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mtgn_640229_Rb1Ti1In1F6 | Rb1 Ti1 In1 F6 | Rb1 Ti1 In1 F6 | P312 | 149 | 0.002761 | 2025-12-15 08:18:24 | 1,064 | 1.696118 | 1.910094 | 1.910225 | 0.213976 | 0.000131 | 0.214107 | 0.214107 | -48.395064 | 0.00398 | 0.016046 | 0.016071 | -49.407467 | 0.011507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.24110801458855, 0.0034308832870255, -0.0012630365814409], [-0.0030201178309874, 5.478066507915735, -3.159247611946899], [-0.0014035308372224, 0.0005387109404106, 6.3256900518115495]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.356501668520595, 0.0029192161287035037, -0.002054807680019144], [-0.0032003372351738146, 5.544651762208137, -3.199762321652357], [-0.0023688189216508524, -0.0005960393679826702, 6.404834952029777]], "pbc": [true, true... | 0.012032 | 0.016071 | [
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mtgn_870830_Ca3Au1O4 | Ca3 Au1 O4 | Ca3 Au1 O4 | P2/m | 10 | null | 2025-12-15 02:42:12 | 1,064 | 2.203133 | 0.970858 | 2.297219 | 1.232275 | 1.326361 | 0.094086 | 1.326361 | -46.310984 | 0.048953 | 1.81592 | 0.072914 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4981837198900108, 0.0015524341112424, 0.2609130850089066], [-0.0020290800792724, 4.726258863018173, -0.0010394697173733], [0.511631174848291, 0.0018565416481871, 6.87865809703013]], "pbc": [true, true, true], "a": 3.5... | null | 0.645929 | 1.81592 | null | [
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0... | null | 6 | null | null | 0.158151 | 0.109597 | mattergen | mattergen_base |
mtgn_3537339_Rb1W1F6 | Rb1 W1 F6 | Rb1 W1 F6 | P-1 | 2 | 0.000185 | 2025-12-15 08:59:53 | 1,064 | 1.565633 | 1.572706 | 1.573185 | 0.007074 | 0.000478 | 0.007552 | 0.007552 | -46.415798 | 0.002523 | 0.002353 | 0.003178 | -41.87941 | 0.034613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429725735037296, 0.1274819593367982, -2.454381778633566], [-1.3418135298422904, 5.2418696976480055, -0.7448389618321657], [-0.1315862575337461, -0.0855970112916491, 6.6007189854263]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.613028661727967, -0.03690460403375382, -2.455116525067946], [-1.576088648001134, 5.373063417603227, -0.7035160630221826], [-0.07547096911158438, -0.0036709581133154276, 6.708454465299641]], "pbc": [true, true, true], ... | 0.002685 | 0.003178 | [
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mtgn_801185_Y3Zn1Pd5 | Y3 Zn1 Pd5 | Y3 Zn1 Pd5 | P-62m | 189 | 0.000876 | 2025-12-15 03:40:23 | 1,064 | 3.236144 | 2.756592 | 2.713208 | 0.479552 | 0.043384 | 0.522936 | 0.522936 | -54.112356 | 3.880158 | 5.447596 | 5.596401 | -54.221653 | 0.008763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6010029329639064, -0.0056408168894295, 0.0029177077176067], [0.0123646655688893, 6.391670727309745, -3.683461875638012], [-0.0048339635920331, -0.0023596124623232, 7.376520635755922]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.718339965676025, -0.006505264832232287, 0.002454596590658633], [0.011785565743466219, 6.425195308983959, -3.7035985946986134], [-0.005975126363760143, -0.002038317379261157, 7.41742098251113]], "pbc": [true, true, tru... | 4.974718 | 5.596401 | [
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-0.02112328... | 6 | 6 | 0.152474 | 2.016681 | 0.14263 | 1.986953 | mattergen | mattergen_base |
mtgn_3434631_Be1Cu2B1S4 | Be1 Cu2 B1 S4 | Be2 Cu4 B2 S8 | I-4 | 82 | null | 2025-12-15 09:33:21 | 1,064 | 2.291398 | 2.196299 | 1.910469 | 0.095099 | 0.28583 | 0.380928 | 0.380928 | -38.274048 | 0.768832 | 0.751218 | 0.823646 | -38.995209 | 0.002079 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539632594844097, 0.0052452441950708, -2.163938292078465], [-1.0348385857226996, 4.426390648999338, -2.158614511988867], [0.0218229938417818, 0.0204933420866283, 5.884343762037371]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.55858566044126, 0.0051421329610150624, -2.1737046775797135], [-1.0393423156344854, 4.441926606387582, -2.168492263198832], [0.04442788300394277, 0.04871008449326893, 5.958205174959516]], "pbc": [true, true, true], "a"... | 0.781232 | 0.823646 | [
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0.01228864... | 6 | 6 | 0.063893 | 0.10317 | 0.071334 | 0.10737 | mattergen | mattergen_base |
mtgn_2931909_Ga2Ag2S4 | Ga2 Ag2 S4 | Ga2 Ag2 S4 | Pmc2_1 | 26 | 0.000063 | 2025-12-15 10:25:16 | 1,064 | 2.499563 | 3.105481 | 2.754504 | 0.605919 | 0.350977 | 0.254941 | 0.605919 | -31.674112 | 0.120061 | 0.466063 | 0.739861 | -32.320984 | 0.015499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7459210463707953, -0.0004977283925745, -0.0017198314354352], [-0.0010392733545373, 7.031614851674815, 0.0087704517088773], [0.0013335085251129, -0.0094223717605365, 6.50605333576661]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.80092550529788, -0.0012650213226982026, -0.0015490004903464744], [-0.002477367752756688, 7.137975043628055, 0.015382650448388279], [0.0016928219452738051, -0.003531953496462158, 6.575141221331071]], "pbc": [true, true... | 0.441995 | 0.739861 | [
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0.00... | 6 | 6 | 0.0205 | 0.127455 | 0.025818 | 0.150974 | mattergen | mattergen_base |
mtgn_3360968_Na1Tl1Ag1P1O4 | Na1 Tl1 Ag1 P1 O4 | Na2 Tl2 Ag2 P2 O8 | I-4 | 82 | null | 2025-12-15 02:40:22 | 1,064 | 2.063645 | 2.062288 | 2.060299 | 0.001357 | 0.001989 | 0.003346 | 0.003346 | -44.433807 | 0.00567 | 0.005698 | 0.005679 | -44.548439 | 0.004975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.838056271459361, 0.0420844823864079, -2.5361933370563623], [-1.7604744249556312, 4.5059421488395035, -2.5360862312163994], [-0.0254586899171188, -0.0370868848618707, 5.463608988315475]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8868100625953055, 0.011668398988210349, -2.5386517951421435], [-1.8075408956305365, 4.539629169549928, -2.5398944295966355], [-0.0013147748302366929, -0.0030335002561818645, 5.515567467337273]], "pbc": [true, true, tr... | 0.005682 | 0.005698 | [
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-0... | 0 | 0 | 0.060953 | 0.029795 | 0.036497 | 0.028808 | mattergen | mattergen_base |
mtgn_1383576_Ca1In2Cl6 | Ca1 In2 Cl6 | Ca1 In2 Cl6 | P312 | 149 | -0.000321 | 2025-12-15 02:27:25 | 1,064 | 1.906548 | 1.905525 | 1.906417 | 0.001024 | 0.000892 | 0.000132 | 0.001024 | -31.523125 | 0.005114 | 0.004907 | 0.004904 | -31.849022 | 0.019172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.773643210758044, 0.0021090760150592, -0.0067272419748286], [-0.0036336653033692, 6.043733313085943, -3.4935103094114974], [-0.0019313562063613, 0.0031700177257586, 6.982177923882447]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.867956171297893, 0.0006407707488473952, -0.0007444369491130337], [-0.008021686081637787, 6.056048042474108, -3.5009125786925748], [0.004148928236294025, -0.0002530089297095416, 6.991032474435696]], "pbc": [true, true,... | 0.004975 | 0.005114 | [
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mtgn_3606380_Rb5Ag1S1O2 | Rb5 Ag1 S1 O2 | Rb5 Ag1 S1 O2 | P4/mmm | 123 | 0.000666 | 2025-12-15 07:47:14 | 1,064 | 1.926314 | 1.926391 | 2.03242 | 0.000078 | 0.106029 | 0.106107 | 0.106107 | -29.896936 | 0.009163 | 0.009162 | 0.011489 | -30.08527 | 0.008562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.522081713340265, -0.0009880644091113, -0.0002731533252728], [0.0004727823472792, 5.522295268440024, 0.0029698988299749], [-0.0017335656359676, -0.002058192358239, 9.517311184423825]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.586147253597683, -0.0008824223943587396, 0.0006717374574652707], [0.0005957858400340157, 5.5861000554531275, 0.0021709061141188964], [-0.0001381496758281118, -0.0034371480284412594, 9.499031252860359]], "pbc": [true, ... | 0.009938 | 0.011489 | [
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mtgn_3417361_Pb1S5Br2 | Pb1 S5 Br2 | Pb1 S5 Br2 | P1 | 1 | 0.016296 | 2025-12-15 03:40:33 | 1,064 | 2.616493 | 2.623189 | 3.444717 | 0.006696 | 0.821528 | 0.828224 | 0.828224 | -29.107128 | 0.041659 | 0.040256 | 0.092606 | -29.152449 | 0.126725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.412245505840017, 0.0814282260203506, -0.3801962094330514], [-0.0195165871284207, 6.897092464821886, 1.2310814058834383], [-0.0206337163448977, -0.0329347922058436, 7.43722304701206]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.570090978033396, 0.05553284115602477, -0.37769312917663495], [-0.044320223479343404, 7.038081565531425, 1.4531263952063316], [0.015399189954658096, 0.12826930128923955, 7.847466606089581]], "pbc": [true, true, true], ... | 0.058174 | 0.092606 | [
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-0.02702... | 6 | 6 | 0.306231 | -0.054922 | 0.323612 | -0.036196 | mattergen | mattergen_base |
mtgn_2846810_Ag4Sn1S4 | Ag4 Sn1 S4 | Ag8 Sn2 S8 | C2 | 5 | 0.000694 | 2025-12-15 09:22:42 | 1,064 | 3.162413 | 3.166344 | 3.304918 | 0.003931 | 0.138573 | 0.142504 | 0.142504 | -32.674327 | 0.694881 | 0.396782 | 0.3724 | -33.395794 | 0.036326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.596596302274568, -0.0105519087898664, -3.482808997964754], [-1.6687838312413321, 5.581436659297769, -3.464091728876034], [-0.0700428771186383, 0.0092890781394636, 6.603682273590769]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.662063255214665, 0.043027840379053446, -3.5701688817433803], [-1.6376808655273087, 5.704272201303361, -3.5562046745165268], [-0.11143439790060101, -0.04977917793661374, 6.704374643163539]], "pbc": [true, true, true], ... | 0.488021 | 0.694881 | [
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0.0341... | 6 | 6 | 0.076729 | 0.176755 | 0.087111 | 0.182873 | mattergen | mattergen_base |
mtgn_641489_Mg3Ge1Pd4 | Mg3 Ge1 Pd4 | Mg9 Ge3 Pd12 | R-3m | 166 | -0.000085 | 2025-12-15 02:22:24 | 1,064 | 2.349016 | 2.20629 | 3.539467 | 0.142726 | 1.333176 | 1.190451 | 1.333176 | -35.149478 | 2.643724 | 2.374325 | 4.192806 | -35.39296 | 0.005514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.23605800152982, -0.0053891708656206, 1.253363315757707], [1.9166349038366894, 3.7776411927177747, 1.2547446403212834], [-0.029051380195404, -0.0220785140225636, 7.596383017637639]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298254744436384, 0.001737033713915725, 1.2981671530544425], [1.9512093316305605, 3.830083298466931, 1.2995520901200184], [0.008135113292219146, 0.0006284316012970251, 7.740659869765286]], "pbc": [true, true, true], "a... | 3.070285 | 4.192806 | [
