 | 6 | 0.405631 | 0.082765 | 0.382674 | 0.082059 | mattergen | mattergen_base |
mtgn_3588251_Li1Pd2Au4 | Li1 Pd2 Au4 | Li2 Pd4 Au8 | C2/m | 12 | -0.000555 | 2025-12-13 01:26:50 | 1,064 | 3.600453 | 3.592623 | 2.505678 | 0.00783 | 1.086945 | 1.094775 | 1.094775 | -26.94233 | 4.245369 | 3.117987 | 4.876425 | -27.135891 | 0.004428 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.935328934596456, -0.0045288408009851, 0.0082918222959742], [-1.9844681977693803, 4.420487625556311, -0.6019817294427853], [0.0184360655174948, 0.0574130327829495, 6.311318664567855]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.040207327073307, 0.004609567667647247, -0.0015369678253343594], [-2.025449051764514, 4.4991607979815855, -0.6464296006372092], [0.0030145120436171494, 0.003132621276389554, 6.4243934626636845]], "pbc": [true, true, tr... | 4.079927 | 4.876425 | [
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0.0645611907... | 6 | 6 | 0.80708 | 1.879533 | 0.965462 | 2.082283 | mattergen | mattergen_base |
mtgn_865035_Li1Nb1Tl2O4 | Li1 Nb1 Tl2 O4 | Li2 Nb2 Tl4 O8 | Cm | 8 | 0.002016 | 2025-12-13 03:34:20 | 1,064 | 2.438178 | 2.325309 | 2.386876 | 0.112869 | 0.061567 | 0.051302 | 0.112869 | -51.593663 | 0.010623 | 0.007848 | 0.008714 | -51.01899 | 0.012855 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8096265151323605, -0.0022662638160733, -2.560156521907942], [-3.1731903474311576, 4.862927068642819, -0.1358181319757635], [0.0161439139534309, 0.0241868781401225, 5.793672791355786]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913871924302038, 0.008948076513822704, -2.6375171636711565], [-3.2243022544128785, 4.942734692657142, -0.12800456516137532], [-0.009462133894235948, 0.02047688798133979, 5.919770685456245]], "pbc": [true, true, true],... | 0.009062 | 0.010623 | [
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-0.0159... | 0 | 0 | 0.07501 | 0.012569 | 0.070969 | 0.008025 | mattergen | mattergen_base |
mtgn_3588424_Sc2S2Cl2 | Sc2 S2 Cl2 | Sc4 S4 Cl4 | Cmcm | 63 | 0.000034 | 2025-12-12 18:17:51 | 1,064 | 2.474554 | 2.715148 | 2.266822 | 0.240594 | 0.448326 | 0.207732 | 0.448326 | -36.307835 | 0.014669 | 0.022945 | 0.008999 | -36.709896 | 0.051878 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5718239144966737, 0.0004347443111958, -0.7400756348488511], [0.0002878646827534, 5.082071058099051, 0.0043402633899353], [-0.1588731121402586, -0.0064648317027615, 8.12468748786094]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6276206811032297, 0.00025336298863256343, -0.7506624458833406], [0.0004875465345039024, 5.100691401245976, 0.0064996402811145155], [-0.009318824063240957, -0.0033423789678182127, 8.973245027103696]], "pbc": [true, tru... | 0.015538 | 0.022945 | [
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0.0095824... | 6 | 6 | 0.137435 | 0.00029 | 0.128863 | 0.017979 | mattergen | mattergen_base |
mtgn_770041_Li3Si1Au2 | Li3 Si1 Au2 | Li3 Si1 Au2 | P-6m2 | 187 | 0.007094 | 2025-12-12 20:57:19 | 1,064 | 5.413236 | 5.410091 | 5.362327 | 0.003144 | 0.047764 | 0.050908 | 0.050908 | -20.459402 | 1.225977 | 1.224536 | 0.859683 | -20.337835 | 0.005322 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342422922254927, -0.0006556451800476, -0.0002003754882876], [-2.1701432681282165, 3.76116535674959, -0.001261022317915], [0.0006722615335876, 0.0018548133632035, 5.239872680377721]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4281758092703205, 0.0002409261859807294, -0.0007614795226841757], [-2.21221061235133, 3.8340214102564816, -0.0023037141555827052], [2.1104619277831594e-05, 0.00011738614597189288, 5.398894417305077]], "pbc": [true, tr... | 1.103398 | 1.225977 | [
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-0.00987... | 6 | 6 | 0.113021 | 1.301349 | 0.105723 | 1.367498 | mattergen | mattergen_base |
mtgn_815201_Rb1Si1F5 | Rb1 Si1 F5 | Rb4 Si4 F20 | Fmm2 | 42 | 0.007725 | 2025-12-13 02:30:44 | 1,064 | 1.290698 | 1.293484 | 1.29611 | 0.002786 | 0.002626 | 0.005412 | 0.005412 | -37.042586 | 0.000271 | 0.000271 | 0.000309 | -37.389206 | 0.055894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3483973060509244, 0.0369812038644533, 3.0186906539331626], [1.7908946744814125, 5.081481300833946, 3.082443268637056], [-0.0412543630810147, 0.0485101940210397, 6.163981560538403]], "pbc": [true, true, true], "a": 6.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.656018192433871, 0.13757517103222183, 3.1182169131346424], [2.023366677723172, 5.287602798838607, 3.1215297828002746], [-0.004996530133078474, 0.00016604731962882707, 6.3010540610909445]], "pbc": [true, true, true], "... | 0.000283 | 0.000309 | [
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-0.1913... | 0 | 0 | 0.135181 | -0.096731 | 0.135749 | -0.093393 | mattergen | dft_band_gap |
mtgn_3338000_Re5Ru3 | Re5 Ru3 | Re10 Ru6 | Amm2 | 38 | 0.000034 | 2025-12-13 00:32:53 | 1,064 | 4.924779 | 4.670759 | 5.110411 | 0.25402 | 0.439652 | 0.185632 | 0.439652 | -90.306058 | 4.100347 | 4.62306 | 4.677061 | -90.646347 | 0.004988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34750060858621, -0.0001474614042507, -0.001183275947093], [-0.0003993725283283, 4.742822490058409, -2.7291934942261067], [0.001393990933738, 0.0040452794402523, 5.472033167696951]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.390664551304821, -0.00021368164435357027, -0.0011478846644191075], [-0.0005066563871024231, 4.80227233177189, -2.7664838861201915], [0.0014723442147633783, 0.0014414928842483659, 5.542187640797019]], "pbc": [true, tru... | 4.466823 | 4.677061 | [
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-0.12200213783406... | 6 | 6 | 0.725581 | 4.327687 | 0.643425 | 4.417033 | mattergen | mattergen_base |
mtgn_684242_Mg1Ga3Ir4 | Mg1 Ga3 Ir4 | Mg2 Ga6 Ir8 | Im-3m | 229 | 0.000767 | 2025-12-12 19:33:47 | 1,064 | 4.567943 | 4.575903 | 4.579801 | 0.00796 | 0.003898 | 0.011858 | 0.011858 | -49.488343 | 3.846973 | 3.84428 | 3.842678 | -49.749126 | 0.00024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.932557448527937, -0.006952325502242, -1.7367719661882453], [-2.453896721301585, 4.279859766954399, -1.7374159464381198], [-0.0065334741441122, -0.0120874966606206, 5.230267405575435]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.003881340220949, -0.007197285852940685, -1.7616512136276334], [-2.4892330027364618, 4.340871680481826, -1.7615287870323662], [-0.0067045960444144705, -0.011446121769161013, 5.304969163255157]], "pbc": [true, true, tru... | 3.844643 | 3.846973 | [
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mtgn_679186_Rb1Hf2S4 | Rb1 Hf2 S4 | Rb2 Hf4 S8 | C2/m | 12 | 0.003752 | 2025-12-13 02:06:21 | 1,064 | 2.564417 | 2.121028 | 2.368447 | 0.443389 | 0.247419 | 0.19597 | 0.443389 | -48.474146 | 0.027141 | 0.10179 | 0.025333 | -48.444473 | 0.007128 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5576386269806366, 0.0004605104542598, -0.7535359509426567], [-0.4355665610401158, 5.8064558855921415, -2.0521108700530974], [0.0126370301311868, 0.000772836912558, 8.817972632272864]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5951806911280246, 0.0009043699994168166, -0.7611163642631256], [-0.43804510415675096, 5.850821415334785, -2.0661537042319935], [0.008695562729554218, 0.003683951520244699, 8.887441406996048]], "pbc": [true, true, true... | 0.051421 | 0.10179 | [
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0.03899009208... | 6 | 6 | 0.787132 | 0.327136 | 0.81028 | 0.351857 | mattergen | mattergen_base |
mtgn_3063472_Li3Tl2Rh2 | Li3 Tl2 Rh2 | Li6 Tl4 Rh4 | C2/m | 12 | 0.001765 | 2025-12-12 22:14:16 | 1,064 | 3.265011 | 3.63142 | 4.016677 | 0.36641 | 0.385256 | 0.751666 | 0.751666 | -25.598717 | 2.83607 | 3.176526 | 3.639202 | -26.494379 | 0.023358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212831328596529, -0.0095575977537548, -0.0115154177185533], [-2.125271099106361, 3.928394472900119, -1.0052571330564541], [-0.0048756715857273, -0.2639203560472408, 6.860456749061938]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3731632419884585, 0.007109532812182495, -0.004049313060466038], [-2.1925401076641076, 3.9926059541729324, -1.0242939470333663], [0.0058774223367154994, -0.27685718042815316, 6.932665571028099]], "pbc": [true, true, tr... | 3.217266 | 3.639202 | [
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-0.00133... | 6 | 6 | 1.084012 | 0.773067 | 0.947523 | 0.671262 | mattergen | mattergen_base |
mtgn_1307787_Li2Ca1Si2Au2 | Li2 Ca1 Si2 Au2 | Li6 Ca3 Si6 Au6 | R-3m | 166 | 0.002444 | 2025-12-13 01:25:50 | 1,064 | 3.992963 | 3.453091 | 2.254631 | 0.539871 | 1.19846 | 1.738331 | 1.738331 | -26.519189 | 3.40449 | 2.485425 | 2.321909 | -26.906084 | 0.018698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251345662092975, -0.0019449843590841, -0.0047737150600509], [-2.124511775434967, 3.4920000972542855, -1.0427057406748355], [0.0060610666651937, -0.1319194431840217, 8.496263166850122]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.29086795344086, -0.0019228061662640553, -0.004290609530942366], [-2.1443178979936763, 3.5692621361358663, -1.0342132448025534], [0.007142682959559417, -0.10278438833360627, 8.527817482705181]], "pbc": [true, true, tru... | 2.737275 | 3.40449 | [