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mtgn_3622188_Ba2Li1Mn1Ga1Sb2O2 | Ba2 Li1 Mn1 Ga1 Sb2 O2 | Ba4 Li2 Mn2 Ga2 Sb4 O4 | I-4m2 | 119 | null | 2025-12-15 03:51:51 | 1,064 | 3.296187 | 3.292265 | 3.666833 | 0.003922 | 0.374568 | 0.370646 | 0.374568 | -46.959942 | 0.45853 | 0.466913 | 0.541448 | -46.219784 | 0.008123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.239410447771426, 0.0013341920373312, -0.8936033133451574], [-0.1880829687068833, 4.236531535157372, -0.8929513314145003], [0.0839936946031009, 0.0855171144408306, 10.892380926499062]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.296318870241118, 0.0005241712631980441, -0.9059899353929057], [-0.19151062397426255, 4.2942032016670035, -0.9056849615108756], [0.10598428298147419, 0.10755881279447617, 11.142507177006381]], "pbc": [true, true, true]... | 0.488964 | 0.541448 | [
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0.01735... | 6 | 6 | 0.610827 | 0.540489 | 0.548261 | 0.504462 | mattergen | mattergen_base |
mtgn_3250754_Y3In3Ir2Rh1 | Y3 In3 Ir2 Rh1 | Y3 In3 Ir2 Rh1 | P-62m | 189 | -0.000002 | 2025-12-15 02:43:21 | 1,064 | 3.77577 | 2.64446 | 2.644802 | 1.13131 | 0.000342 | 1.130967 | 1.13131 | -58.318499 | 2.461816 | 4.194183 | 4.194434 | -59.155926 | 0.004062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8319028987458945, 0.0030918845285119, -0.001320336220378], [-0.0064951664838817, 6.493898412205244, -3.750737541847547], [0.002969710343669, 0.0012100694630598, 7.499203813618761]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8994859137046753, 0.0030571724549188334, -0.0014610573197334166], [-0.006613255889346955, 6.576113497152136, -3.7977677704222543], [0.002777638625672153, 0.0008965771874041308, 7.592667020015387]], "pbc": [true, true,... | 3.616811 | 4.194434 | [
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-0.009291... | 6 | 6 | 0.348543 | 0.907082 | 0.311493 | 0.844545 | mattergen | mattergen_base |
mtgn_1305031_Y2Ni1Sb4 | Y2 Ni1 Sb4 | Y2 Ni1 Sb4 | P-4m2 | 115 | 0.003105 | 2025-12-15 00:59:26 | 1,064 | 3.297306 | 3.306077 | 3.410498 | 0.008771 | 0.104421 | 0.113193 | 0.113193 | -40.146814 | 2.602792 | 2.600605 | 2.771281 | -40.302525 | 0.000346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.302313390422515, 0.004037121297057, -0.0013167934428025], [-0.0039138078200734, 4.301994704278808, -0.0023910973950189], [0.0027212053160668, 0.0051958291350244, 9.248114831356922]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341003939144921, 0.00401183226865335, -0.0011639177837148768], [-0.004010882293258637, 4.340915901512495, -0.002303194926234494], [0.0031074457174744734, 0.005490937121978529, 9.353710812097791]], "pbc": [true, true, ... | 2.658226 | 2.771281 | [
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0.04... | 6 | 6 | 0.630031 | 1.68043 | 0.649127 | 1.751044 | mattergen | mattergen_base |
mtgn_3259254_Sc4As2S2 | Sc4 As2 S2 | Sc2 As1 S1 | P4/mmm | 123 | 0.000523 | 2025-12-15 09:52:39 | 1,064 | 2.824327 | 2.798562 | 2.855666 | 0.025765 | 0.057104 | 0.031339 | 0.057104 | -55.561033 | 1.125578 | 1.086808 | 0.611906 | -55.994659 | 0.000121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.842261912917852, 0.0002433545657443, -2.15165283238304], [-0.9683848206472594, 4.74514979328909, -2.149950924234799], [-0.0015924915747577, -0.0044173942606492, 6.477882786114268]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912228881404375, 0.002583624317490213, -2.1918480282071333], [-0.9800745392362137, 4.81429154033696, -2.190086907279452], [-0.015516287008537962, -0.021453390366314346, 6.567647678840553]], "pbc": [true, true, true], ... | 0.941431 | 1.125578 | [
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0.08882695284... | 6 | 6 | 0.216069 | 0.537707 | 0.204466 | 0.554156 | mattergen | mattergen_base |
mtgn_3340234_Ca1Ir2O6 | Ca1 Ir2 O6 | Ca1 Ir2 O6 | P-31m | 162 | -0.000002 | 2025-12-15 01:57:18 | 1,064 | 1.80829 | 1.268573 | 1.26794 | 0.539717 | 0.000633 | 0.54035 | 0.54035 | -60.595443 | 0.278772 | 3.085317 | 3.08457 | -60.892059 | 0.006844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.828220459984554, -0.0009833435345249, -0.0012827319684093], [0.0005020388569069, 4.581504791790344, -2.6527470624269376], [0.000848299896308, 0.0069162123426491, 5.294032854040239]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.846405243736237, -0.00048488947625187833, -0.0015038245082325337], [0.001097068611073597, 4.607166759739741, -2.6673205243828715], [0.0006186514701987021, 0.0071329655263885575, 5.323424055586449]], "pbc": [true, true... | 2.149553 | 3.085317 | [
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0.01485... | 6 | 6 | 0.727578 | 0.041302 | 0.697314 | 0.042027 | mattergen | mattergen_base |
mtgn_2935748_Ca1Fe2O6 | Ca1 Fe2 O6 | Ca1 Fe2 O6 | P-31m | 162 | 0.024881 | 2025-12-15 03:32:50 | 1,064 | 3.250469 | 4.16677 | 4.167107 | 0.916301 | 0.000338 | 0.916639 | 0.916639 | -62.071672 | 0.248487 | 2.140927 | 2.14037 | -54.552692 | 0.00905 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0829551083402515, 0.0014129928030461, -0.0040554730974584], [-0.0038120953531188, 4.222904130555965, -2.4458253886195465], [0.0043270042111263, 0.0064562066093781, 4.879121613604004]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.068270828879378, 0.00034543018579279774, -0.004414863293453832], [-0.00457232720232012, 4.3079184170447915, -2.4957231041146613], [0.004045584329543622, 0.006114998870639441, 4.977849880212272]], "pbc": [true, true, t... | 1.509928 | 2.140927 | [
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mtgn_653241_Mn1Tl2Br6 | Mn1 Tl2 Br6 | Mn1 Tl2 Br6 | P-3m1 | 164 | 0.001316 | 2025-12-15 02:37:36 | 1,064 | 3.048673 | 3.113119 | 3.113895 | 0.064446 | 0.000776 | 0.065223 | 0.065223 | -29.649086 | 0.368652 | 0.607462 | 0.609462 | -30.262554 | 0.052483 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.125275428227055, 0.0035249578760944, 0.0249326143810944], [-0.009297778114, 6.256661116181933, -3.619149698741181], [-3.06691299524e-05, 0.0062248630628825, 7.2263371791836555]], "pbc": [true, true, true], "a": 6.1253... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.756993238919317, 0.0002089944552866285, 0.026677663908351884], [-0.015593543876398608, 6.264560928666534, -3.623579032709153], [0.002541536937457921, 0.006685661607319095, 7.235959619439815]], "pbc": [true, true, true... | 0.528525 | 0.609462 | [
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0.018337... | 6 | 6 | 0.118956 | 0.028166 | 0.12744 | 0.044026 | mattergen | mattergen_base |
mtgn_3396897_Ca2B1Pd5Pt1 | Ca2 B1 Pd5 Pt1 | Ca4 B2 Pd10 Pt2 | I4mm | 107 | -0.000844 | 2025-12-15 02:04:12 | 1,064 | 5.529784 | 5.642523 | 5.751271 | 0.112739 | 0.108749 | 0.221488 | 0.221488 | -48.913124 | 1.097683 | 1.181466 | 1.262982 | -48.784157 | 0.003628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.06957991368471, 0.0008526544248457, -2.934428163081579], [-3.3559189136685177, 4.767028332515396, 0.0362993288758454], [-0.0018815744947102, 0.0055989864121904, 5.830115754796016]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14576468295582, -0.003626856478013755, -2.9819788258399638], [-3.408655249705572, 4.84215230094392, 0.04020605279572774], [-0.0034000994656256203, 0.008717046653155962, 5.922024782678752]], "pbc": [true, true, true], ... | 1.18071 | 1.262982 | [
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0.027631... | 6 | 6 | 0.104556 | 1.526511 | 0.100044 | 1.399412 | mattergen | mattergen_base |
mtgn_665021_Ca1Mg3Tl4 | Ca1 Mg3 Tl4 | Ca2 Mg6 Tl8 | C2/m | 12 | -0.000274 | 2025-12-15 10:28:35 | 1,064 | 2.511852 | 2.423507 | 3.401057 | 0.088344 | 0.97755 | 0.889205 | 0.97755 | -16.362572 | 7.044246 | 7.212357 | 5.435972 | -17.459557 | 0.007286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9557814511044675, -0.0116985878034984, 1.5643635376834395], [2.243032381662732, 4.4197096205118855, 1.5629362451537532], [0.0322166033065233, 0.0231820950903034, 9.303586219209901]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.050786114681746, -0.0001970816630078944, 1.5204790060695024], [2.2965432510405908, 4.499195760899301, 1.5188707208906913], [-0.011670713988712481, -0.004028750712947619, 9.184852730052844]], "pbc": [true, true, true],... | 6.564191 | 7.212357 | [
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mtgn_987059_Mg2Zn1Cd1Te4 | Mg2 Zn1 Cd1 Te4 | Mg2 Zn1 Cd1 Te4 | Pm | 6 | 0.001206 | 2025-12-15 01:20:28 | 1,064 | 3.091344 | 3.033112 | 2.938936 | 0.058232 | 0.094176 | 0.152408 | 0.152408 | -22.660555 | 0.182785 | 0.108948 | 0.082751 | -23.104149 | 0.001504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.499735774723113, 0.0007217883879248, -0.0006896295000081], [-0.001064751337052, 7.374392890511326, -2.6095063993688132], [0.0003979841618198, -0.0066954647541154, 7.8092299323613075]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.561930215145215, 0.00020083344124280874, 0.0005671594767686078], [-0.0026827266748759623, 7.472873023744792, -2.6426807664960874], [0.0026017089053968065, -0.003731389063997392, 7.917134456591311]], "pbc": [true, true... | 0.124828 | 0.182785 | [
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0.039994688... | 1 | 1 | -0.0028 | 0.064527 | 0.023958 | 0.068458 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2940951_Ni5H4 | Ni5 H4 | Ni10 H8 | I4/m | 87 | 0.000244 | 2025-12-15 08:58:47 | 1,064 | 3.055108 | 3.620942 | 3.36043 | 0.565834 | 0.260512 | 0.305323 | 0.565834 | -41.092775 | 5.142683 | 4.553276 | 4.668554 | -42.70631 | 0.003396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3134617939344477, -0.0041697488675595, 1.513091873606931], [1.6542254452135898, 4.061055553471427, 0.7541133496577604], [-0.0209488311869124, -0.0026696305141232, 4.451595185859941]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3501104151686945, -0.0006926722562309509, 1.525561324102151], [1.675702929021947, 4.114149385069996, 0.7628443157025652], [-0.029601964923142737, 4.2354800046668334e-05, 4.506720296409033]], "pbc": [true, true, true],... | 4.788171 | 5.142683 | [
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mtgn_1034879_K1Cr2Te4 | K1 Cr2 Te4 | K1 Cr2 Te4 | P2/m | 10 | 0.00033 | 2025-12-15 00:47:30 | 1,064 | 4.107551 | 3.940597 | 3.238569 | 0.166953 | 0.702028 | 0.868981 | 0.868981 | -35.499753 | 0.912016 | 1.068975 | 0.433741 | -35.929565 | 0.022279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.863230673328439, 0.005367452061176, -0.0067617262155709], [-0.0093751226059485, 6.5781851133586775, -0.1364698791158873], [0.0164317292499239, 0.0504449386085025, 8.495841030531436]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0348832988273236, 0.004766110948131444, -0.007291879109879271], [-0.011067963331749925, 6.791545107639828, -0.11968617065589346], [0.015899469754581095, 0.07447513616923472, 8.489626849019837]], "pbc": [true, true, tr... | 0.80491 | 1.068975 | [
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0.044293... | 6 | 6 | 0.528483 | 0.270901 | 1.026694 | 0.307382 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1317156_Ca2Zn1Mo1N4 | Ca2 Zn1 Mo1 N4 | Ca4 Zn2 Mo2 N8 | I-4 | 82 | 0.004661 | 2025-12-15 02:44:03 | 1,064 | 2.790424 | 2.782582 | 2.778716 | 0.007842 | 0.003866 | 0.011708 | 0.011708 | -54.561011 | 0.016342 | 0.016262 | 0.016213 | -55.081375 | 0.006166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9110705104632375, 0.433166946247257, -2.946333698845172], [-1.0296107784905006, 4.847251125536122, -2.903606849643213], [-0.4581077639532871, -0.6712599745989234, 5.68582659113991]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.98690133529128, 0.6880876317406055, -3.1694688568160605], [-0.8091866461700471, 4.995405954115919, -3.127190937764216], [-0.6420491202047711, -0.9196967440521111, 5.843158673684774]], "pbc": [true, true, true], "a": 5... | 0.016272 | 0.016342 | [
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0.059... | 6 | 6 | 0.474652 | 0.197967 | 0.501756 | 0.194556 | mattergen | mattergen_base |
mtgn_2862476_Rb1Ca1Bi1Cl6 | Rb1 Ca1 Bi1 Cl6 | Rb1 Ca1 Bi1 Cl6 | P312 | 149 | -0.000009 | 2025-12-15 05:48:27 | 1,064 | 1.878967 | 1.878833 | 1.85238 | 0.000133 | 0.026453 | 0.026586 | 0.026586 | -33.258126 | 0.003912 | 0.003912 | 0.003644 | -33.346268 | 0.028286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.193834817523345, 0.0017032524201555, -0.0013529381778774], [-3.599805192203775, 6.224828281132652, 0.0014314029819731], [-0.0031656305775091, 0.0001031469385914, 6.787253958643949]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.222941054304517, -0.0013259221906687091, 0.0007013271982446467], [-3.6169995737624023, 6.254050567769663, -0.002857983473369516], [-0.0011300025610764702, -0.003467862020995924, 7.146092736649731]], "pbc": [true, true... | 0.003823 | 0.003912 | [
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mtgn_3296898_Rb1Tl1Pt1F6 | Rb1 Tl1 Pt1 F6 | Rb1 Tl1 Pt1 F6 | P3m1 | 156 | 0.000266 | 2025-12-15 06:24:38 | 1,064 | 1.849412 | 1.869898 | 1.869978 | 0.020486 | 0.00008 | 0.020566 | 0.020566 | -37.439139 | 0.005056 | 0.004225 | 0.004225 | -37.928642 | 0.016552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.826223728513478, 0.0038742407727094, -0.002356405759556], [-0.0067787876994739, 5.215832561791873, -3.023356888762015], [0.0025681039462239, 0.0097747474945694, 6.028561055706623]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9760002009842745, 0.003963236203441873, -0.0007608258654740332], [-0.007915560310563334, 5.242312508604479, -3.03990014288722], [0.004669878963286499, 0.009636292446236828, 6.061219613600727]], "pbc": [true, true, tru... | 0.004502 | 0.005056 | [
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mtgn_1305347_Cu1As2O6 | Cu1 As2 O6 | Cu1 As2 O6 | P-31m | 162 | -0.000006 | 2025-12-15 04:35:46 | 1,064 | 2.183077 | 2.184926 | 2.162987 | 0.001849 | 0.02194 | 0.02009 | 0.02194 | -51.544028 | 0.257343 | 0.257881 | 0.520299 | -51.929298 | 0.002036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.849370259058268, 0.002761516508935, 0.0029119918390979], [-2.428628574672508, 4.196954347989585, -0.0013460944237032], [0.00262893893231, 0.0049293971013636, 4.495172443627391]], "pbc": [true, true, true], "a": 4.8493... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.876350350834444, 0.002543534444226402, 0.0029789613578268346], [-2.4423427934207895, 4.219862462086158, -0.0004588577228034287], [0.0026933302298042887, 0.005944127241290064, 4.514382760873406]], "pbc": [true, true, t... | 0.345174 | 0.520299 | [
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mtgn_3154454_Sc2Al1Ga1Rh4 | Sc2 Al1 Ga1 Rh4 | Sc6 Al3 Ga3 Rh12 | R-3m | 166 | -0.000005 | 2025-12-15 10:03:30 | 1,064 | 6.005766 | 6.262206 | 6.399675 | 0.256441 | 0.137468 | 0.393909 | 0.393909 | -56.371748 | 3.70643 | 3.663773 | 3.451222 | -57.151936 | 0.001349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.155612675150316, -0.0028645231503457, 1.2489241471083103], [1.8873801397438854, 3.702238210059412, 1.2490456772996361], [-0.0058016615502191, -0.0031187400058467, 7.524672990294066]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.226995467220141, -0.0004694980509630576, 1.273398671533075], [1.9220701984618125, 3.7649826005454874, 1.2732133614680725], [0.0012389213344507133, 0.0005709650154095327, 7.648377129222875]], "pbc": [true, true, true],... | 3.607142 | 3.70643 | [
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0.029321951... | 6 | 6 | 0.298264 | 0.244131 | 0.243331 | 0.230257 | mattergen | mattergen_base |
mtgn_3530646_Ti6Cr1Te2 | Ti6 Cr1 Te2 | Ti6 Cr1 Te2 | P-62m | 189 | 0.003186 | 2025-12-15 03:26:26 | 1,064 | 5.151043 | 5.224868 | 5.225919 | 0.073825 | 0.001051 | 0.074876 | 0.074876 | -65.062191 | 3.129017 | 3.160625 | 3.160401 | -66.115723 | 0.009233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3634036645305687, -0.0002821439152671, -9.66960030267e-05], [4.5667804006e-06, 6.271905675612512, -3.6107150984629053], [0.0001900519105197, -0.0072614943767817, 7.237417152533874]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.482668709469715, -0.00017402756020081214, -9.951780536450229e-05], [0.00021656890596591263, 6.336977214699957, -3.6492430074421405], [0.00019117709885694818, -0.008189293225073183, 7.313162787204227]], "pbc": [true, t... | 3.150014 | 3.160625 | [
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-0.0598060... | 6 | 6 | 0.316498 | 1.646425 | 0.296126 | 1.614325 | mattergen | mattergen_base |
mtgn_585954_Li2Te6 | Li2 Te6 | Li2 Te6 | Pmmn | 59 | 0.005268 | 2025-12-15 04:10:49 | 1,064 | 7.126938 | 3.117018 | 5.576108 | 4.009921 | 2.459091 | 1.55083 | 4.009921 | -24.923653 | 1.507134 | 0.875099 | 1.35469 | -25.092377 | 0.034648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.312435673606651, -0.0063950095328285, 0.0060090320923642], [0.0079005647992135, 6.314891582753847, 0.0004980557440663], [-0.0101976493528005, -0.0050546855410904, 8.391011742204808]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.584600965167534, -0.05560803326673392, 0.005842949084716231], [-0.06559812318457026, 6.169324947486447, -0.0024686326463282827], [-0.011208085956066222, -0.008611617344390886, 8.400390639892532]], "pbc": [true, true, ... | 1.245641 | 1.507134 | [
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0.09617232... | 1 | 1 | 1.892514 | 2.392284 | 1.925333 | 2.739799 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_981883_Cu2Bi1B1S4 | Cu2 Bi1 B1 S4 | Cu4 Bi2 B2 S8 | I-42m | 121 | null | 2025-12-15 04:25:07 | 1,064 | 3.93277 | 3.823761 | 3.809559 | 0.109009 | 0.014202 | 0.123211 | 0.123211 | -36.633573 | 1.178635 | 1.112857 | 1.100337 | -37.610638 | 0.009854 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.145914353810034, -0.3510221190414008, -2.7113454109673705], [-3.194362903028026, 4.858418874618752, -0.3837129850094575], [-0.234739385076049, 0.3541960799306881, 5.812032772544177]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.163150354596922, -0.2954661030142283, -2.6795045421587336], [-3.189930471088886, 4.851406513788478, -0.4491269633089624], [-0.19899350157025744, 0.2987948873837229, 5.813025728408124]], "pbc": [true, true, true], "a":... | 1.13061 | 1.178635 | [
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0.0024... | 6 | 6 | 0.171656 | 0.174217 | 0.177378 | 0.178022 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_581784_Li2Ge2Mo2N2 | Li2 Ge2 Mo2 N2 | Li2 Ge2 Mo2 N2 | P6_3mc | 186 | 0.00138 | 2025-12-15 10:43:35 | 1,064 | 4.296963 | 4.27025 | 3.168703 | 0.026714 | 1.101547 | 1.12826 | 1.12826 | -54.389939 | 3.771047 | 3.780692 | 0.84189 | -54.868881 | 0.010377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9217160451265936, -0.0024583336700173, 0.0023641809395104], [-1.4579871337773487, 2.52996533566553, 0.002094804826821], [-0.0111870077499395, -0.0144382470741793, 13.670031926764944]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.921068115604268, -0.002824342150524425, 0.0022117710092228377], [-1.4579807086113394, 2.531222945739581, 0.002724024107565471], [-0.011897441827215258, -0.011464845784505604, 13.675945937087935]], "pbc": [true, true, ... | 2.797876 | 3.780692 | [
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0.13896... | 6 | 6 | 1.148032 | 0.754096 | 1.154175 | 0.736145 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3275927_Ag2H2S1I2 | Ag2 H2 S1 I2 | Ag2 H2 S1 I2 | P1 | 1 | 0 | 2025-12-15 01:20:27 | 1,064 | 2.326588 | 2.395928 | 2.355551 | 0.069341 | 0.040378 | 0.028963 | 0.069341 | -20.769913 | 0.010466 | 0.013147 | 0.01091 | -21.158752 | 0.082366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1006975243162085, 7.19671907929e-05, -1.2194757423033586], [-0.4513434922929249, 4.314689557707371, -1.4265086946792156], [-0.1581944362197713, 0.3373407082052431, 7.8344228734170525]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.115065767196073, 0.0425732387488972, -1.3078003920467474], [-0.4151486326142282, 4.540122146057245, -1.540411490334666], [-0.18721562374231274, 0.28705453646631873, 8.2683741320355]], "pbc": [true, true, true], "a": 5... | 0.011508 | 0.013147 | [
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0.034... | 6 | 6 | 0.121901 | 0.112741 | 0.120364 | 0.120212 | mattergen | mattergen_base |