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mtgn_3485347_B2O1F4 | B2 O1 F4 | B4 O2 F8 | C2 | 5 | 0.000494 | 2025-12-12 23:38:10 | 1,064 | 1.390647 | 1.354954 | 1.391079 | 0.035693 | 0.036125 | 0.000431 | 0.036125 | -44.387656 | 0.000431 | 0.000332 | 0.000431 | -44.61034 | 0.02695 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.266385715249607, 0.0483810459364939, -0.6009731911048073], [-2.5889494947870717, 3.7399900638309465, -1.773127110735615], [-0.040746583531915, 0.0645172109753651, 4.88707872800041]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.350089357751383, -0.013362843343499917, -0.6443343751033446], [-2.668382224986676, 3.898974922818609, -1.846903790167133], [-0.06135862901967009, 0.047921219382891816, 5.077926205121402]], "pbc": [true, true, true], "... | 0.000398 | 0.000431 | [
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mtgn_799100_Na2In2Te3 | Na2 In2 Te3 | Na4 In4 Te6 | C2/m | 12 | 0.001712 | 2025-12-12 23:03:52 | 1,064 | 3.32507 | 3.677481 | 2.466736 | 0.352411 | 1.210745 | 0.858334 | 1.210745 | -21.179246 | 0.248175 | 3.35447 | 2.226991 | -21.505878 | 0.022654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.303386226926915, -0.0020236302794468, -1.0622437778603078], [-0.827488619301423, 5.86679085365161, -3.35460338419406], [-0.0350918208283688, -0.0727959399979754, 9.094993637826374]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.334006693759389, -0.002168358076164037, -1.071597206196817], [-0.8314887855330761, 6.0033796679344045, -3.3760014235184195], [-0.03685663014172528, -0.06526199853858665, 9.1689910074996]], "pbc": [true, true, true], "... | 1.943212 | 3.35447 | [
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mtgn_3457527_Ba2Sr1Ga4 | Ba2 Sr1 Ga4 | Ba6 Sr3 Ga12 | R-3m | 166 | -0.000872 | 2025-12-13 04:10:52 | 1,064 | 5.860727 | 5.882462 | 1.829464 | 0.021735 | 4.052998 | 4.031263 | 4.052998 | -19.996828 | 3.291264 | 3.18535 | 2.345195 | -20.633854 | 0.026389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319994509657096, -0.002352422697144, 0.6995281787222375], [2.1058723853457875, 3.7726158586128435, 0.699018849599492], [-0.0183544596505249, -0.0167375193215704, 14.085555943514628]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.414459831944118, -0.002874928559743302, 0.7082926535950012], [2.1515394196731195, 3.8551281168286997, 0.7075992046281584], [0.009173699669204878, -0.0014557117166209747, 14.087991193789945]], "pbc": [true, true, true]... | 2.940603 | 3.291264 | [
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mtgn_3302791_Cs2Ge2As2 | Cs2 Ge2 As2 | Cs2 Ge2 As2 | P2_1/m | 11 | -0.001827 | 2025-12-12 20:46:14 | 1,064 | 1.979306 | 3.227396 | 3.201915 | 1.24809 | 0.025481 | 1.222609 | 1.24809 | -21.709037 | 3.070546 | 0.190494 | 0.109825 | -22.271511 | 0.087187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.11468443734588, 0.0142593254714523, -0.0071869610184547], [-0.017491569270488, 6.377611588089962, -1.819987588357144], [0.0265247270357511, 0.1398981541491313, 7.975653921883615]], "pbc": [true, true, true], "a": 4.11... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.103444131060354, 0.016412175167483715, -0.008826766496324316], [-0.012788125250217072, 6.314601924262503, -1.6141307627008408], [0.02289640542374631, 0.5485358289230423, 8.488735116583777]], "pbc": [true, true, true],... | 1.123622 | 3.070546 | [
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mtgn_3486214_Sb2I6 | Sb2 I6 | Sb4 I12 | C2/m | 12 | 0.002768 | 2025-12-12 23:21:54 | 1,064 | 3.149847 | 2.977463 | 2.921569 | 0.172384 | 0.055894 | 0.228278 | 0.228278 | -20.013647 | 0.039208 | 0.031419 | 0.031096 | -19.999025 | 0.045803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.25160121971964, 0.00564435254594, 0.779113370181668], [1.8770875045381332, 7.011674586321224, 1.7140321813103687], [0.0862698846541659, -0.1358620281587602, 11.527232893750837]], "pbc": [true, true, true], "a": 4.3224... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.317784603953845, 0.00456462159011176, 0.7911568596038578], [1.8714262157506554, 7.542812130186712, 1.9169313024545287], [0.04028609346182288, 0.09549239891138968, 11.961783823219529]], "pbc": [true, true, true], "a": ... | 0.033908 | 0.039208 | [
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mtgn_3061042_Cd2Sn1S4 | Cd2 Sn1 S4 | Cd4 Sn2 S8 | I-4 | 82 | 0.004205 | 2025-12-12 21:56:58 | 1,064 | 2.865971 | 2.86408 | 2.856234 | 0.001891 | 0.007846 | 0.009737 | 0.009737 | -25.27448 | 0.102426 | 0.099264 | 0.075974 | -25.842131 | 0.017938 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.131783862096878, 4.71056932709e-05, -2.267605192054372], [-1.0013988832720295, 5.031984391485689, -2.2667805172706466], [-0.017654217360534, -0.0206760004145225, 6.902362309481916]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1894991026495285, -0.00019523442038229578, -2.293717279460974], [-1.0124415526411308, 5.086904983647281, -2.2918474193574654], [0.01724212124826467, 0.023293108938339094, 7.061289654639769]], "pbc": [true, true, true]... | 0.092555 | 0.102426 | [
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0.00152... | 6 | 6 | 0.045738 | 0.035774 | 0.054217 | 0.045025 | mattergen | mattergen_base |
mtgn_749316_Cs3Tl1Sb4 | Cs3 Tl1 Sb4 | Cs6 Tl2 Sb8 | I4mm | 107 | -0.002168 | 2025-12-13 01:39:38 | 1,064 | 3.186618 | 3.137942 | 3.131425 | 0.048677 | 0.006517 | 0.055193 | 0.055193 | -23.825816 | 0.775587 | 0.713987 | 0.705494 | -24.326862 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.964338512092322, -0.1943314450255645, -3.44554220163649], [-4.235281354275486, 6.456216958589083, -0.8766917469823335], [-0.1344842812448607, 0.2058867616919206, 7.770877520547564]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.132104489852129, 0.1661467821387682, -3.2632917867745475], [-4.240840686304643, 6.470872653041775, -1.312316459641351], [0.10452285070090955, -0.1501219327863775, 7.848130994527031]], "pbc": [true, true, true], "a": 7... | 0.731689 | 0.775587 | [
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mtgn_3535272_Li2V1F4 | Li2 V1 F4 | Li4 V2 F8 | C2/m | 12 | 0.007773 | 2025-12-12 22:17:06 | 1,064 | 0.413498 | 1.559354 | 0.833148 | 1.145855 | 0.726206 | 0.419649 | 1.145855 | -37.725582 | 4.195543 | 0.021996 | 0.219169 | -38.629059 | 0.065374 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6051118468674765, 0.0003674511679407, -0.7836567791032641], [-0.4598117841082555, 5.078915569179852, -1.5048499414875818], [0.2953939438137813, -0.1549002499086679, 5.6855864386089685]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1457847957883875, 0.0020284578594479984, -0.947000773326864], [-0.4123429990660358, 4.872564049124843, -1.3564363173823832], [0.002983175393462816, 0.0012932274560203928, 5.697107478391842]], "pbc": [true, true, true]... | 1.478903 | 4.195543 | [
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mtgn_3254893_Li1Mn1As1O4 | Li1 Mn1 As1 O4 | Li2 Mn2 As2 O8 | I-4 | 82 | 0.008946 | 2025-12-13 03:23:29 | 1,064 | 1.706136 | 1.744692 | 2.195564 | 0.038557 | 0.450872 | 0.489429 | 0.489429 | -43.846725 | 1.730578 | 1.742915 | 2.372215 | -45.224297 | 0.102436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.269613266854467, -0.0004319733924166, -1.8038097403799023], [-0.763147602522176, 4.199446377303258, -1.8052275267906412], [-0.167461888921859, -0.2052415411617489, 5.563300163516415]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1497150832211025, 0.0003280472969345547, -1.7533658229773283], [-0.7399178662305588, 4.083078241588197, -1.7523364295069188], [0.014706126699094253, 0.01532171449905744, 5.825877626725446]], "pbc": [true, true, true],... | 1.948569 | 2.372215 | [
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-0.... | 6 | 6 | 0.205075 | 0.259276 | 0.170547 | 0.590751 | mattergen | mattergen_base |
mtgn_3352564_Cu1Bi2O4 | Cu1 Bi2 O4 | Cu2 Bi4 O8 | Immm | 71 | 0.005053 | 2025-12-13 02:53:49 | 1,064 | 2.518173 | 3.026029 | 3.014686 | 0.507856 | 0.011343 | 0.496512 | 0.507856 | -38.256805 | 0.205903 | 0.419345 | 0.176718 | -38.807487 | 0.004685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6749680479191555, -0.0037557027624936, -1.1770162037637515], [-0.8280603191990609, 4.9409037131742135, -2.5979927793489264], [-0.0654705718098923, -0.0495131708232313, 6.05575452417403]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6624784494404734, -0.0040047551096610715, -1.1723406541903516], [-0.8361355312071378, 4.98953517176392, -2.620788480245531], [-0.04750516023915453, -0.058321973486386944, 6.087123617571492]], "pbc": [true, true, true]... | 0.267322 | 0.419345 | [