mtgn_3437443_Ru1Pt1Pb1O6 | Ru1 Pt1 Pb1 O6 | Ru1 Pt1 Pb1 O6 | P312 | 149 | 0.001306 | 2025-12-15 00:38:27 | 1,064 | 4.218214 | 4.217981 | 2.874523 | 0.000233 | 1.343457 | 1.343691 | 1.343691 | -56.257677 | 2.509249 | 2.509056 | 1.823728 | -56.077354 | 0.010121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.294298936562683, 0.0004402113891283, 0.0026754153268343], [-2.6479664750666045, 4.5848614256253635, 0.0017799375671572], [-0.0021517401397374, -0.0042698285875252, 4.968999622512796]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.332141838957066, 0.0003168873331405674, 0.0023861357342772754], [-2.667003545794857, 4.617049295294321, 0.002204504227428162], [-0.002449794648871176, -0.004007564599494128, 4.987614827405069]], "pbc": [true, true, tr... | 2.280678 | 2.509249 | [
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-0.0004590... | 6 | 6 | 0.323038 | 0.081225 | 0.310218 | 0.071049 | mattergen | mattergen_base |
mtgn_3246183_Mg2Zn1P1N4 | Mg2 Zn1 P1 N4 | Mg4 Zn2 P2 N8 | I-4 | 82 | null | 2025-12-15 02:33:49 | 1,064 | 1.57308 | 1.589482 | 1.700243 | 0.016402 | 0.110762 | 0.127164 | 0.127164 | -47.18268 | 1.308961 | 1.401589 | 1.608299 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.133152552433101, 0.001028264385622, -1.935644135713073], [-0.9049905765824793, 4.035986238654152, -1.931107608831643], [0.0131826163954525, 0.009417017715468, 5.408247585982707]], "pbc": [true, true, true], "a": 4.563... | null | 1.439617 | 1.608299 | null | [
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-0.01... | null | 6 | null | null | -0.051623 | -0.029175 | mattergen | mattergen_base |
mtgn_2944732_Rb1Y2Tl1S4 | Rb1 Y2 Tl1 S4 | Rb1 Y2 Tl1 S4 | P2/m | 10 | null | 2025-12-15 08:09:40 | 1,064 | 2.623465 | 2.62377 | 2.639787 | 0.000305 | 0.016017 | 0.016322 | 0.016322 | -46.095698 | 0.012922 | 0.013016 | 0.013278 | -46.213936 | 0.001134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019924170161376, -0.0011325944740272, -0.0002741487680229], [0.0016983694463351, 6.670831620623339, -2.037429818422957], [0.0020702686710635, -0.0025095023768458, 7.916446765930087]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.062773741106359, -0.0011006129452121542, -0.0007609816420841292], [0.002031116563378556, 6.728486451662184, -2.0579844121968938], [0.0011317719517820919, -0.01265012607140632, 7.9631839353861995]], "pbc": [true, true,... | 0.013072 | 0.013278 | [
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0.0262965... | 6 | 6 | 0.100193 | 0.01886 | 0.106174 | 0.014579 | mattergen | mattergen_base |
mtgn_3474474_Mg1Al1Tl1F6 | Mg1 Al1 Tl1 F6 | Mg1 Al1 Tl1 F6 | P312 | 149 | 0.002843 | 2025-12-15 01:21:32 | 1,064 | 1.511159 | 1.499267 | 1.499267 | 0.011892 | 0 | 0.011892 | 0.011892 | -47.054645 | 0.001158 | 0.001234 | 0.001234 | -47.491146 | 0.00206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.08207270388258, -0.0008103469731464, -0.0013451116777342], [0.0018910508227371, 4.484428470563773, -2.5878527725671616], [-0.0018347134989102, -0.0021585511432392, 5.178797978395722]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.106548129549365, -0.0010137015011811021, -0.002283574338636828], [0.002147189584933362, 4.516221085689775, -2.6068923103518284], [-0.0026298070474269995, -0.0023382264797397567, 5.21661447717214]], "pbc": [true, true,... | 0.001209 | 0.001234 | [
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-0.080892... | 0 | 0 | 0.116987 | -0.029069 | 0.113316 | -0.015643 | mattergen | mattergen_base |
mtgn_1381371_Ga1Ag2F5 | Ga1 Ag2 F5 | Ga2 Ag4 F10 | Immm | 71 | 0.000004 | 2025-12-15 08:50:54 | 1,064 | 1.747382 | 1.766308 | 1.799954 | 0.018927 | 0.033645 | 0.052572 | 0.052572 | -32.183915 | 0.006524 | 0.006737 | 0.005722 | -32.776707 | 0.008408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7039217283749792, 0.0035070556344187, -1.2360088014489707], [-0.8618448039756289, 4.9431779123702, -2.5717308761780036], [-0.0110189805747439, -0.0210801675967927, 6.135144372451953]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.722058912057958, 0.0027300331144461004, -1.241253199412289], [-0.8724688882909665, 4.996729054523403, -2.598566669492567], [0.00782046051684777, -0.008296611546572113, 6.217807751656935]], "pbc": [true, true, true], "... | 0.006328 | 0.006737 | [
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-0.080040... | 6 | 6 | 0.095867 | 0.079341 | 0.090787 | 0.083681 | mattergen | mattergen_base |
mtgn_3388301_Ag3P1O4 | Ag3 P1 O4 | Ag6 P2 O8 | I-42m | 121 | 0.003204 | 2025-12-15 01:34:39 | 1,064 | 2.253789 | 2.253603 | 2.247246 | 0.000186 | 0.006357 | 0.006543 | 0.006543 | -41.763725 | 0.129471 | 0.126198 | 0.146335 | -42.117611 | 0.002371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.479636698529052, -0.0014847280418078, -2.005943169021866], [-0.8984252461715116, 4.388878785881027, -2.017352167039236], [-0.0135696954744475, -0.0092233532213138, 5.973835545550785]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5101912322030255, -0.0007871818581699772, -2.0190423779181264], [-0.90437505585149, 4.418866603139218, -2.031676303659434], [-0.00463284175117047, 0.00026225215988853463, 6.0330049921539555]], "pbc": [true, true, true... | 0.134001 | 0.146335 | [
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-0.0... | 0 | 0 | 0.14933 | 0.076845 | 0.13228 | 0.091727 | mattergen | mattergen_base |
mtgn_3430921_Ba1V1Co1F6 | Ba1 V1 Co1 F6 | Ba1 V1 Co1 F6 | P312 | 149 | null | 2025-12-15 05:48:23 | 1,064 | 1.427511 | 1.492151 | 1.611095 | 0.06464 | 0.118944 | 0.183584 | 0.183584 | -53.034064 | 0.077372 | 0.074255 | 0.005214 | -51.568565 | 0.027803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.404670551409645, 0.0121454764245276, 0.0009084585878101], [-2.6911626222843608, 4.711151619691334, 0.0019575202185362], [0.0001924888570889, 1.77062351887e-05, 5.696207036939411]], "pbc": [true, true, true], "a": 5.40... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.545971947888402, -0.0010227154952670698, 0.0005918906175739902], [-2.773164790850081, 4.802897461729804, 0.0021284323895107947], [0.00021660752412323164, -0.00023913172425529117, 5.66400484624622]], "pbc": [true, true... | 0.052281 | 0.077372 | [
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-0.11153... | 6 | 6 | 0.079491 | 0.026756 | 0.111731 | 0.030099 | mattergen | mattergen_base |
mtgn_3387685_Rb1Zn4As2P1 | Rb1 Zn4 As2 P1 | Rb1 Zn4 As2 P1 | P4/mmm | 123 | -0.000005 | 2025-12-15 06:37:28 | 1,064 | 3.428655 | 3.428553 | 3.497245 | 0.000102 | 0.068692 | 0.06859 | 0.068692 | -22.482138 | 0.049757 | 0.049744 | 0.041518 | -23.092323 | 0.010894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097129793581473, 0.0056337020577867, -0.0025921708954681], [-0.0052457677841428, 4.096958125521582, -0.0019228668629473], [0.0062595219550131, 0.0043854801477485, 10.247943667189016]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.183202241957982, 0.00340274162901454, -0.002723614436142486], [-0.007708904884843888, 4.185566321662401, -0.0024442871688256456], [0.006091222822516598, 0.003167266248013316, 10.279247065404078]], "pbc": [true, true, ... | 0.047007 | 0.049757 | [
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0.014... | 6 | 6 | 0.373464 | 0.245959 | 0.391055 | 0.252204 | mattergen | mattergen_base |
mtgn_802218_Re2Ir7 | Re2 Ir7 | Re8 Ir28 | Fmmm | 69 | 0.00041 | 2025-12-15 03:45:32 | 1,064 | 5.065276 | 4.515385 | 6.14823 | 0.549891 | 1.632845 | 1.082954 | 1.632845 | -87.880155 | 6.867286 | 6.563992 | 6.7554 | -87.950844 | 0.003223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6479532733725932, -0.0015887341640967, 1.219652369247291], [1.8243091235036617, 5.760397028066858, 0.6079352828494589], [-0.002955586994993, -0.003843741962366, 6.066927375308069]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.684996027979983, -0.0007169070214203513, 1.232966195527971], [1.8434779338337544, 5.8248506329666565, 0.6168573660843587], [-0.006338206631104723, -0.0014719431477819057, 6.1431948931857185]], "pbc": [true, true, true... | 6.728893 | 6.867286 | [
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mtgn_3600828_Li1Mg6Sc1 | Li1 Mg6 Sc1 | Li1 Mg6 Sc1 | P-6m2 | 187 | -0.000037 | 2025-12-15 06:50:35 | 1,064 | 6.354653 | 2.741811 | 2.74053 | 3.612843 | 0.001281 | 3.614124 | 3.614124 | -17.348178 | 6.630228 | 4.969107 | 4.970845 | -17.839493 | 0.001237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.01196845928585, 0.0013546896982027, -0.0012245590748687], [-0.002030291280398, 5.506178312619408, -3.1801477886462077], [0.0014562522919879, 0.0020216575698042, 6.358741216678911]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.19936942002344, 0.00135753461188147, -0.0015209579542688205], [-0.0019140769871989153, 5.510602516266493, -3.1823383933638656], [0.0011277841472782338, 0.002230583309908381, 6.363480436600966]], "pbc": [true, true, tr... | 5.523393 | 6.630228 | [
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mtgn_3553273_Mn1Tl2Br1Cl5 | Mn1 Tl2 Br1 Cl5 | Mn2 Tl4 Br2 Cl10 | I4mm | 107 | 0.000084 | 2025-12-15 09:40:59 | 1,064 | 2.646668 | 2.703246 | 2.757762 | 0.056578 | 0.054516 | 0.111095 | 0.111095 | -32.656139 | 0.14335 | 0.167743 | 0.190136 | -33.24131 | 0.015953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.24196864575408, 0.0396917236620808, -3.576984565215209], [-4.1595906367981685, 5.860559256024334, -0.060335209898301], [0.0278490666704363, -0.0050049186537023, 7.18761007460826]], "pbc": [true, true, true], "a": 7.19... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.136552538873279, 0.008474390261621284, -3.539568295011663], [-4.099686377628677, 5.774043976635871, -0.027588108852525998], [0.008020058447846633, 0.020326690569879145, 7.078893174049945]], "pbc": [true, true, true], ... | 0.167076 | 0.190136 | [
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mtgn_3542500_Mn1Hg1Ir1O6 | Mn1 Hg1 Ir1 O6 | Mn1 Hg1 Ir1 O6 | P312 | 149 | null | 2025-12-15 07:16:04 | 1,064 | 2.442731 | 1.633049 | 1.652399 | 0.809683 | 0.01935 | 0.790333 | 0.809683 | -54.798588 | 1.491589 | 3.497263 | 3.602127 | -52.997169 | 0.027219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.727040826227324, 0.0012666182960664, -0.0018663429255322], [-0.0016286709562661, 4.4460865119239275, -2.573380643798118], [0.0010790821379387, 0.0043378379699617, 5.137558399818395]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.837130974873524, 8.615451160645646e-06, -0.0020054367396473566], [-0.0028063507564423254, 4.513560568986835, -2.6112958056250077], [0.0009883497785969366, 0.005280964909379772, 5.214768969624361]], "pbc": [true, true,... | 2.86366 | 3.602127 | [
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mtgn_3398621_Li1Mg6Tl1 | Li1 Mg6 Tl1 | Li1 Mg6 Tl1 | P4/mmm | 123 | 0.000701 | 2025-12-15 06:44:41 | 1,064 | 3.406079 | 3.415093 | 2.528527 | 0.009014 | 0.886566 | 0.877552 | 0.886566 | -13.195359 | 8.226395 | 8.252997 | 5.892304 | -13.996328 | 0.000254 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4390922219247555, -0.0003456637347571, 0.0023545252843246], [0.000464556012087, 4.440169972649285, 0.0007458906813839], [-0.0050649141508725, -0.0022206214345668, 8.931203937265604]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4924939962450114, -0.0004189505486799513, 0.002418236911545511], [0.00040089076533113353, 4.492790892985788, 0.0008372118246049505], [-0.005045818715308981, -0.0020785801924315416, 9.021918556304268]], "pbc": [true, t... | 7.457232 | 8.252997 | [
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mtgn_2861162_Ba1Pt1Pb1O6 | Ba1 Pt1 Pb1 O6 | Ba1 Pt1 Pb1 O6 | P312 | 149 | 0.00988 | 2025-12-15 09:57:24 | 1,064 | 1.361279 | 1.361077 | 2.531726 | 0.000202 | 1.170649 | 1.170447 | 1.170649 | -51.193095 | 1.339843 | 1.339638 | 1.048968 | -51.046665 | 0.004844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.57558878609293, 0.0030579349891467, 0.0002102158783045], [-2.7893345395219225, 4.827999979828152, 0.0005554956453777], [0.0004474962960277, -0.0011173819027082, 5.695592397074711]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.615757275777517, 0.0019004431265359453, -0.0002756669447252342], [-2.810450337814472, 4.860704904576996, 0.001080726825474008], [-4.877987893958141e-05, -0.0007956259249543482, 5.7417748653582565]], "pbc": [true, true... | 1.242816 | 1.339843 | [
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mtgn_756309_Li1Mg1Ag6 | Li1 Mg1 Ag6 | Li1 Mg1 Ag6 | P-6m2 | 187 | -0.000065 | 2025-12-15 06:42:16 | 1,064 | 0.839761 | 3.262018 | 3.22107 | 2.422256 | 0.040947 | 2.381309 | 2.422256 | -20.816369 | 5.53824 | 11.673374 | 11.441228 | -21.678677 | 0.003249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.684321552190169, -0.0002469119481927, 0.00102126982576], [-0.0009091964279506, 4.975265334883697, -2.8715390406168804], [-0.0004371410624299, -0.0008501030013355, 5.740307053885547]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.774238790330391, 0.00023254153647405312, 0.0010654008689444864], [-0.0004268570847372714, 5.075278771457658, -2.93001817120875], [-0.00041738894387560775, 1.0418133712067217e-05, 5.858729619172329]], "pbc": [true, tru... | 9.550947 | 11.673374 | [
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mtgn_3067274_Ba2Li1Ga2Sb4 | Ba2 Li1 Ga2 Sb4 | Ba4 Li2 Ga4 Sb8 | C2/m | 12 | 0.004505 | 2025-12-15 05:54:25 | 1,064 | 4.183938 | 3.807066 | 4.508324 | 0.376872 | 0.701258 | 0.324386 | 0.701258 | -33.653724 | 1.759897 | 0.85671 | 0.821026 | -33.671108 | 0.063214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5665552697222545, 0.0021950352846896, -1.3949518650583608], [-0.7241537748171536, 6.425247943275199, -2.348034603679636], [0.2136693629223364, 0.0940759081781499, 8.85121336424395]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.576970730742146, 0.003507854638383181, -1.4005732700691764], [-0.7186250947594139, 6.737694504029774, -2.33927348931006], [0.20665403747159966, 0.11075045798610537, 8.862028523395402]], "pbc": [true, true, true], "a":... | 1.145877 | 1.759897 | [
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0.01399586... | 1 | 1 | 0.335173 | 0.670548 | 0.298787 | 0.730487 | mattergen | mattergen_base |
mtgn_3558916_Be1Cu2Sn1S4 | Be1 Cu2 Sn1 S4 | Be2 Cu4 Sn2 S8 | I-4 | 82 | null | 2025-12-15 09:32:42 | 1,064 | 3.565387 | 3.563998 | 3.653618 | 0.001389 | 0.08962 | 0.088231 | 0.08962 | -35.608271 | 0.27997 | 0.274916 | 0.316741 | -36.522923 | 0.001105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.832521546665272, -0.0019474699340724, -2.1811260519096036], [-0.9828119922287628, 4.730007409538255, -2.1833684461475076], [-0.0104677938204117, -0.0085387940680922, 6.421623122198597]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.853856119287094, -0.0005640989388443161, -2.1899534491613575], [-0.9872181789927366, 4.7520229100796065, -2.1953737997532623], [0.004275776298636224, 0.005314818909695873, 6.480371300722425]], "pbc": [true, true, true... | 0.290542 | 0.316741 | [
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0.02677... | 6 | 6 | 0.038527 | 0.176481 | 0.041921 | 0.17989 | mattergen | mattergen_base |
mtgn_3076669_Y4Sn1Sb1Te2 | Y4 Sn1 Sb1 Te2 | Y4 Sn1 Sb1 Te2 | P2/m | 10 | 0.000089 | 2025-12-15 09:48:07 | 1,064 | 4.125326 | 4.064621 | 4.06065 | 0.060705 | 0.003972 | 0.064676 | 0.064676 | -49.562658 | 1.541757 | 0.976856 | 1.09826 | -49.876228 | 0.002722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.358662863440022, -0.0003453589152068, 0.0005082365280926], [0.0009153482314647, 7.132164287128433, -2.511079343145044], [-0.001098329947755, 0.0016676496304336, 7.539970435473302]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408373540535958, -0.0004011876679589806, 0.00026047332273042225], [0.000983968757183719, 7.172747932537454, -2.540265321377285], [-0.001548564833734284, -0.002239281167640867, 7.6164963275332855]], "pbc": [true, true,... | 1.205624 | 1.541757 | [
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0.0389846... | 1 | 1 | 0.186879 | 0.637949 | 0.172263 | 0.683934 | mattergen | mattergen_base |
mtgn_768114_Re1Pb1F6 | Re1 Pb1 F6 | Re4 Pb4 F24 | Fm-3m | 225 | 0.001157 | 2025-12-15 03:50:16 | 1,064 | 1.637011 | 1.636889 | 1.637194 | 0.000122 | 0.000305 | 0.000183 | 0.000305 | -44.395993 | 0.002321 | 0.002321 | 0.002321 | -44.860359 | 0.004829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.395649269122826, -0.0015007311110071, 3.11974889186158], [1.8001385363792248, 5.083534004072564, 3.1197511987401345], [-0.0017002761245561, -0.0019581533885953, 6.233861399589763]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.453998965871568, -0.0008427933050708858, 3.1543155032785792], [1.8205290748900445, 5.137531061203844, 3.1538186545147187], [-0.000454150736990505, -0.0016967901577308298, 6.30074477546144]], "pbc": [true, true, true],... | 0.002321 | 0.002321 | [
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mtgn_3371091_Ti4C3O1 | Ti4 C3 O1 | Ti8 C6 O2 | Cmmm | 65 | 0.000002 | 2025-12-15 09:24:44 | 1,064 | 4.340806 | 3.515068 | 2.627887 | 0.825738 | 0.887181 | 1.712919 | 1.712919 | -73.799424 | 1.424113 | 3.017964 | 3.912249 | -74.609596 | 0.006778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0286947689846757, 3.38318074414e-05, -0.0003313153145367], [-0.0003599323621328, 4.972515806743443, -1.7371190198581583], [0.0006589430949944, 0.0034814441408275, 5.267360608039021]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0542361264687754, 5.8241253679211426e-05, -0.0003720396605634536], [-0.000301092593603986, 5.015354696113987, -1.7479847210645763], [0.000598410008076001, 0.007347518319287695, 5.311290847278001]], "pbc": [true, true,... | 2.784775 | 3.912249 | [
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0.148001... | 6 | 6 | 0.928712 | 1.302805 | 1.031681 | 1.227466 | mattergen | mattergen_base |
mtgn_1285533_Ba1Sc1Tl1F6 | Ba1 Sc1 Tl1 F6 | Ba1 Sc1 Tl1 F6 | P3m1 | 156 | 0.003102 | 2025-12-15 10:12:05 | 1,064 | 1.722209 | 1.754937 | 1.754794 | 0.032728 | 0.000142 | 0.032586 | 0.032728 | -52.331004 | 0.001713 | 0.00188 | 0.001881 | -52.844627 | 0.006706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.608949998201032, 4.070415546e-07, -0.0011676764184467], [-0.0028571863534794, 5.163494732813189, -2.9782956726327026], [0.0007580683626591, -0.0010598710735067, 5.963904287419495]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665227467423747, 0.0013370164084547517, 0.0010746866650351722], [-0.002853155746555257, 5.226361224007805, -3.0156100668924144], [0.0036851803001542744, -0.0033154265637247706, 6.034731714380677]], "pbc": [true, true,... | 0.001825 | 0.001881 | [
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... | 0 | 0 | 0.206631 | 0.013042 | 0.202181 | 0.040099 | mattergen | mattergen_base |
mtgn_719801_Rb3Te1N4 | Rb3 Te1 N4 | Rb6 Te2 N8 | C2/m | 12 | 0.004768 | 2025-12-15 03:28:40 | 1,064 | 1.73714 | 1.79301 | 1.842628 | 0.055871 | 0.049618 | 0.105488 | 0.105488 | -42.45316 | 0.088623 | 0.102398 | 0.088189 | -42.599503 | 0.043029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.960035766657798, 0.0153486613376192, 0.0022645084020189], [-2.9714604337739874, 5.178261895574353, 0.0139216932333164], [0.0024424435966325, -0.1394350766015857, 7.382600626860754]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.078270551097576, 0.003838712689861645, 0.002746476881628785], [-3.0406907199121753, 5.258779712254652, 0.06903497566976803], [0.0031819917807010523, -0.06429508428260187, 7.399239682491297]], "pbc": [true, true, true]... | 0.09307 | 0.102398 | [
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0... | 6 | 6 | 0.549598 | 0.1449 | 0.5557 | 0.152029 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3362828_V1Cu3Te4 | V1 Cu3 Te4 | V4 Cu12 Te16 | Fmm2 | 42 | 0.00928 | 2025-12-15 05:07:01 | 1,064 | 5.182006 | 5.149097 | 5.111922 | 0.032909 | 0.037175 | 0.070084 | 0.070084 | -33.987949 | 1.513005 | 1.568566 | 1.63372 | -35.26907 | 0.028347 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.278875525054378, -0.0700037023160718, -2.2789754221671426], [-1.0439561432917908, 5.177712757190143, -2.273587186802495], [-0.0091726850959929, -0.0190812678485683, 7.086993104610993]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.342660697059223, -0.02689008902094535, -2.3302763398766415], [-1.0127302645560328, 5.249080330650295, -2.32332199856588], [0.04139355307042757, 0.043638979951630824, 7.362375396320237]], "pbc": [true, true, true], "a"... | 1.571764 | 1.63372 | [
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0.024639... | 6 | 6 | 0.574071 | 0.413255 | 0.542678 | 0.496742 | mattergen | mattergen_base |
mtgn_3619018_P3N5 | P3 N5 | P3 N5 | P1 | 1 | null | 2025-12-15 02:21:36 | 1,064 | 2.299208 | 2.248766 | 2.074615 | 0.050441 | 0.174151 | 0.224593 | 0.224593 | -58.481445 | 0.007524 | 0.007093 | 0.005278 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3019563433414, 0.1144606067396084, -1.9459717391756406], [-0.1115884216679084, 5.352173348095633, -0.5199530767248131], [-0.0742572332306681, -0.2130636622802771, 4.568754603461327]], "pbc": [true, true, true], "a": 4... | null | 0.006632 | 0.007524 | null | [