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mtgn_3569934_Li2Zn1H4 | Li2 Zn1 H4 | Li4 Zn2 H8 | I-42m | 121 | 0.003412 | 2025-12-12 22:17:38 | 1,064 | 1.909559 | 1.917424 | 1.930471 | 0.007865 | 0.013046 | 0.020912 | 0.020912 | -19.920877 | 0.003875 | 0.003964 | 0.004118 | -20.076464 | 0.007383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.050864403886678, 0.0107986320026943, -2.2134237582186724], [-1.2254108986979462, 3.858704847074915, -2.218337164212059], [-0.0148025918473536, -0.0150382885778763, 4.787316425193334]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112810340081848, 0.009169672551491887, -2.2495030826955356], [-1.2456661295128757, 3.914580356814895, -2.2541574987939623], [-0.02842559791168506, -0.033234003858937114, 4.840732092873397]], "pbc": [true, true, true],... | 0.003986 | 0.004118 | [
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mtgn_3610849_Ba1Na1Nb1O4 | Ba1 Na1 Nb1 O4 | Ba2 Na2 Nb2 O8 | I4mm | 107 | 0.00953 | 2025-12-12 22:55:45 | 1,064 | 2.26249 | 2.263683 | 2.312888 | 0.001193 | 0.049205 | 0.050398 | 0.050398 | -51.444438 | 0.007912 | 0.007907 | 0.007199 | -50.748634 | 0.003648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.852035083193761, 0.0006734378961157, -1.1401126200373393], [-0.3381329200840972, 3.837501679916596, -1.1388705414097413], [0.0192990603702727, 0.0187574892968018, 7.150820091896185]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.898253622554635, 0.0006979268574234766, -1.1544067391840769], [-0.34210272467189556, 3.883732849954655, -1.1529093954980147], [0.011576443391227454, 0.010753042756597966, 7.21359773822049]], "pbc": [true, true, true],... | 0.007673 | 0.007912 | [
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mtgn_3650327_Li1Mg3Hg4 | Li1 Mg3 Hg4 | Li1 Mg3 Hg4 | P4/mmm | 123 | 0.000009 | 2025-12-13 04:38:32 | 1,064 | 2.401568 | 2.402875 | 3.581058 | 0.001307 | 1.178182 | 1.17949 | 1.17949 | -9.336871 | 4.97933 | 4.977952 | 4.567491 | -9.96449 | 0.002077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.828883648087705, 0.0251136117888548, -0.0361815500094573], [-0.0308480604866545, 4.828863423105517, -0.0401174174854275], [0.0520176680591852, 0.0579234691520851, 6.823079729564983]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.91975587701691, 0.02031961021026098, -0.03726744688512246], [-0.036692764990822406, 4.919543171455131, -0.041097239387134325], [0.05215894812664278, 0.05840633056719968, 6.9246679199018795]], "pbc": [true, true, true]... | 4.841591 | 4.97933 | [
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0.0075... | 6 | 6 | 0.769206 | 0.277879 | 0.744165 | 0.260335 | mattergen | mattergen_base |
mtgn_765501_Li2Ag1I3 | Li2 Ag1 I3 | Li4 Ag2 I6 | Imm2 | 44 | 0.000656 | 2025-12-12 18:24:22 | 1,064 | 2.068823 | 2.067492 | 2.067662 | 0.00133 | 0.000169 | 0.001161 | 0.00133 | -16.52415 | 0.005269 | 0.004982 | 0.005006 | -16.656559 | 0.005942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.322511457517005, -0.0003025962115104, -1.312383901364372], [-0.7833052756244671, 5.735738820869871, -2.583032701203274], [0.0035745186272329, 0.0037878501339316, 7.782672837019093]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.418709972181132, -5.94946162023345e-05, -1.3424772760059778], [-0.8002955885977311, 5.862457037138201, -2.6418991039602906], [0.001523093717776113, 0.0009140455505135756, 7.954116294526388]], "pbc": [true, true, true]... | 0.005085 | 0.005269 | [
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0.04836199294201... | 1 | 1 | 0.072549 | 0.01235 | 0.04906 | 0.020005 | mattergen | mattergen_base |
mtgn_3416558_Ca2Al2Si2H2 | Ca2 Al2 Si2 H2 | Ca2 Al2 Si2 H2 | P4/nmm | 129 | 0.000371 | 2025-12-13 03:32:23 | 1,064 | 4.525796 | 4.516096 | 4.085805 | 0.0097 | 0.430291 | 0.439992 | 0.439992 | -32.071356 | 0.372465 | 0.219138 | 0.426379 | -32.271744 | 0.011571 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9858131589787567, 0.0032621238860434, 0.0008608859697101], [-0.0033934930856001, 4.05536945111704, -0.0025463807855072], [-0.0029743951864928, 0.0053791443014315, 8.098436937155341]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.045831604128028, 0.0034740023846080224, 0.0018070597502704527], [-0.0032256655658150783, 4.04604293350741, -0.0027689284511747078], [-0.0011177135727095148, 0.00523660913122428, 8.457523869445659]], "pbc": [true, true... | 0.339327 | 0.426379 | [
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0.035763... | 6 | 6 | 0.405583 | 0.583462 | 0.392077 | 0.589094 | mattergen | mattergen_base |
mtgn_612763_Li1Ti1F5 | Li1 Ti1 F5 | Li2 Ti2 F10 | I-4m2 | 119 | -0.000454 | 2025-12-13 05:19:29 | 1,064 | 1.602718 | 1.735399 | 1.715375 | 0.132681 | 0.020025 | 0.112657 | 0.132681 | -41.300439 | 0.002277 | 0.003371 | 0.003206 | -42.195133 | 0.0075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.650212881290267, 0.0098242649187824, 1.4408012799761203], [1.812334010948383, 4.919590511057434, 0.71432522416397], [0.0192000609652716, 0.00508262596492, 5.2888134008226]], "pbc": [true, true, true], "a": 3.924290881... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.65618497158308, 0.006805756860167427, 1.442769629428918], [1.8116905131469647, 4.983191373304783, 0.713773595604145], [-0.0018145033988360183, 0.003492858730256091, 5.349363299485808]], "pbc": [true, true, true], "a":... | 0.002952 | 0.003371 | [
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mtgn_801961_Rb2Cd2Pb2 | Rb2 Cd2 Pb2 | Rb2 Cd2 Pb2 | P4/nmm | 129 | -0.000221 | 2025-12-12 20:12:00 | 1,064 | 4.429711 | 4.430251 | 2.715754 | 0.00054 | 1.714497 | 1.713957 | 1.714497 | -11.068472 | 3.041338 | 3.043045 | 0.733019 | -11.921574 | 0.01003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.050666483973745, -0.0013824749354898, 0.0011760350962573], [0.0025233094937377, 5.053319912967927, 0.0016521651899319], [-0.0036246139223505, -0.0038991081256407, 8.836874167656369]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.178074026927291, -0.00047185852816594557, 0.002309373636469394], [0.003531494775696692, 5.178003268239781, 0.002154446591247117], [-0.0016219167238404738, -0.0030660122812388117, 8.709853259421108]], "pbc": [true, tru... | 2.272467 | 3.043045 | [
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mtgn_3619720_Ni1Ag2Cl4 | Ni1 Ag2 Cl4 | Ni2 Ag4 Cl8 | I4/m | 87 | 0.012442 | 2025-12-13 00:14:49 | 1,064 | 2.338332 | 2.210455 | 2.266462 | 0.127878 | 0.056007 | 0.07187 | 0.127878 | -21.290691 | 0.256123 | 0.200276 | 0.223719 | -21.889587 | 0.043521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.545681050258148, 0.1129865788248547, -2.217892315898375], [-2.4366020937028554, 5.009731538084362, -2.1984415986228707], [-0.0998109554918771, -0.2046404484481736, 5.982232748315982]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.708819811787883, 0.010432251155278311, -2.2252498295769136], [-2.5879588171459473, 5.127965077697205, -2.1648396576903135], [-0.02560242704372454, -0.03846764058330205, 6.1925231434811945]], "pbc": [true, true, true],... | 0.226706 | 0.256123 | [
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0.02884... | 6 | 6 | 0.100569 | 0.088508 | 0.125226 | 0.109039 | mattergen | mattergen_base |
mtgn_3460284_Ba1Al2S4 | Ba1 Al2 S4 | Ba2 Al4 S8 | I-4 | 82 | 0.011345 | 2025-12-12 23:52:22 | 1,064 | 2.263456 | 2.24226 | 2.237304 | 0.021196 | 0.004956 | 0.026152 | 0.026152 | -35.929238 | 0.005677 | 0.005508 | 0.005475 | -35.711914 | 0.009437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.63792612023289, 0.0146935605965283, -2.7394279855080965], [-3.43449459258728, 5.185636027879774, -0.7875387614576982], [0.0093516448422947, -0.0158006302394212, 6.266717217903399]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.691332689369471, -0.00333674159610843, -2.7788682434748972], [-3.4715367652995215, 5.242310587472272, -0.7737075231755535], [-0.002713704645154929, 0.002577659527066564, 6.331919195837569]], "pbc": [true, true, true],... | 0.005553 | 0.005677 | [
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0.04909... | 6 | 6 | 0.053677 | 0.062248 | 0.055775 | 0.061508 | mattergen | mattergen_base |
mtgn_1361499_Li3Ni2Sn2 | Li3 Ni2 Sn2 | Li9 Ni6 Sn6 | R-3m | 166 | -0.000004 | 2025-12-12 22:09:46 | 1,064 | 3.381213 | 3.291566 | 3.265866 | 0.089647 | 0.025699 | 0.115346 | 0.115346 | -26.747567 | 3.512364 | 4.111265 | 3.209592 | -27.659668 | 0.00654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315200539678906, 0.0014730192483677, -0.0036649684112924], [-2.1600857066610915, 3.477658355149466, -1.3341126118809055], [0.0056751631905015, -0.0182435690444325, 6.866270235599206]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.358540497852318, 0.0010659817114917391, -0.0027929186619860893], [-2.1824084527934478, 3.5184973353366655, -1.3549235217022213], [0.007205276763478169, -0.01723133397673809, 6.974141735752067]], "pbc": [true, true, tr... | 3.611074 | 4.111265 | [
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0.05... | 6 | 6 | 0.686237 | 0.884734 | 0.66724 | 0.850138 | mattergen | mattergen_base |
mtgn_794586_Be2Nb2H2 | Be2 Nb2 H2 | Be4 Nb4 H4 | Cmc2_1 | 36 | 0.005852 | 2025-12-12 18:20:20 | 1,064 | 5.017181 | 4.093419 | 4.453479 | 0.923762 | 0.36006 | 0.563702 | 0.923762 | -36.261477 | 4.247176 | 3.597482 | 5.171844 | -35.792152 | 0.030418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2657097083318014, 0.0041163136783614, -1.233279563140605], [-0.0077071139728359, 3.4227442017796417, -0.0089156559646595], [-0.0160421745363543, 0.0127848752367693, 4.909159968398889]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.297070291351381, 0.004570281317529517, -1.2442596552020895], [-0.007546350035370983, 3.5164725091670657, -0.009327601154591749], [-0.009809220971721733, 0.012716182811077633, 4.969785530782365]], "pbc": [true, true, t... | 4.338834 | 5.171844 | [
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mtgn_3320275_Pt1Au1I6 | Pt1 Au1 I6 | Pt2 Au2 I12 | Immm | 71 | 0.001275 | 2025-12-12 20:45:18 | 1,064 | 2.986455 | 1.754438 | 2.366776 | 1.232017 | 0.612339 | 0.619679 | 1.232017 | -19.026418 | 1.194577 | 1.756289 | 1.518035 | -19.220955 | 0.036166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.464352981968344, -0.1069599243031527, -1.7883054739474917], [-4.220238149964857, 5.959090373990733, -2.365376808584298], [0.258080031416335, -0.0211393252054305, 7.639509500907802]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.873831837266017, -0.14866449580527352, -1.522735750396584], [-4.633468473115363, 6.004535478343737, -2.6363244142021816], [0.6324025298903406, 0.0214475012435221, 8.00203423915822]], "pbc": [true, true, true], "a": 8.... | 1.489634 | 1.756289 | [
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0.1469594... | 6 | 6 | 0.25324 | 0.155929 | 0.337628 | 0.203573 | mattergen | mattergen_base |
mtgn_3506358_Cu1Ir1Cl6 | Cu1 Ir1 Cl6 | Cu3 Ir3 Cl18 | R3 | 146 | -0.00072 | 2025-12-12 19:56:03 | 1,064 | 1.499206 | 1.442673 | 1.869253 | 0.056533 | 0.426581 | 0.370047 | 0.426581 | -27.086099 | 0.741026 | 0.806663 | 0.482813 | -27.625668 | 0.043396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.482321571649623, -0.0053408300171628, 2.6123514134099124], [2.1220608613528755, 5.053094421257024, 2.6132911689782587], [0.2570804362658614, 0.1652150709385701, 6.543593842104278]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.55961043337842, -0.004294957608491569, 2.6482003442760305], [2.1528531327097395, 5.121198860414863, 2.649478533558741], [0.03231279535984785, 0.01612040963669059, 7.112375271434823]], "pbc": [true, true, true], "a": 6... | 0.676834 | 0.806663 | [
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0.019635... | 6 | 6 | 0.612281 | 0.10375 | 0.672498 | 0.165797 | mattergen | mattergen_base |
mtgn_3372467_Ag1Hg2P1O4 | Ag1 Hg2 P1 O4 | Ag1 Hg2 P1 O4 | P1 | 1 | 0.003346 | 2025-12-12 22:21:49 | 1,064 | 2.56836 | 2.648628 | 2.788895 | 0.080268 | 0.140267 | 0.220535 | 0.220535 | -37.134085 | 0.029532 | 0.033621 | 0.040446 | -37.454639 | 0.048627 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.340587520136005, 0.263608149340652, -3.0166622795089317], [-0.8561408932000174, 4.282104133874485, -2.0896660751374396], [-1.129607028446273, -0.2857445996298311, 5.338109164988269]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.435017890634841, 0.34236512884482073, -2.9483851247655117], [-0.8073298438873532, 4.405491844995128, -2.010876610451311], [-1.1165555640121083, -0.22882534875070773, 5.2908499122514066]], "pbc": [true, true, true], "a... | 0.034533 | 0.040446 | [
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mtgn_3296023_Li1Ta1Tl2O4 | Li1 Ta1 Tl2 O4 | Li1 Ta1 Tl2 O4 | P1 | 1 | 0.00618 | 2025-12-13 02:15:32 | 1,064 | 2.309367 | 2.363893 | 2.32858 | 0.054526 | 0.035313 | 0.019213 | 0.054526 | -53.181348 | 0.008747 | 0.009455 | 0.009212 | -53.39595 | 0.025158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8629220079947775, 0.0326125247400978, -0.0078336271473868], [-2.923349567865587, 4.0661609178946785, -2.8564116069526713], [0.0495054014898043, 0.0275218471986529, 5.769274749217557]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.957379419180611, -0.003952877134484326, 0.09605897611911292], [-3.0478175457529226, 4.121722733564484, -3.015270785279188], [0.15357050677960868, -0.0004984409192540272, 5.945239686336654]], "pbc": [true, true, true],... | 0.009138 | 0.009455 | [
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mtgn_3038618_Ca2Ag2Sb4 | Ca2 Ag2 Sb4 | Ca4 Ag4 Sb8 | C2/m | 12 | 0.005249 | 2025-12-13 02:16:02 | 1,064 | 2.526622 | 2.548277 | 3.629005 | 0.021655 | 1.080728 | 1.102383 | 1.102383 | -29.608941 | 4.070395 | 4.03765 | 3.867244 | -29.96204 | 0.015144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.286301827094109, -0.005312251735264, -0.9017370558788812], [-0.1904325158918809, 4.281766138172125, -0.9027859575200625], [0.0267240425007606, 0.0299039540733654, 10.97591803744104]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341750432651808, -0.0005475708000544261, -0.9042967095803989], [-0.18812660686262403, 4.337429938034589, -0.9056326352154119], [0.021545259107706275, 0.023838076711871554, 10.979650619751876]], "pbc": [true, true, tru... | 3.991763 | 4.070395 | [
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mtgn_1302300_V1Pb1F6 | V1 Pb1 F6 | V3 Pb3 F18 | R-3 | 148 | 0.000114 | 2025-12-12 20:53:24 | 1,064 | 1.728686 | 1.750599 | 1.720067 | 0.021913 | 0.030532 | 0.00862 | 0.030532 | -44.428663 | 0.030919 | 0.026391 | 0.035057 | -43.174049 | 0.027493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.787809139682598, 0.0416377890789992, 2.384174961997344], [1.7468859913057295, 4.491356085935127, 2.3801900654244914], [0.0260829468298125, 0.0390112675049905, 5.871065653350407]], "pbc": [true, true, true], "a": 5.348... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.928120495701684, 0.010378531001210554, 2.4148205729738024], [1.7669948963499416, 4.674818315320751, 2.4114249381199957], [0.040066356673184124, 0.050681701405217196, 5.919446799473332]], "pbc": [true, true, true], "a"... | 0.030789 | 0.035057 | [
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mtgn_3697872_Li1Ga5Ni1 | Li1 Ga5 Ni1 | Li1 Ga5 Ni1 | P4/mmm | 123 | 0 | 2025-12-12 23:58:20 | 1,064 | 5.501401 | 5.47764 | 6.82508 | 0.023761 | 1.347441 | 1.323679 | 1.347441 | -23.623696 | 6.276983 | 6.301638 | 7.655228 | -24.63694 | 0.002169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.107424834579515, -0.0016419802880804, -3.01373146263e-05], [0.0003743429888535, 4.106552167127397, -0.0013029043202122], [-0.0013834275665538, 0.0008352860801105, 6.421007288119929]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1548750819354305, -0.0016858426681098792, -0.0006582766637812003], [0.00035437950786161706, 4.154864281851423, -0.0003804127023061191], [-0.0023800805468578794, 0.0023033769280605817, 6.476110890262572]], "pbc": [true... | 6.744616 | 7.655228 | [
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0.006122... | 6 | 6 | 0.904257 | 0.669917 | 0.900739 | 0.611845 | mattergen | mattergen_base |
mtgn_641322_Rb1Li1Ru1O4 | Rb1 Li1 Ru1 O4 | Rb2 Li2 Ru2 O8 | I-4 | 82 | 0.005061 | 2025-12-13 04:50:48 | 1,064 | 2.043266 | 2.05201 | 2.056837 | 0.008743 | 0.004828 | 0.013571 | 0.013571 | -41.269872 | 0.076397 | 0.075121 | 0.074702 | -41.403973 | 0.00169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.975444722443461, 0.0109813327425797, -2.6650273145953323], [-3.200383364054617, 4.636294086500674, -0.3201305600443151], [0.004126088345964, -0.0026121121593186, 5.647238445569984]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.011880185823525, 0.011108115092923787, -2.6821236336666683], [-3.2254792568410497, 4.672286306048022, -0.3253552092471238], [0.0065209181039458585, -0.00455904048417948, 5.687872708540161]], "pbc": [true, true, true],... | 0.075407 | 0.076397 | [
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-0.0... | 6 | 6 | 0.32875 | 0.306197 | 0.32284 | 0.278475 | mattergen | mattergen_base |
mtgn_3504979_Ce2Co1Ni1P2 | Ce2 Co1 Ni1 P2 | Ce2 Co1 Ni1 P2 | Pmm2 | 25 | -0.001035 | 2025-12-12 19:04:33 | 1,064 | 5.005275 | 4.367961 | 4.963532 | 0.637314 | 0.595571 | 0.041743 | 0.637314 | -41.878348 | 3.379804 | 3.009001 | 3.540191 | -42.386475 | 0.002593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9427849742489456, -0.0009469992017393, 0.0015810501739753], [0.0007982547322079, 3.7844433091714977, 0.0039533827760389], [-0.0026157932413894, -0.0082077282300308, 6.811003897421199]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.964791814542968, -0.0008976869838758738, 0.001427105671717537], [0.0008756861320837692, 3.888102112283928, 0.004352584555991201], [-0.002909105537803891, -0.007736333534683567, 6.842998396988823]], "pbc": [true, true,... | 3.309665 | 3.540191 | [
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0.148606543... | 6 | 6 | 0.284642 | 0.775528 | 0.307304 | 0.866874 | mattergen | mattergen_base |