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mtgn_3687006_Ti6Ge1Te2 | Ti6 Ge1 Te2 | Ti6 Ge1 Te2 | P-62m | 189 | 0.001581 | 2025-12-15 03:18:27 | 1,064 | 5.333819 | 4.970213 | 4.970392 | 0.363606 | 0.000179 | 0.363426 | 0.363606 | -61.772464 | 3.845819 | 3.819806 | 3.820262 | -62.947639 | 0.019245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.699153622685274, 0.0008314089109965, 0.0003724019868212], [-0.0010267301300566, 6.062728326378567, -3.500384990770247], [-0.0001610729251498, 0.0005453096994793, 7.00108256281649]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6099092812882425, 0.0007399441460718164, 0.0002271620681927437], [-0.0010623655735241683, 6.245404536727418, -3.60612905783515], [-0.0004483430358463009, 0.00013689015025855486, 7.211844425199156]], "pbc": [true, true... | 3.828629 | 3.845819 | [
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mtgn_3238756_Li2H2F4 | Li2 H2 F4 | Li2 H2 F4 | Pnnm | 58 | 0.00195 | 2025-12-15 10:31:19 | 1,064 | 1.375863 | 1.418873 | 1.457978 | 0.043009 | 0.039105 | 0.082115 | 0.082115 | -36.254789 | 0.000291 | 0.000352 | 0.000412 | -36.653107 | 0.0058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.946235530808708, -0.00058460927866, -0.0005192386509976], [0.0003829027521769, 5.000248925026019, -0.0024497092286794], [0.0011917054704611, 0.0026394972891218, 4.348340176775459]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.016451448072476, -0.00028711669324118735, -0.0008740762408442522], [0.0009167022124977627, 5.084065127059129, -0.005474564169447154], [0.0007007560721116282, 6.75915138573331e-05, 4.377956028000216]], "pbc": [true, tr... | 0.000352 | 0.000412 | [
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-0.0735... | 6 | 6 | 0.199346 | 0.064301 | 0.204658 | 0.074963 | mattergen | mattergen_base |
mtgn_570190_Li1Hg3Te4 | Li1 Hg3 Te4 | Li1 Hg3 Te4 | P-43m | 215 | 0.004536 | 2025-12-15 07:19:33 | 1,064 | 2.854654 | 2.846305 | 2.851041 | 0.008348 | 0.004736 | 0.003613 | 0.008348 | -16.86907 | 0.395407 | 0.400818 | 0.397662 | -17.547918 | 0.013124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.420879922327088, 0.0044293825831781, -0.0006748089164733], [-0.0057876421710627, 6.41403805404868, 0.0043186432346493], [0.0017130649717963, -0.0034181268384279, 6.417882470338576]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.570100129948969, 0.006819561886462255, 0.0012911550525282185], [-0.003635056961164696, 6.562665881431844, 0.006332028224182639], [0.0037312642701193277, -0.0015778661464216444, 6.563382202573345]], "pbc": [true, true,... | 0.397962 | 0.400818 | [
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0.0620882522... | 1 | 1 | 0.445317 | 0.697832 | 0.485143 | 0.89705 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3358542_Ta1Cu3S4 | Ta1 Cu3 S4 | Ta2 Cu6 S8 | I-42m | 121 | 0.010845 | 2025-12-15 07:06:47 | 1,064 | 4.242481 | 4.262327 | 4.40167 | 0.019846 | 0.139343 | 0.159189 | 0.159189 | -43.743207 | 0.371952 | 0.385787 | 0.418091 | -44.937614 | 0.002881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.84444280843792, 0.004718395644349, -2.180439031811553], [-0.9849831181417643, 4.744469624938799, -2.17788849689392], [0.0030549084821254, 0.0027594469246973, 6.484051661663619]], "pbc": [true, true, true], "a": 5.3125... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.876979563820436, 0.004429619283410325, -2.1949969810660694], [-0.9923489088106058, 4.778590830457446, -2.1933943176551254], [0.0094939259631654, 0.009346022016678448, 6.541618510697971]], "pbc": [true, true, true], "a... | 0.391943 | 0.418091 | [
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0.011359... | 6 | 6 | 0.018903 | 0.062271 | 0.025819 | 0.076815 | mattergen | mattergen_base |
mtgn_3581643_Ba2Li1Ir1O5 | Ba2 Li1 Ir1 O5 | Ba2 Li1 Ir1 O5 | P4/mmm | 123 | 0.002516 | 2025-12-15 03:05:01 | 1,064 | 2.342764 | 2.811531 | 2.811531 | 0.468766 | 0.000001 | 0.468767 | 0.468767 | -55.813005 | 0.053334 | 0.115346 | 0.115364 | -56.165581 | 0.003601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.892854752508098, 0.0014905029835817, -0.0028047439039511], [-0.0028564727901768, 5.772304964670082, -0.0074517664996329], [0.0042541348664267, 0.0034397177876769, 5.772306202240501]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9074831072993974, 0.001447027598346715, -0.0029697852787635205], [-0.0029509783585090093, 5.822169095242537, -0.008860945855660657], [0.004061893964264305, 0.002124445374869852, 5.822173837928383]], "pbc": [true, true... | 0.094682 | 0.115364 | [
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mtgn_3310481_Ba2Ir1O5F1 | Ba2 Ir1 O5 F1 | Ba4 Ir2 O10 F2 | I4mm | 107 | 0.006173 | 2025-12-15 02:14:53 | 1,064 | 2.765347 | 2.685916 | 2.626357 | 0.079431 | 0.059559 | 0.13899 | 0.13899 | -55.920235 | 0.189054 | 0.17817 | 0.169265 | -56.328918 | 0.007645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.119702600553386, -0.0146349116173246, -2.805950554796758], [-1.711936806419441, 4.826695064449638, -2.801304916068116], [-0.0362895636576464, -0.0556933944017776, 5.833540975788483]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.161052523015332, -0.01341374093212848, -2.829164570032912], [-1.7246778226083175, 4.866205972521558, -2.8248040194569968], [-0.02925603526259443, -0.04620833488566843, 5.895145721144501]], "pbc": [true, true, true], "... | 0.17883 | 0.189054 | [
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mtgn_673387_Ta2I6 | Ta2 I6 | Ta2 I6 | P6_3/mcm | 193 | 0.001286 | 2025-12-15 06:27:27 | 1,064 | 1.186201 | 2.636399 | 2.63596 | 1.450198 | 0.000439 | 1.44976 | 1.450198 | -35.295947 | 1.054122 | 0.109999 | 0.110396 | -36.310265 | 0.065813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.999095776324661, -0.001083738735317, -8.28410669199e-05], [-0.0038327342886724, 6.387395179790143, -3.682573041125932], [0.0016507108548972, 0.0040314766540268, 7.37013531954811]], "pbc": [true, true, true], "a": 5.99... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1538955806904045, 0.0009803481472339622, 0.00025274288266364646], [-0.0019516034169903434, 7.025308251604113, -4.049466134897949], [0.002031011965289345, 0.004996789692607959, 8.105403248424544]], "pbc": [true, true, ... | 0.424839 | 1.054122 | [
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0.139731834862... | 6 | 6 | 0.219569 | 0.462032 | 0.270197 | 1.069187 | mattergen | mattergen_base |
mtgn_3700893_Mg3Cd1Pd4 | Mg3 Cd1 Pd4 | Mg9 Cd3 Pd12 | R-3m | 166 | 0.000283 | 2025-12-15 02:42:02 | 1,064 | 1.420279 | 1.416877 | 2.16412 | 0.003402 | 0.747243 | 0.743841 | 0.747243 | -31.242042 | 5.052494 | 5.461377 | 2.390463 | -31.586491 | 0.00307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287882501495008, -0.0313574787307851, 1.2342014684689095], [1.9280056009803552, 3.8285104437868958, 1.233512567484433], [-0.0802923602075156, -0.0470662333866416, 7.722440434107471]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.352331756607126, -0.0009191279764850888, 1.313392547300076], [1.984776974047941, 3.8744165540129827, 1.312086953042842], [0.014387589892103661, 0.009361061431764359, 7.879433173764449]], "pbc": [true, true, true], "a"... | 4.301445 | 5.461377 | [
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-0.02908... | 6 | 6 | 0.209923 | 0.585153 | 0.205588 | 0.518652 | mattergen | mattergen_base |
mtgn_3051770_Ga1Ag1Hg2Te4 | Ga1 Ag1 Hg2 Te4 | Ga2 Ag2 Hg4 Te8 | I-4 | 82 | -0.000449 | 2025-12-15 09:08:38 | 1,064 | 4.516192 | 4.471316 | 4.670207 | 0.044877 | 0.198892 | 0.154015 | 0.198892 | -20.264924 | 1.249437 | 1.238573 | 1.108077 | -20.819403 | 0.003528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.827844606443141, 0.0045578885348713, -2.611758384565099], [-1.1729160068175422, 5.705990105362755, -2.613478428845678], [0.0092088749403945, 0.0162332782124506, 7.832962363695268]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9262399450080965, 0.0014026686580888216, -2.6555558790623213], [-1.1946647324336095, 5.802171838713136, -2.654584858011616], [0.01466254345248973, 0.026759447983050987, 7.97617698715542]], "pbc": [true, true, true], "... | 1.198696 | 1.249437 | [
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0.0589459011032... | 1 | 1 | 0.264551 | 0.491677 | 0.286577 | 0.60774 | mattergen | mattergen_base |
mtgn_3561067_Ga1Fe1Ag2O4 | Ga1 Fe1 Ag2 O4 | Ga2 Fe2 Ag4 O8 | I-4 | 82 | null | 2025-12-15 10:20:33 | 1,064 | 2.670522 | 2.506392 | 2.670774 | 0.16413 | 0.164383 | 0.000252 | 0.164383 | -43.990107 | 0.365359 | 0.417612 | 0.365699 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.098688006786534, 0.0018380378929941, -0.0023295824757935], [-2.552104002094278, 4.32102853718119, -2.5520937905917256], [0.0028370685416983, 0.0025596999877519, 5.097060588766233]], "pbc": [true, true, true], "a": 5.0... | null | 0.38289 | 0.417612 | null | [
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-0.... | null | 6 | null | null | 0.265893 | 0.176708 | mattergen | mattergen_base |
mtgn_816612_Na2Hf1F6 | Na2 Hf1 F6 | Na4 Hf2 F12 | Cm | 8 | 0.005085 | 2025-12-15 09:25:34 | 1,064 | 1.441701 | 1.437707 | 1.444888 | 0.003994 | 0.007181 | 0.003187 | 0.007181 | -54.078537 | 0.000659 | 0.000626 | 0.000657 | -54.355957 | 0.01704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.319547621355424, -0.003749930409196, -0.6952673193624882], [-2.5888741470299728, 4.638493948364671, -0.7036651614651326], [0.011742809584146, 0.038635426258606, 5.29549457476466]], "pbc": [true, true, true], "a": 5.36... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.472856053569882, 0.0359057684552539, -0.7245933732275417], [-2.6292648768259057, 4.7971789634251065, -0.7369628803363643], [-0.013220728818703778, -0.007779303557490931, 5.316143268077301]], "pbc": [true, true, true],... | 0.000647 | 0.000659 | [
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-0.1149... | 9 | 9 | 0.006535 | 0.011659 | 0.006125 | 0.005644 | mattergen | dft_band_gap |