mtgn_2871265_Bi2Pb1S4 | Bi2 Pb1 S4 | Bi4 Pb2 S8 | C2/m | 12 | -0.002298 | 2025-12-13 01:40:34 | 1,064 | 4.042219 | 4.024899 | 4.013337 | 0.01732 | 0.011562 | 0.028882 | 0.028882 | -30.771222 | 0.07439 | 0.112313 | 0.209464 | -30.919411 | 0.014758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.91746603757617, -0.0021650444704659, -1.1262245102343547], [-0.3873443088226686, 7.017641741759232, -1.3633283088119412], [-0.0313257034916935, 0.0749274432093761, 7.272640190725045]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.963973030978912, -0.0024765218942922537, -1.1392064805057363], [-0.38710535516111205, 7.0570762336030555, -1.3603359741613001], [-0.018328882178707748, 0.10512405662317721, 7.402953341215761]], "pbc": [true, true, tru... | 0.132056 | 0.209464 | [
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0.01978... | 6 | 6 | 0.251233 | 0.07085 | 0.245288 | 0.066555 | mattergen | mattergen_base |
mtgn_1309795_Rb1Ca1Cd2Sb2 | Rb1 Ca1 Cd2 Sb2 | Rb1 Ca1 Cd2 Sb2 | P-3m1 | 164 | 0.009949 | 2025-12-12 20:25:05 | 1,064 | 4.758811 | 4.792657 | 3.639789 | 0.033846 | 1.152868 | 1.119022 | 1.152868 | -15.403342 | 0.625209 | 0.668554 | 1.247504 | -15.795116 | 0.00901 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.027077207724794, 0.0120480092424366, -0.0026937423362189], [-2.5027487849242687, 4.356030047284059, 0.0035596675356113], [-0.0065329675321862, 0.0056568887338158, 8.845728256626414]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.123649915209671, 0.0017540051964460295, 0.0017028333641587459], [-2.5599412171713927, 4.437636729442124, -0.0011019062190584306], [0.0012562028290126852, 0.0006482120507789086, 8.774946586410877]], "pbc": [true, true,... | 0.847089 | 1.247504 | [
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mtgn_3323885_Mg1Ti2Ga1Rh4 | Mg1 Ti2 Ga1 Rh4 | Mg3 Ti6 Ga3 Rh12 | R-3m | 166 | 0.000012 | 2025-12-13 00:38:32 | 1,064 | 6.380285 | 6.508809 | 6.952057 | 0.128524 | 0.443249 | 0.571773 | 0.571773 | -55.334381 | 2.736994 | 2.737114 | 2.56747 | -56.372604 | 0.00274 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.109790054755796, 0.001259462587341, 1.2357900913760929], [1.8682625190296924, 3.6598434007050558, 1.235911660925798], [-0.012964339407523, -0.0084202281570997, 7.415054156333884]], "pbc": [true, true, true], "a": 4.29... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.173048805126012, -0.00043039155391971697, 1.2614815403460111], [1.8954872901849673, 3.7176849001451435, 1.261634905344541], [-0.005666219088269529, -0.0038981003775539914, 7.5442769086688575]], "pbc": [true, true, tru... | 2.680526 | 2.737114 | [
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mtgn_3419049_Bi1As1Pd5 | Bi1 As1 Pd5 | Bi1 As1 Pd5 | P4/mmm | 123 | 0.000011 | 2025-12-13 02:22:43 | 1,064 | 5.421957 | 5.419054 | 7.013108 | 0.002903 | 1.594054 | 1.591151 | 1.594054 | -36.80391 | 2.458559 | 2.462386 | 2.693471 | -36.900215 | 0.003266 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.032444139820078, 0.0003811250060064, -3.48953000881e-05], [-0.0004897810319713, 4.032076930175634, -0.0002900276834194], [-0.0019075482220334, 0.0013370198768564, 7.2319485293595624]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.109878519374388, 0.00045619217308655026, 0.0006205714086272697], [-0.00043147748965622284, 4.109677960673804, -0.00031578795320568836], [-0.0007607212301513086, 0.0013211273668155689, 7.25592125122234]], "pbc": [true,... | 2.538138 | 2.693471 | [
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0.0248853862... | 6 | 6 | 0.684685 | 0.673084 | 0.668522 | 0.669992 | mattergen | mattergen_base |
mtgn_799739_Ba2I2Cl2 | Ba2 I2 Cl2 | Ba6 I6 Cl6 | R-3m | 166 | 0.006311 | 2025-12-12 17:44:43 | 1,064 | 1.909191 | 1.91016 | 1.877554 | 0.000969 | 0.032606 | 0.031637 | 0.032606 | -23.496586 | 0.0033 | 0.003324 | 0.003089 | -23.47715 | 0.042035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.060836635903585, 0.0028882284229108, 1.1170256402769396], [2.406751699479021, 4.453511900553384, 1.1187816021359493], [0.1465459412677899, 0.088947504786848, 11.380666282006738]], "pbc": [true, true, true], "a": 5.182... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.038668142535653, 9.460753138087733e-06, 1.1116476305601164], [2.3938528130793246, 4.433082985584318, 1.1126445143849402], [-0.05987324701811452, -0.03660989858010384, 12.259493574560214]], "pbc": [true, true, true], "... | 0.003238 | 0.003324 | [
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0.01945... | 6 | 6 | -0.003814 | 0.015999 | -0.008328 | 0.015678 | mattergen | mattergen_base |
mtgn_3579284_Ca1Si2Au4 | Ca1 Si2 Au4 | Ca2 Si4 Au8 | Cmmm | 65 | 0.000019 | 2025-12-13 04:45:19 | 1,064 | 2.155919 | 4.858023 | 5.673783 | 2.702105 | 0.815759 | 3.517864 | 3.517864 | -28.439972 | 4.343902 | 2.630854 | 2.039072 | -28.693752 | 0.015282 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.538042748893058, -0.0016076296543857, 0.0015286040902915], [0.0005213839700791, 4.234174764890845, -1.4091439424068148], [-0.003939591317712, -0.0279510277078762, 6.797750447161541]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.43036295040745, -0.00023563663657733485, 0.0033527589390138423], [0.0012308299713151775, 4.189910119417335, -1.414663326051715], [-0.0015017149313703356, 0.0792700800783446, 7.1505580930673736]], "pbc": [true, true, t... | 3.004609 | 4.343902 | [
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0.0240... | 6 | 6 | 0.156793 | 1.258093 | 0.148916 | 1.266861 | mattergen | mattergen_base |
mtgn_815576_Rb1Cl1F4 | Rb1 Cl1 F4 | Rb2 Cl2 F8 | C2/m | 12 | 0.000629 | 2025-12-12 19:56:56 | 1,064 | 1.772262 | 1.796167 | 1.556504 | 0.023905 | 0.239663 | 0.215758 | 0.239663 | -18.784217 | 0.003696 | 0.003897 | 0.002088 | -19.173515 | 0.002198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.73843585779115, -0.054921497326056, 1.217467755600053], [0.6466343622022623, 4.697943917275071, 1.2190330408427867], [-0.1032572379652853, -0.0888890232533916, 5.406540755091633]], "pbc": [true, true, true], "a": 4.89... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.706826008363767, -0.07746582382071435, 1.274083482519389], [0.6199851367965499, 4.672387822352961, 1.2744207241832457], [-0.09622185978035276, -0.08427384628592521, 5.637829751637499]], "pbc": [true, true, true], "a":... | 0.003227 | 0.003897 | [
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mtgn_3552820_Pt1Au1F6 | Pt1 Au1 F6 | Pt3 Au3 F18 | R-3 | 148 | -0.004452 | 2025-12-12 22:38:00 | 1,064 | 2.43636 | 2.384696 | 2.621021 | 0.051664 | 0.236326 | 0.184662 | 0.236326 | -28.907678 | 0.441417 | 0.420326 | 0.382561 | -29.663258 | 0.041655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.552906553729952, -0.0133679334330122, 2.3029322832276193], [1.7066556186056523, 4.223891878307827, 2.2979506506632097], [-0.0309072122464798, -0.0365607275133934, 5.760838646186691]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.714458247436903, -0.009261332701718786, 2.374639711495763], [1.7688736448194244, 4.365287915766023, 2.3745774701319426], [0.025151763923698965, 0.007383815554735159, 5.827289163183174]], "pbc": [true, true, true], "a"... | 0.414768 | 0.441417 | [
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-0.0... | 6 | 6 | 0.210171 | 0.953364 | 0.217977 | 0.96048 | mattergen | mattergen_base |
mtgn_3285962_Cs2Sn2Bi2 | Cs2 Sn2 Bi2 | Cs4 Sn4 Bi4 | C2/m | 12 | -0.005079 | 2025-12-12 19:16:31 | 1,064 | 3.903122 | 3.281042 | 3.790447 | 0.62208 | 0.509405 | 0.112675 | 0.62208 | -18.772192 | 0.887277 | 0.932006 | 0.819323 | -19.335039 | 0.090808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.413264726057682, -0.0049899301867587, 1.3375852987095587], [1.48956160457245, 7.066237399249726, 3.0313205802849152], [-0.1431820120569143, 0.1116097009868863, 8.337773084574852]], "pbc": [true, true, true], "a": 4.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.398585857508412, -0.005009035223924667, 1.3402987200212737], [1.4549808020637953, 7.60686287553984, 3.1376985509659576], [-0.17886884757549223, 0.19324577880016267, 8.474703969022034]], "pbc": [true, true, true], "a":... | 0.879535 | 0.932006 | [
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-0.0498... | 1 | 1 | 0.952972 | 2.048239 | 0.95161 | 1.983377 | mattergen | mattergen_base |
mtgn_3427205_Mn2I4 | Mn2 I4 | Mn4 I8 | C2/m | 12 | -0.000266 | 2025-12-12 20:00:49 | 1,064 | 3.104782 | 2.110797 | 2.119072 | 0.993985 | 0.008275 | 0.985711 | 0.993985 | -22.520466 | 3.274336 | 1.607876 | 2.046745 | -27.120226 | 0.044936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5721409169105622, -0.0019511279519832, -0.8993954951616342], [-0.0575615255388498, 6.754978619231562, -0.2344725045350543], [0.0905732936298291, -0.0435020412082525, 7.842656524073786]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.218423987479488, 0.0019290132717095093, -1.0641673186955842], [-0.03288575296640407, 7.491380239629101, -0.17114818802617243], [0.03571430984874264, 0.07103736535197538, 8.9982770156627]], "pbc": [true, true, true], "... | 2.309652 | 3.274336 | [
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0.11743892... | 6 | 6 | 0.068425 | 0.092035 | 0.338637 | 0.183142 | mattergen | mattergen_base |