mtgn_3434326_Li4H4 | Li4 H4 | Li8 H8 | I4/mcm | 140 | 0.004384 | 2025-12-15 10:33:47 | 1,064 | 1.957792 | 1.77874 | 1.813676 | 0.179052 | 0.034936 | 0.144116 | 0.179052 | -24.052099 | 0.006998 | 0.003851 | 0.004494 | -24.135777 | 0.002284 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6341379134241008, -0.0046402814866824, 1.5685771490481122], [1.8109701339704634, 4.507910853030322, 0.8116370119892441], [0.029710228496167, 9.60854762482e-05, 4.9252257507770425]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6930921576338123, -0.0054937648573864205, 1.5937481060199632], [1.8398162123081145, 4.59488296077451, 0.8236934815380319], [0.024362421625656164, -0.001051325899759845, 5.017762858072721]], "pbc": [true, true, true], ... | 0.005114 | 0.006998 | [
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-0.06590749... | 6 | 6 | 0.204672 | 0.768435 | 0.195083 | 0.74568 | mattergen | mattergen_base |
mtgn_3073454_Mg1Zn2Ag5 | Mg1 Zn2 Ag5 | Mg2 Zn4 Ag10 | I4/mmm | 139 | -0.00043 | 2025-12-15 05:12:24 | 1,064 | 1.644743 | 1.667137 | 3.274326 | 0.022394 | 1.60719 | 1.629584 | 1.629584 | -18.183137 | 4.237532 | 4.344335 | 7.077486 | -19.114555 | 0.008096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9677827302047177, -0.0090998867483984, -1.0071775434010923], [-0.2511082636358145, 3.959489313910176, -1.0052720044480887], [0.0041310713122801, 0.0017740759572752, 8.384882342275956]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.047470002865158, -0.004790605628002518, -1.023525915197959], [-0.25170815291142334, 4.040788845105553, -1.0217607897418384], [-0.01250280598416761, -0.01628762642179891, 8.45541010061818]], "pbc": [true, true, true], ... | 5.219784 | 7.077486 | [
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mtgn_3386616_Ba2Ir1O6 | Ba2 Ir1 O6 | Ba2 Ir1 O6 | P-3m1 | 164 | 0.001863 | 2025-12-15 03:45:36 | 1,064 | 2.903342 | 3.76104 | 3.761875 | 0.857698 | 0.000835 | 0.858533 | 0.858533 | -56.802317 | 2.212984 | 1.096824 | 1.096953 | -56.854061 | 0.015394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.537476557824507, 0.0008379840767171, -0.0003666672950035], [-0.0013205784947095, 4.975462275546267, -2.8757653134029035], [-0.0009189866178339, 0.0025741883431377, 5.746498760109058]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.700683218005689, 0.0008596373916376954, 0.0017491723712484439], [-0.002686391808067676, 4.983263553014914, -2.880012416898652], [0.0017217491885192706, 0.003738309646641034, 5.756990852682952]], "pbc": [true, true, tr... | 1.46892 | 2.212984 | [
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mtgn_2942346_Ga2F6 | Ga2 F6 | Ga2 F6 | P4/mbm | 127 | 0.001674 | 2025-12-15 10:17:25 | 1,064 | 1.488456 | 1.494758 | 1.494858 | 0.006302 | 0.0001 | 0.006402 | 0.006402 | -37.712323 | 0.00084 | 0.00087 | 0.00087 | -38.105724 | 0.013897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.825814655207514, 0.0006271587153847, -0.0020130543369281], [-5.52959658833e-05, 5.264566736766607, -0.0014235501303706], [0.0029321727016985, 0.0024839303778375, 5.266740375398763]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.823964593429617, 0.00018187669192122862, -0.0026604354645523936], [-0.0006771081214503114, 5.286570481440453, -0.0019907799285082657], [0.0020436620616974184, 0.001932665267586486, 5.288905034883471]], "pbc": [true, t... | 0.00086 | 0.00087 | [
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mtgn_663158_Cu1N2O6 | Cu1 N2 O6 | Cu1 N2 O6 | P-1 | 2 | 0.003927 | 2025-12-15 01:46:14 | 1,064 | 1.879129 | 1.830756 | 2.193454 | 0.048372 | 0.362698 | 0.314326 | 0.362698 | -52.775217 | 0.018014 | 0.008275 | 0.025348 | -53.185844 | 0.020986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.042722923099026, 0.0302932291576802, -1.8807768360957555], [-0.8200304906892109, 4.647314964047713, -2.465067668745065], [-0.0665801738233274, 0.2131611012502971, 5.698836582957124]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197159754714383, 0.14483422383392136, -1.7035879132972915], [-0.897411067511418, 4.850042720496016, -2.6454768843720737], [0.2559331837070223, 0.22273612644341406, 6.0045027943011]], "pbc": [true, true, true], "a": 5.... | 0.017212 | 0.025348 | [
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-0.125701... | 6 | 6 | 0.293625 | 0.120884 | 0.293625 | 0.138639 | mattergen | mattergen_base |
mtgn_2933103_Mn1In2Cl6 | Mn1 In2 Cl6 | Mn1 In2 Cl6 | P312 | 149 | -0.000673 | 2025-12-15 05:17:51 | 1,064 | 2.002658 | 2.002783 | 2.014186 | 0.000125 | 0.011403 | 0.011528 | 0.011528 | -34.684076 | 0.006292 | 0.006291 | 0.006702 | -35.10746 | 0.013511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.644155510816038, 0.0016665224343936, -0.0023866999288153], [-3.323791942978234, 5.753554138139657, 0.0018237744535222], [0.0013130306500999, -0.0001720188989744, 7.000886534402587]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.667173370935069, 0.0002534016779070444, -0.002043884930146116], [-3.3365351115946082, 5.773113572240848, 0.0020236091609229733], [0.0016955774165087283, 0.0002749771984108192, 7.065931344663]], "pbc": [true, true, tru... | 0.006428 | 0.006702 | [
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-0.049... | 6 | 6 | 0.023181 | 0.039125 | 0.024962 | 0.040851 | mattergen | mattergen_base |
mtgn_3153560_Ba1Na1H6Rh1 | Ba1 Na1 H6 Rh1 | Ba1 Na1 H6 Rh1 | P3m1 | 156 | 0.005042 | 2025-12-15 10:08:46 | 1,064 | 2.183699 | 2.281441 | 2.281529 | 0.097743 | 0.000088 | 0.09783 | 0.09783 | -34.505391 | 0.006297 | 0.008635 | 0.008635 | -34.608089 | 0.011653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.862851140242301, 0.0015289965537464, 0.0013132833898076], [0.0060737910159073, 4.450859604499785, -2.5614886690125545], [-0.0043064101808241, -0.008148390889699, 5.136036210566827]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.968701892309515, 0.003691963014890921, -0.001379388417923445], [0.00958478587758578, 4.5300658043034945, -2.610406046956419], [-0.007267089523484599, -0.009193959530543595, 5.232555103090451]], "pbc": [true, true, tru... | 0.007855 | 0.008635 | [
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mtgn_1288463_K1Bi2Pd4 | K1 Bi2 Pd4 | K2 Bi4 Pd8 | C2/m | 12 | -0.00038 | 2025-12-15 00:58:39 | 1,064 | 3.700369 | 3.342851 | 3.660029 | 0.357518 | 0.317177 | 0.04034 | 0.357518 | -31.649148 | 5.076291 | 3.674827 | 1.784071 | -31.726818 | 0.028008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.047863779937289, 0.012896895405954, -0.0114621058173468], [-2.0418750865664026, 4.3107310308889115, -0.5649831787771223], [-0.0035835513443998, 0.1992194404197039, 9.058959082428009]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.208705235872871, 0.015378313285677342, -0.006787128597925557], [-2.121254777786187, 4.397221252739943, -0.5645059702416287], [0.0062669951199049966, 0.21346257914449238, 9.10076892640677]], "pbc": [true, true, true], ... | 3.51173 | 5.076291 | [
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0.00886... | 6 | 6 | 0.717405 | 0.831272 | 0.782449 | 0.847911 | mattergen | mattergen_base |
mtgn_3677148_Li1Mg2Ga1Te4 | Li1 Mg2 Ga1 Te4 | Li2 Mg4 Ga2 Te8 | I-42m | 121 | null | 2025-12-15 06:20:11 | 1,064 | 2.759664 | 2.762292 | 2.780057 | 0.002627 | 0.017765 | 0.020393 | 0.020393 | -26.320646 | 0.021144 | 0.021341 | 0.022715 | -26.472017 | 0.007518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.791830065723915, -0.0006933151731546, -2.665197885096497], [-1.227532441960632, 5.658463643169883, -2.666316284909744], [0.0077465476375956, 0.0124562495581141, 7.63924251782956]], "pbc": [true, true, true], "a": 6.37... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.856253622017006, -0.0017718562955256463, -2.6942380456635235], [-1.2413784299970907, 5.720658996923625, -2.693511931435873], [0.038135453037390035, 0.05270099211884121, 7.788323207743381]], "pbc": [true, true, true], ... | 0.021733 | 0.022715 | [
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0.045733... | 1 | 1 | 0.089773 | 0.009684 | 0.091201 | 0.014727 | mattergen | mattergen_base |
mtgn_3600392_Sb1Pd6Au1 | Sb1 Pd6 Au1 | Sb2 Pd12 Au2 | C2/m | 12 | 0.000104 | 2025-12-15 06:03:57 | 1,064 | 4.921686 | 4.363876 | 4.833286 | 0.55781 | 0.46941 | 0.088401 | 0.55781 | -40.604859 | 4.016154 | 3.465085 | 4.35235 | -40.473949 | 0.003043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.911428013968322, -0.0068805531520692, 1.1123078628276633], [1.853139085694812, 4.292859777492682, 0.9114839797566334], [-0.0144552945950525, -0.0238135794180312, 7.39585957847092]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9518315948294056, -0.003461629409605574, 1.1309828089894354], [1.8607411799125715, 4.434010386924952, 0.9819169750139247], [-0.0008905883013321106, 0.07528566955080895, 7.472755960682829]], "pbc": [true, true, true], ... | 3.94453 | 4.35235 | [
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0.07394378... | 6 | 6 | 1.081559 | 2.45186 | 1.164618 | 2.439445 | mattergen | mattergen_base |
mtgn_787789_Y3Ga4Au2 | Y3 Ga4 Au2 | Y6 Ga8 Au4 | C2/m | 12 | 0.000025 | 2025-12-15 01:55:08 | 1,064 | 5.173889 | 4.656211 | 5.166931 | 0.517678 | 0.51072 | 0.006959 | 0.517678 | -44.322128 | 3.312798 | 3.531444 | 3.815544 | -45.035107 | 0.016108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.483033464564801, -0.0082627146690029, -0.0057020736545893], [-2.2453174924062136, 4.867134978174874, -2.012835112363958], [-0.0061917030264211, -0.0883817914203057, 8.403896775528214]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.470807821803477, -0.001855418960588217, -0.0011838949776815301], [-2.2339413600866496, 4.987517006246653, -1.9930521651956943], [0.0026662550257941517, 0.01835369073714765, 8.576667860288302]], "pbc": [true, true, tru... | 3.553262 | 3.815544 | [
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-0.00420... | 6 | 6 | 0.372985 | 2.133557 | 0.324392 | 2.130194 | mattergen | mattergen_base |
mtgn_3400955_Li1Re1F6 | Li1 Re1 F6 | Li2 Re2 F12 | C2 | 5 | 0.005091 | 2025-12-15 05:09:03 | 1,064 | 1.654379 | 1.628778 | 1.615003 | 0.025601 | 0.013775 | 0.039376 | 0.039376 | -43.586115 | 0.016411 | 0.020414 | 0.030557 | -44.217579 | 0.022135 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9479411928971215, -0.0351339610918857, -0.9592546102477875], [-2.7259569245152724, 4.1393497181383285, -0.9600370369165768], [0.0310560975253888, 0.0579516107167703, 5.16040052934819]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.041152678059063, 0.0512621609001552, -1.0431375423286842], [-2.7035302280300857, 4.255184739829673, -1.03986522449898], [-0.028603432692870825, -0.04683789159650642, 5.302745750227529]], "pbc": [true, true, true], "a"... | 0.022461 | 0.030557 | [