mtgn_3386770_Li1Rh2S4 | Li1 Rh2 S4 | Li2 Rh4 S8 | C2/m | 12 | 0.001409 | 2025-12-13 01:34:40 | 1,064 | 3.708877 | 3.431681 | 3.409702 | 0.277195 | 0.021979 | 0.299175 | 0.299175 | -37.107511 | 0.918513 | 0.96106 | 1.18742 | -37.53595 | 0.029777 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4297902000829437, -0.0039434957251896, -0.9237570655287743], [-0.7620473675898792, 5.423315236895467, -2.839097419593418], [-0.1413580023611768, -0.2497036537893724, 6.3049349738216955]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4747892106605254, -0.0023008117255829672, -0.9347973688758283], [-0.7595967995198211, 5.4606113723109475, -2.8365994615431616], [-0.0723710801638334, -0.06175875980006544, 6.642352321811669]], "pbc": [true, true, true... | 1.022331 | 1.18742 | [
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0.115229... | 6 | 6 | 0.907812 | 0.182201 | 0.915938 | 0.185869 | mattergen | mattergen_base |
mtgn_1381581_Mn1In2S4 | Mn1 In2 S4 | Mn1 In2 S4 | P-42m | 111 | 0.000873 | 2025-12-13 02:52:36 | 1,064 | 2.016345 | 1.86182 | 2.013834 | 0.154526 | 0.152015 | 0.002511 | 0.154526 | -32.646801 | 1.578971 | 2.286607 | 1.578109 | -35.097931 | 0.067037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.697159160806824, 0.003787005041767, 0.0001959104997681], [-0.0021722110301782, 5.265475030898878, -0.0013039040160285], [0.0013218312691209, -0.0017188126668488, 5.695195548644371]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.638675785599944, 0.004116996746901876, -0.0003794955522434282], [-0.002156061801662494, 5.710431484070807, -0.00038402686885678414], [0.0007345900512814407, -0.0009190856887319465, 5.6381863859427455]], "pbc": [true, ... | 1.814562 | 2.286607 | [
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-0.... | 6 | 6 | 0.063577 | 0.084751 | 0.12837 | 0.08246 | mattergen | mattergen_base |
mtgn_3504224_Os1Pb1F6 | Os1 Pb1 F6 | Os3 Pb3 F18 | R-3 | 148 | 0.007573 | 2025-12-12 22:51:06 | 1,064 | 1.448344 | 1.45064 | 1.425344 | 0.002296 | 0.025295 | 0.022999 | 0.025295 | -40.496343 | 0.081852 | 0.080344 | 0.093311 | -41.46909 | 0.023933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.791933630987171, -0.0007756291122559, 2.456439807494316], [1.771904281643962, 4.451787244588201, 2.4517436454661907], [-0.0744225707405415, -0.0470047817698623, 6.057760137568447]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9814751623181825, 0.000549155319444582, 2.5570406758703164], [1.844235874063027, 4.626147270972082, 2.550226579696694], [0.02469584988477955, 0.01757264174773187, 6.106736220709194]], "pbc": [true, true, true], "a": 5... | 0.085169 | 0.093311 | [
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mtgn_3682302_Na2Be2O3 | Na2 Be2 O3 | Na4 Be4 O6 | C2/m | 12 | 0.002947 | 2025-12-12 21:41:24 | 1,064 | 1.685646 | 1.690149 | 1.690622 | 0.004503 | 0.000473 | 0.004976 | 0.004976 | -40.050411 | 0.001602 | 0.001568 | 0.001449 | -39.878201 | 0.008622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7731891978324366, -0.0005576826067379, -0.8776046268563732], [-0.453222119361202, 4.896625993992265, -1.4388780384548039], [0.0074566821306401, -0.0085018854761615, 4.843496776632158]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8231638883157806, -0.0006997611174964664, -0.8934589331497833], [-0.44800388607093816, 4.994693293082733, -1.4218446816244394], [-0.005428512767833202, 0.020691378312525835, 4.889831622709801]], "pbc": [true, true, tr... | 0.00154 | 0.001602 | [
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mtgn_1031554_Bi2Te4Pb1 | Bi2 Te4 Pb1 | Bi4 Te8 Pb2 | C2/m | 12 | 0.001759 | 2025-12-13 01:42:10 | 1,064 | 6.795331 | 6.666609 | 6.270707 | 0.128722 | 0.395902 | 0.524624 | 0.524624 | -25.843216 | 0.569148 | 0.81681 | 0.996929 | -25.948133 | 0.028741 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287103285217619, -0.0037215820053107, -1.241995762966516], [-0.3342839718241227, 7.528840418845567, -1.167625907483435], [-0.0525577529781189, 0.0324624498498538, 7.837665491982082]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309562703760518, -0.0038764116883278107, -1.2472015979198805], [-0.3395151880062121, 7.639692708903028, -1.1837146212714167], [-0.004937353439941821, 0.04991993342784727, 8.03559291829867]], "pbc": [true, true, true],... | 0.794296 | 0.996929 | [
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0.0770199... | 1 | 1 | 1.20323 | 0.764776 | 1.198491 | 0.827274 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3460513_Rb3Cu1O3 | Rb3 Cu1 O3 | Rb6 Cu2 O6 | Imm2 | 44 | 0.006488 | 2025-12-13 03:32:11 | 1,064 | 1.694161 | 2.275452 | 1.942894 | 0.581291 | 0.332557 | 0.248734 | 0.581291 | -27.879455 | 0.154855 | 1.137005 | 0.385147 | -28.607662 | 0.019816 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254364088665824, -0.0026150032583408, -1.528217513814889], [-1.0695770723806421, 5.72143599403763, -2.9855945561632513], [-0.0226235270022197, -0.2259883926240647, 6.622720456963428]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2591550854629165, -0.0032547927477883467, -1.5297225975489275], [-1.049784711226749, 5.562385914501434, -2.9274331717967206], [0.06344351076348724, -0.008790044756911867, 6.868413468795761]], "pbc": [true, true, true]... | 0.559003 | 1.137005 | [
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... | 6 | 6 | 0.691234 | 0.34907 | 0.6725 | 0.325981 | mattergen | mattergen_base |
mtgn_3695871_Rb2Na1Sn2Pd2 | Rb2 Na1 Sn2 Pd2 | Rb6 Na3 Sn6 Pd6 | R-3m | 166 | -0.000615 | 2025-12-13 05:15:11 | 1,064 | 1.879063 | 1.895769 | 4.298936 | 0.016706 | 2.403167 | 2.419873 | 2.419873 | -23.541934 | 3.680717 | 3.577281 | 2.227679 | -23.989714 | 0.019316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.605290777080931, 0.0018128083853392, 0.866925013568666], [2.21751453474799, 4.036282864298105, 0.8625710478270656], [-0.0522309670311171, -0.0301338982122311, 12.92704902561092]], "pbc": [true, true, true], "a": 4.686... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.680666944309045, 0.003595538102483143, 0.8823460788877742], [2.255463873266698, 4.102673936630698, 0.8772910726128924], [-0.09711301184536178, -0.05849193155190273, 13.390783858834842]], "pbc": [true, true, true], "a"... | 3.161892 | 3.680717 | [
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mtgn_3265789_Li3Ag2Sb2 | Li3 Ag2 Sb2 | Li9 Ag6 Sb6 | R3m | 160 | -0.003725 | 2025-12-12 22:38:28 | 1,064 | 3.228317 | 2.835352 | 3.275 | 0.392965 | 0.439648 | 0.046683 | 0.439648 | -22.240224 | 0.439238 | 0.583455 | 1.052153 | -22.483585 | 0.003493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.566140743478655, 0.0002185246422125, -0.0012869743339022], [-2.2834552581186203, 3.7108845463696953, -1.313953580866463], [0.0005246189244341, 0.0380604550340771, 7.843016938973137]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.648822583720219, 0.00014540374268363573, -0.0009897151878675299], [-2.324964659506374, 3.7959450620398907, -1.3571558946429738], [0.0010939321748344327, 0.006381264681576916, 8.008179460637566]], "pbc": [true, true, t... | 0.691615 | 1.052153 | [
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0.021795... | 6 | 6 | 0.208495 | 0.315502 | 0.182437 | 0.291 | mattergen | mattergen_base |
mtgn_3238362_Rb2Zn1Si1Te4 | Rb2 Zn1 Si1 Te4 | Rb4 Zn2 Si2 Te8 | I-42m | 121 | 0.005607 | 2025-12-12 22:08:51 | 1,064 | 2.787204 | 2.959942 | 2.820875 | 0.172738 | 0.139067 | 0.033671 | 0.172738 | -25.731454 | 0.028344 | 0.03093 | 0.028874 | -25.901569 | 0.010121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.9189492476757515, 0.0098757934555433, -1.7083763975939221], [-4.212620859323252, 5.488725917115886, -1.7078278566930347], [-0.0165997584177855, -0.0394583907076862, 7.125892916108489]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.003079588569632, 0.07454353895065181, -1.7608719388190486], [-4.21209774334399, 5.597420868460965, -1.7579137686545248], [-0.04808334564481936, -0.10035227416154041, 7.219290695595256]], "pbc": [true, true, true], "a"... | 0.029383 | 0.03093 | [
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0.012616271... | 1 | 1 | 0.283195 | 0.03911 | 0.324698 | 0.041185 | mattergen | mattergen_base |
mtgn_669003_Tl2Pb1Br4 | Tl2 Pb1 Br4 | Tl4 Pb2 Br8 | C2/m | 12 | 0.000891 | 2025-12-13 01:31:33 | 1,064 | 2.286985 | 2.185607 | 2.350836 | 0.101378 | 0.165229 | 0.063851 | 0.165229 | -20.916467 | 0.009991 | 0.008853 | 0.0114 | -21.339186 | 0.063918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.637870945188062, -0.0027889097599682, -0.0016914979160418], [-2.3160336293024226, 6.063656823967746, -2.1838089400502154], [0.0018897651624851, 0.316889980301746, 9.474741847136404]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.580363517248024, -0.0025399235395214, -0.003266488143596594], [-2.285342339925632, 7.1496956276587795, -2.30491280672153], [-0.0017759994435706827, -0.02628094654120632, 9.018388224755153]], "pbc": [true, true, true],... | 0.010082 | 0.0114 | [
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mtgn_3638552_Ca1Ge1P1N4 | Ca1 Ge1 P1 N4 | Ca2 Ge2 P2 N8 | I-4 | 82 | null | 2025-12-13 01:41:46 | 1,064 | 2.439337 | 2.468128 | 2.490592 | 0.028791 | 0.022464 | 0.051255 | 0.051255 | -47.69783 | 0.936197 | 0.883321 | 0.826892 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.469057897693777, 0.0022203257567975, -2.590238790890266], [-1.4992640424550598, 4.211758808128768, -2.5855859742851997], [0.008414430387423, 0.009078492206171, 5.168728394576421]], "pbc": [true, true, true], "a": 5.16... | null | 0.882137 | 0.936197 | null | [
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mtgn_610305_Rb4Ag2 | Rb4 Ag2 | Rb8 Ag4 | C2/m | 12 | 0.001723 | 2025-12-12 20:02:52 | 1,064 | 2.543531 | 1.60729 | 1.844066 | 0.936241 | 0.236777 | 0.699465 | 0.936241 | -9.058651 | 2.283145 | 2.639599 | 2.359297 | -9.332662 | 0.019572 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7717541465251605, -0.0079315288514727, 1.2684546837121469], [-0.3521363524439057, 7.276490330288588, 1.4127144206266526], [-0.0354394672780644, -0.0310046448844698, 9.631218603620384]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.887086578260842, -0.012838921054173029, 1.3040817599532286], [-0.3619335405552421, 7.175365586528483, 1.4251402403035576], [-0.02772528161744458, -0.046766125590222925, 9.869952955667493]], "pbc": [true, true, true], ... | 2.427347 | 2.639599 | [
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-0.116... | 6 | 6 | 0.611607 | 2.148292 | 0.6183 | 2.123821 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_982282_Li2Te2S4 | Li2 Te2 S4 | Li2 Te2 S4 | Pmmn | 59 | 0.00944 | 2025-12-12 22:12:51 | 1,064 | 2.489743 | 3.007201 | 3.736146 | 0.517458 | 0.728944 | 1.246403 | 1.246403 | -30.194115 | 0.698727 | 0.228601 | 0.512038 | -29.977055 | 0.02169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6243523906812705, -0.0110509795631325, 0.0078707346633404], [0.0021012106889584, 5.483798960590939, 0.0063978298929625], [-0.0061558183430689, -0.0062046923600102, 5.343644749472422]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.421939189242434, -0.006749996976692315, 0.004872137422299282], [0.006412302491012278, 5.752042185134393, 0.005031775018660974], [-0.009032942124218095, -0.008142817585407455, 5.563802280936896]], "pbc": [true, true, t... | 0.479789 | 0.698727 | [
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0.043... | 6 | 6 | 0.775103 | 0.39196 | 1.073413 | 0.439819 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2865475_Rb1Sr1Li1H4 | Rb1 Sr1 Li1 H4 | Rb2 Sr2 Li2 H8 | I4mm | 107 | 0.004257 | 2025-12-12 22:43:06 | 1,064 | 1.929436 | 1.929565 | 1.930679 | 0.00013 | 0.001114 | 0.001243 | 0.001243 | -20.65752 | 0.004639 | 0.004638 | 0.004584 | -20.725113 | 0.00529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.751609392325572, -0.0029943523863989, -0.9845599852544071], [-0.2551240831922019, 3.743126231946016, -0.9836197406791869], [0.0208365440587616, 0.0200073606050866, 7.720304854434656]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8186140256031003, -0.0032819346724948985, -1.0020956811404276], [-0.2600378460764138, 3.8094160272837665, -1.001608027312982], [-0.009124790653773971, -0.013031194274409606, 7.742316549411034]], "pbc": [true, true, tr... | 0.00462 | 0.004639 | [
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mtgn_677655_Mg3Ge1Au2 | Mg3 Ge1 Au2 | Mg3 Ge1 Au2 | P4/mmm | 123 | 0.000192 | 2025-12-12 20:49:44 | 1,064 | 2.658144 | 2.660414 | 1.223908 | 0.00227 | 1.436506 | 1.434236 | 1.436506 | -18.06089 | 9.118072 | 9.100462 | 4.590213 | -18.593975 | 0.004811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.238088818979507, 0.0020965783937387, -0.0022989982035436], [-0.0021830004865425, 3.2378403474797817, -0.0019857973432151], [0.0075808735705529, 0.007135249967898, 10.403680186922566]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.277625174493847, 0.002737342217435679, -0.0015039038241885995], [-0.0015950343789188951, 3.2775674766997827, -0.0014986741320577937], [0.010189857527316194, 0.008752748195634635, 10.336300387740799]], "pbc": [true, tr... | 7.602915 | 9.118072 | [
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0.035689... | 6 | 6 | 0.145915 | 0.408166 | 0.146273 | 0.407362 | mattergen | mattergen_base |
mtgn_592544_Cu1Ag2F5 | Cu1 Ag2 F5 | Cu2 Ag4 F10 | Immm | 71 | 0.00217 | 2025-12-12 23:46:08 | 1,064 | 0.754607 | 1.982237 | 1.91332 | 1.22763 | 0.068917 | 1.158713 | 1.22763 | -28.009466 | 1.330162 | 0.682688 | 1.307361 | -29.267914 | 0.016195 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.82209456040288, -0.0070757080517595, -0.0051796083383271], [-1.9036864892227057, 5.093874444269884, -2.7056891101658644], [0.0037698746973851, -0.0172694173043492, 5.453069749415018]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8448465872270763, -0.006581766651530348, -0.004456543190137754], [-1.9146993102967031, 5.230765572588567, -2.7708205890925326], [0.0049892097168899585, -0.01927974805067341, 5.580569676838746]], "pbc": [true, true, tr... | 1.106737 | 1.330162 | [
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mtgn_3591644_Ca2Au1O4 | Ca2 Au1 O4 | Ca4 Au2 O8 | C2/m | 12 | 0.009362 | 2025-12-13 04:29:04 | 1,064 | 2.144047 | 2.047471 | 1.789108 | 0.096575 | 0.258363 | 0.354939 | 0.354939 | -39.112548 | 0.510623 | 0.554562 | 0.767338 | -39.257881 | 0.01092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.600321603923421, -0.0196085581725825, -0.2126543208230501], [0.1363919151915183, 4.875768786524313, -2.7400307855455464], [0.0588995765358067, 0.0327499286793841, 5.597754230433279]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6502967759181457, 0.02263080647237887, -0.28921161630881115], [0.24863810507982878, 4.947264737857869, -2.8662935395203344], [-0.05383913944183633, -0.03677241069706458, 5.7230335569348565]], "pbc": [true, true, true]... | 0.610841 | 0.767338 | [
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mtgn_3184434_V1Mo6 | V1 Mo6 | V2 Mo12 | C2/m | 12 | -0.000111 | 2025-12-13 05:13:22 | 1,064 | 6.690709 | 6.516576 | 5.544014 | 0.174133 | 0.972562 | 1.146695 | 1.146695 | -74.985449 | 2.351529 | 2.105247 | 2.496476 | -74.663589 | 0.001629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.390633114021829, -0.0049180854671092, -0.0010727297022582], [-2.1982913313649273, 4.622674239974639, -0.4670902428580173], [-0.0002208540962526, 0.0041421891809952, 5.12522275487822]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448399205787713, -0.0012319748878086804, -0.00036291221438333445], [-2.2233250791597152, 4.694050661682839, -0.47670569397998924], [0.000599341343654804, 0.00306119790041778, 5.215244311203762]], "pbc": [true, true, t... | 2.317751 | 2.496476 | [
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0.40797597114... | 6 | 6 | 0.725013 | 2.295515 | 0.757513 | 2.38939 | mattergen | mattergen_base |
mtgn_2938723_Ag1Hg2B1S4 | Ag1 Hg2 B1 S4 | Ag2 Hg4 B2 S8 | I-4 | 82 | 0.000927 | 2025-12-12 20:10:48 | 1,064 | 3.281561 | 3.276698 | 3.208032 | 0.004863 | 0.068666 | 0.073529 | 0.073529 | -27.568333 | 0.162925 | 0.162938 | 0.148892 | -28.243607 | 0.007773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.999147985158189, 0.0056592050630491, -2.2572855809363386], [-1.0229410244554602, 4.895089743940636, -2.2536759611393022], [0.0094635159551761, 0.0065226243453818, 6.685169062076215]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.070704197762806, 0.005846106726241166, -2.290187714115596], [-1.0374011897114734, 4.965989222751641, -2.2863503429236594], [0.004378659575799218, 0.0004369197624162551, 6.771037623654737]], "pbc": [true, true, true], ... | 0.158252 | 0.162938 | [
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0.02... | 6 | 6 | 0.180812 | 0.134023 | 0.174114 | 0.180494 | mattergen | mattergen_base |
mtgn_637499_Li1Ti2V1N4 | Li1 Ti2 V1 N4 | Li1 Ti2 V1 N4 | P2/m | 10 | 0.005832 | 2025-12-12 22:12:09 | 1,064 | 3.615054 | 3.515923 | 4.385512 | 0.099131 | 0.86959 | 0.770459 | 0.86959 | -69.757859 | 1.115308 | 1.659522 | 1.354665 | -70.420883 | 0.005591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9334771968968836, 0.0031280825889468, 0.0008241456357481], [-0.0045901370298624, 4.727184521468274, -1.6019994572573477], [-0.0014543117572557, -0.0035852145976747, 5.1015942973242225]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9760430824078616, 0.003173469899290204, 0.0008351762235829515], [-0.004629901684793009, 4.76886784878203, -1.6164133566927714], [-0.0014646195169606409, -0.005899577689862634, 5.140745504165313]], "pbc": [true, true, ... | 1.376498 | 1.659522 | [
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0.031... | 6 | 6 | 1.106685 | 1.05455 | 1.094606 | 0.988926 | mattergen | mattergen_base |
mtgn_725678_Rb2W1O3F2 | Rb2 W1 O3 F2 | Rb2 W1 O3 F2 | Pmm2 | 25 | -0.001648 | 2025-12-12 22:00:03 | 1,064 | 1.851491 | 1.709504 | 1.816703 | 0.141987 | 0.107199 | 0.034788 | 0.141987 | -53.128945 | 0.004483 | 0.002164 | 0.003165 | -46.890266 | 0.012104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8369141132310705, 0.000409713104857, 0.0024348919350004], [0.0012960202383759, 6.567122619942828, -0.0061459936082108], [-0.0016855684672627, -0.0020045353411591, 6.4755545761534234]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.87017068556112, -0.0005892550195388818, 0.0024422423524462977], [-0.0004114669998953133, 6.618554316907802, -0.004153439452692053], [-0.0017171135938753711, -7.566167385345535e-06, 6.526156152503061]], "pbc": [true, t... | 0.003271 | 0.004483 | [
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-0.... | 0 | 0 | 0.086278 | 0.000635 | 0.092025 | -0.008868 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_2869042_Pd1Pt1Br6 | Pd1 Pt1 Br6 | Pd2 Pt2 Br12 | C2 | 5 | -0.000666 | 2025-12-12 22:55:54 | 1,064 | 3.460429 | 3.383213 | 2.878503 | 0.077216 | 0.50471 | 0.581925 | 0.581925 | -23.222258 | 0.573556 | 0.555995 | 0.933211 | -23.279278 | 0.061229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.281551438645837, -0.075199091192689, -1.3571270446516244], [-3.10073661437427, 5.385329895202432, -3.8673276925645124], [-0.0767111585913386, 0.1572043252447325, 6.559367130023238]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.411653862927355, 0.028780063133822087, -1.2423986314862208], [-3.31446513836843, 5.754518787586882, -4.63853992649227], [0.16183823595262029, -0.2558633261062409, 7.1004157964996795]], "pbc": [true, true, true], "a": ... | 0.687587 | 0.933211 | [
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0.091... | 6 | 6 | 0.263696 | 0.135305 | 0.420274 | 0.19486 | mattergen | mattergen_base |
mtgn_3305593_Ca4Bi2H2 | Ca4 Bi2 H2 | Ca8 Bi4 H4 | Cmcm | 63 | 0.00079 | 2025-12-12 23:57:28 | 1,064 | 3.319477 | 3.705758 | 3.521147 | 0.386281 | 0.184611 | 0.20167 | 0.386281 | -28.413987 | 0.056801 | 0.081481 | 0.066129 | -28.462502 | 0.018264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.459119457570809, -0.0001545235371142, -0.0006941213490502], [-2.2294207587514423, 6.500441792059902, 0.0184473121242303], [0.0010602803282189, -0.0183347977520756, 6.790320963616862]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4217379236311505, -9.100092037293936e-05, -0.0006871899451179368], [-2.210627165755092, 6.736796371434831, 0.021794153202286084], [0.0010764473331839387, -0.01576383101707512, 6.886702117567324]], "pbc": [true, true, ... | 0.068137 | 0.081481 | [
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0.0157... | 6 | 6 | 0.319162 | 1.547715 | 0.317065 | 1.434944 | mattergen | mattergen_base |
mtgn_3155565_Li2Sc2O4 | Li2 Sc2 O4 | Li2 Sc2 O4 | Pmmn | 59 | 0.003347 | 2025-12-12 23:16:56 | 1,064 | 2.171363 | 2.077261 | 2.065553 | 0.094102 | 0.011707 | 0.105809 | 0.105809 | -59.971519 | 0.003984 | 0.003514 | 0.003244 | -60.137947 | 0.00876 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.080901321145395, 0.0007015520529208, -0.0014611708913857], [-0.0011035567176171, 4.145889106320786, 8.9844581742e-06], [0.0021921356992266, -0.0003052653038363, 6.271433271516794]], "pbc": [true, true, true], "a": 3.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.135520886910215, 0.0007748986387285759, -0.0017114969912791582], [-0.0010300274999966923, 4.17039111237429, 4.723161370247977e-05], [0.001769802228365439, -0.00024821648999902264, 6.3756055944812715]], "pbc": [true, t... | 0.003581 | 0.003984 | [
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mtgn_1032970_Mn1Cr2Te4 | Mn1 Cr2 Te4 | Mn2 Cr4 Te8 | C2/m | 12 | 0.000938 | 2025-12-13 03:32:08 | 1,064 | 4.487998 | 4.228791 | 5.049308 | 0.259207 | 0.820517 | 0.56131 | 0.820517 | -39.912792 | 3.018796 | 2.734588 | 2.973031 | -42.375706 | 0.091941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.300370734854099, -0.0006691276146684, -0.9526389734787678], [-0.9318026055521053, 5.523004391178764, -3.232758265462565], [0.3015661190492875, 0.0689890855332002, 7.241192150704053]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.869658316411082, -0.000138037670044321, -1.11601283129696], [-0.9428384277778477, 6.05431077475285, -3.272324735628805], [0.05524640250481142, 0.08620810007839312, 7.44935194357447]], "pbc": [true, true, true], "a": 4... | 2.908805 | 3.018796 | [
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0.060253762... | 6 | 6 | 1.308463 | 0.339255 | 1.155548 | 0.626535 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3440254_Li1Ga4Ni2 | Li1 Ga4 Ni2 | Li1 Ga4 Ni2 | P4/mmm | 123 | 0.001406 | 2025-12-13 01:54:02 | 1,064 | 2.904053 | 2.906015 | 1.862219 | 0.001962 | 1.043796 | 1.041834 | 1.043796 | -27.090992 | 1.793717 | 1.791904 | 2.965629 | -28.136984 | 0.008454 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.062378807766742, 0.0010127419154946, 0.0001650208678735], [0.0004900607804725, 4.062256123426138, 0.0023126122672845], [-0.0007991252906922, -0.0033282348271978, 5.722779639763503]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080207979147715, 0.00033744527237532826, 0.00046858844763465827], [-0.00018748859991142924, 4.080774235536187, 0.0032018097095560527], [-0.0003615026326490872, -0.002143312179371026, 5.920125297479972]], "pbc": [true,... | 2.18375 | 2.965629 | [
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0.0143827241... | 6 | 6 | 1.200628 | 0.267342 | 1.211868 | 0.22506 | mattergen | mattergen_base |
mtgn_3290689_Sr2Au1O4 | Sr2 Au1 O4 | Sr4 Au2 O8 | I4/mmm | 139 | 0.011198 | 2025-12-13 05:11:33 | 1,064 | 2.01959 | 1.74494 | 1.77855 | 0.27465 | 0.03361 | 0.241041 | 0.27465 | -37.97503 | 0.49411 | 0.50251 | 0.500239 | -38.086082 | 0.00085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.894198971712919, -0.0466899101133462, -2.095612039185798], [-2.127360195154259, 4.407767424525539, -2.099796245230102], [0.0214808147241814, 0.0367987859321235, 5.326701553667696]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.945689253244939, -0.04043297403994702, -2.121698627678113], [-2.1441143078102387, 4.458735708047421, -2.1270919837855637], [0.019246300520926178, 0.03192933029386688, 5.387261717404174]], "pbc": [true, true, true], "a... | 0.498953 | 0.50251 | [
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-0... | 6 | 6 | 0.274541 | 0.122649 | 0.277995 | 0.102187 | mattergen | mattergen_base |
mtgn_3366220_Rb2Zn2Ga2 | Rb2 Zn2 Ga2 | Rb2 Zn2 Ga2 | P2_1/m | 11 | -0.000692 | 2025-12-12 17:19:22 | 1,064 | 3.356118 | 1.962402 | 1.60965 | 1.393716 | 0.352752 | 1.746468 | 1.746468 | -10.167771 | 1.930758 | 2.31981 | 1.462865 | -10.90132 | 0.016788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.390547090358649, 0.0068885373133365, -0.0048727915416726], [-0.0059736660584309, 4.745862911676542, -0.3068210969867325], [0.0064005430555466, 0.2040532566704739, 10.180069977103239]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.377404548537824, 0.00653401495529411, -0.0068555075458873035], [-0.00612360288190591, 4.814887763840354, -0.1674071722806497], [0.001418391737983121, 0.5186222556124703, 10.304605550474635]], "pbc": [true, true, true]... | 1.904478 | 2.31981 | [
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-0.08570754... | 6 | 6 | 0.88431 | 0.920507 | 0.884787 | 0.887622 | mattergen | mattergen_base |
mtgn_3607054_Na3Mg2Pb2 | Na3 Mg2 Pb2 | Na9 Mg6 Pb6 | R-3m | 166 | -0.001659 | 2025-12-13 02:12:22 | 1,064 | 5.336402 | 5.360128 | 3.760222 | 0.023726 | 1.599906 | 1.576179 | 1.599906 | -14.901305 | 1.569325 | 1.630605 | 0.660054 | -15.6052 | 0.012402 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890268129278287, -0.0094862996244598, -1.4015459308569584], [-2.646759006498511, 4.36062052264864, -0.0018422626177663], [-0.005972515469149, -0.0053341810224644, 9.022132040831716]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.984965714314229, -0.008682404388850633, -1.4460141917195857], [-2.698582622595845, 4.445295338711851, -0.0069548850978841895], [-0.043847982377752934, -0.038961601427416684, 9.177658523195769]], "pbc": [true, true, tr... | 1.286661 | 1.630605 | [
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-0.052... | 6 | 6 | 0.794931 | 2.236376 | 0.71101 | 2.150529 | mattergen | mattergen_base |
mtgn_3064467_Ti3O4 | Ti3 O4 | Ti6 O8 | C2/m | 12 | -0.000508 | 2025-12-12 22:53:33 | 1,064 | 1.820971 | 3.400662 | 3.791942 | 1.579691 | 0.39128 | 1.970971 | 1.970971 | -62.093525 | 3.312436 | 4.0911 | 1.890641 | -62.858093 | 0.020603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9843263155254034, 0.0001236237543097, -0.0010499681130926], [-1.4988741013204363, 4.80958294889954, -0.9526695838817338], [-0.0018489046281212, -0.1019599769188322, 5.04124346436738]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9885475964945285, 0.0022612875670422303, 8.98016914250608e-05], [-1.4979809375982538, 4.9340023634059875, -0.9817289407383788], [2.1919418544746126e-06, -0.13818221808774003, 5.029601489418586]], "pbc": [true, true, t... | 3.098059 | 4.0911 | [
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-0.01402834... | 0 | 0 | 0.697951 | 0.617231 | 0.734409 | 0.660837 | mattergen | mattergen_base |
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