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mtgn_2949352_Ta1F7 | Ta1 F7 | Ta1 F7 | P1 | 1 | 0.009039 | 2025-12-15 05:44:33 | 1,064 | 1.664484 | 1.509603 | 1.610964 | 0.154881 | 0.101361 | 0.05352 | 0.154881 | -43.172671 | 0.002734 | 0.001292 | 0.002111 | -43.75993 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.169545987537997, 0.1691435421315533, 0.5031091885190471], [-1.1944475870330309, 4.464264648563292, -2.1478137197631946], [0.2737646858359381, 0.2580463713130753, 5.418814429881863]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.498082892671903, 0.1977307496530823, 0.27356179452272855], [-1.1495281327674964, 4.608489716332929, -2.214166888455593], [0.039473403088264886, 0.2109501858846503, 5.595266013254477]], "pbc": [true, true, true], "a": ... | 0.002045 | 0.002734 | [
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mtgn_1284704_P2Pt2Br4 | P2 Pt2 Br4 | P2 Pt2 Br4 | P-1 | 2 | -0.005091 | 2025-12-15 03:09:04 | 1,064 | 3.124727 | 3.042616 | 3.198289 | 0.08211 | 0.155673 | 0.073562 | 0.155673 | -32.875271 | 0.504892 | 0.206188 | 0.129038 | -33.081734 | 0.084774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7914087400938032, -0.2177893264162931, 0.3098291076003962], [-0.4659471565339257, 6.457987451240596, -2.2418492484325254], [0.6723062062085536, -0.5742920035614886, 9.039558487260884]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9456724583971665, -0.20634959673931194, 0.2407050702224553], [-0.429324099701746, 6.4370457430853865, -2.1184063586705872], [0.5158030931887388, -0.22156473994798856, 9.575713473474128]], "pbc": [true, true, true], "a... | 0.280039 | 0.504892 | [
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0.0616960378... | 6 | 6 | 0.102862 | 0.193509 | 0.103006 | 0.202498 | mattergen | mattergen_base |
mtgn_3628534_Rb1V1Cd1F6 | Rb1 V1 Cd1 F6 | Rb1 V1 Cd1 F6 | P312 | 149 | -0.000072 | 2025-12-15 05:20:59 | 1,064 | 1.522762 | 1.456515 | 1.460242 | 0.066247 | 0.003727 | 0.06252 | 0.066247 | -45.133682 | 0.001872 | 0.028905 | 0.028386 | -44.665867 | 0.004783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.775753269708485, -0.0002368075618244, 0.0032722390797133], [0.0014940904562859, 4.972585910710804, -2.8699676595938275], [-0.0034976677618986, -0.0033811096310101, 5.74092337373494]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.911249546203161, -0.0032171404670604483, 0.003414059792015702], [-0.0010949198267250766, 5.0107505953326665, -2.8918868533330646], [-0.0034450364959656356, -0.004442895898888987, 5.782968463523828]], "pbc": [true, tru... | 0.019721 | 0.028905 | [
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mtgn_3321599_Rb1Tl1Os1F6 | Rb1 Tl1 Os1 F6 | Rb2 Tl2 Os2 F12 | Cm | 8 | 0.002965 | 2025-12-15 06:42:54 | 1,064 | 1.758099 | 1.782565 | 1.775856 | 0.024466 | 0.006709 | 0.017757 | 0.024466 | -43.421569 | 0.003498 | 0.006255 | 0.008052 | -44.005024 | 0.019128 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.836126747775872, -0.0040536047485121, -0.0261647711028864], [-0.0146882465210693, 5.171155218708277, -3.0039689030800973], [-0.0145076108421053, 0.0568982235141136, 6.088163792525546]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9012492931112055, 0.007471621469934271, -0.006320974771387444], [-0.014987879133197156, 5.2795026212456015, -3.0556935667297935], [0.009886055245663241, 0.004517579059673533, 6.100015479534052]], "pbc": [true, true, t... | 0.005935 | 0.008052 | [
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mtgn_3519144_Y3In4Ru2 | Y3 In4 Ru2 | Y3 In4 Ru2 | P-6 | 174 | 0.000023 | 2025-12-15 01:51:28 | 1,064 | 3.669797 | 3.543155 | 3.541743 | 0.126641 | 0.001412 | 0.128053 | 0.128053 | -51.754303 | 2.554488 | 2.541407 | 2.551597 | -52.604664 | 0.014049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5916240094949337, 0.0005413743352594, -0.0002818683732236], [-0.0013561435505867, 6.901515779281434, -3.978460279060196], [0.0002773765979213, -0.0043743426732406, 7.963984956507711]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7403945558885625, 0.0005981780648902794, -0.00021649842578842017], [-0.0013794369806209767, 6.903402939322436, -3.9809709216211537], [0.00044325253929512797, -0.004899018579780866, 7.968102444090927]], "pbc": [true, t... | 2.549164 | 2.554488 | [
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mtgn_3507217_Bi1Os1Ru1O6 | Bi1 Os1 Ru1 O6 | Bi2 Os2 Ru2 O12 | C2 | 5 | 0.004495 | 2025-12-15 02:53:03 | 1,064 | 2.765408 | 2.2928 | 2.21612 | 0.472608 | 0.076679 | 0.549288 | 0.549288 | -63.330376 | 2.120302 | 2.013586 | 1.541749 | -63.364861 | 0.008846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9807003371384555, -0.0193417685190629, 0.0511519731809617], [-2.1195321060456958, 4.507338253258136, 0.0631485413437803], [0.0017849635313996, -0.0108806446298749, 5.140300495673071]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.975134625084807, -0.018189434801851024, 0.05809795714088204], [-2.1161282386872946, 4.502553228506082, 0.07066002428074805], [0.00812688727450708, -0.0005093256524792407, 5.228065128172627]], "pbc": [true, true, true]... | 1.891879 | 2.120302 | [
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mtgn_3177708_Ti4Ga1Au1C2 | Ti4 Ga1 Au1 C2 | Ti4 Ga1 Au1 C2 | P-6m2 | 187 | null | 2025-12-15 07:05:22 | 1,064 | 3.014554 | 3.009563 | 4.98962 | 0.004991 | 1.980057 | 1.975065 | 1.980057 | -60.944332 | 4.32233 | 4.308117 | 2.081491 | -62.050579 | 0.008598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0448264227020183, 3.19324224915e-05, -0.0002553385715128], [-1.5220630786916234, 2.637210805273214, -4.99036388713e-05], [0.0005681313289001, 6.6655473044e-05, 13.377793830884583]], "pbc": [true, true, true], "a": 3.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.082810378203129, -3.934188297965292e-05, -0.0002637368608838763], [-1.5411127678124357, 2.6699748523159275, -1.995192955439789e-05], [0.0005575645396076198, 0.00021264405560612922, 13.600465831181808]], "pbc": [true, ... | 3.570646 | 4.32233 | [
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0.0865596463... | 6 | 6 | 0.301667 | 2.658648 | 0.301191 | 2.648182 | mattergen | mattergen_base |
mtgn_604165_Ba2Mg1F6 | Ba2 Mg1 F6 | Ba2 Mg1 F6 | P-3m1 | 164 | 0.004107 | 2025-12-15 03:42:11 | 1,064 | 1.626991 | 1.6241 | 1.624069 | 0.002891 | 0.000031 | 0.002922 | 0.002922 | -49.663725 | 0.000799 | 0.00077 | 0.00077 | -50.195259 | 0.000462 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.523216866960508, -0.0009128818640674, 0.0013886497450266], [0.0021248666889438, 5.030911341026571, -2.9048298383651026], [-0.001185978594081, 0.000337519291644, 5.809828009882382]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.561161600486532, -0.0009842200138987763, 0.0014557126252133631], [0.002034756910575977, 5.0690373650082385, -2.9271609090162376], [-0.001123428041284811, 0.00019045097065992117, 5.8542323223352595]], "pbc": [true, tru... | 0.000779 | 0.000799 | [
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mtgn_2881010_Ru3S6 | Ru3 S6 | Ru6 S12 | Cm | 8 | null | 2025-12-15 01:01:59 | 1,064 | 5.399183 | 5.484765 | 3.796935 | 0.085582 | 1.68783 | 1.602248 | 1.68783 | -55.720737 | 1.59062 | 1.651739 | 0.856862 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5060874432527305, 0.0079908176843065, 1.6568648034076987], [2.748670413554013, 4.98341577194368, 0.8199256195724363], [0.094829501913976, 0.0098108825891488, 6.0399613028754064]], "pbc": [true, true, true], "a": 5.749... | null | 1.366407 | 1.651739 | null | [
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0.0496057136524349,
0.04655760... | null | 6 | null | null | 0.966747 | 0.248981 | mattergen | mattergen_base |
mtgn_3689827_V2Cl6 | V2 Cl6 | V6 Cl18 | R-3 | 148 | 0.000761 | 2025-12-15 07:50:41 | 1,064 | 1.870886 | 1.840272 | 2.063887 | 0.030614 | 0.223615 | 0.193001 | 0.223615 | -38.597225 | 0.115827 | 0.125308 | 0.058579 | -39.175652 | 0.045263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.428275845649128, 9.61786505566e-05, 2.516080559877705], [2.1315882903498493, 4.991548941934531, 2.506958456304232], [0.1575562155373356, 0.1099357715601, 6.785806710153091]], "pbc": [true, true, true], "a": 5.98304605... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.598012594764573, 0.0017746452756913006, 2.596446479383774], [2.1993164194866393, 5.1501809690380025, 2.5880354018035265], [0.019579041640684604, 0.020984962825639025, 7.310749887370519]], "pbc": [true, true, true], "a... | 0.099905 | 0.125308 | [
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-0.001... | 6 | 6 | 0.407256 | -0.026023 | 0.447629 | 0.004315 | mattergen | mattergen_base |
mtgn_786836_Ti6Tl2 | Ti6 Tl2 | Ti6 Tl2 | Pm-3n | 223 | 0.000001 | 2025-12-15 07:38:33 | 1,064 | 4.159691 | 4.159682 | 4.15968 | 0.000009 | 0.000001 | 0.000011 | 0.000011 | -50.849936 | 4.90189 | 4.901577 | 4.9023 | -52.11396 | 0.000329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.145836057306194, -0.0002918500645667, 0.0006687231101832], [0.0020304163956928, 5.145733148187239, -0.0009285449458173], [0.0002313940635486, 0.0012499146872804, 5.146207685823688]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.292074157702277, 0.000834006385564815, 0.0011888951734242697], [0.00322209405863779, 5.291178409814237, -0.0006114997974317812], [0.0007394384801653161, 0.00162853307921568, 5.292539446257518]], "pbc": [true, true, tr... | 4.901922 | 4.9023 | [
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-0.139... | 6 | 6 | 0.350458 | 2.988275 | 0.320126 | 2.692145 | mattergen | mattergen_base |
mtgn_3270269_Ba1Sr1Cu1Sn1O5 | Ba1 Sr1 Cu1 Sn1 O5 | Ba1 Sr1 Cu1 Sn1 O5 | P4mm | 99 | null | 2025-12-15 07:23:14 | 1,064 | 2.407591 | 2.408757 | 2.294226 | 0.001166 | 0.114532 | 0.113366 | 0.114532 | -53.123693 | 0.296977 | 0.296668 | 0.029509 | -53.728317 | 0.005944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9398149435328826, 0.0003760972295336, -0.0004870179401708], [-0.0004161474844562, 3.938081981148619, 0.0006928761487131], [0.0008845697002989, -0.0010813474834304, 8.77310985847526]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.955036634427759, 0.00039947156525689607, -0.000519591837557367], [-0.0003959348944306657, 3.954018372127731, 0.0005102116350970866], [0.0008265114082122146, -0.0015065343547999758, 8.864907080680638]], "pbc": [true, t... | 0.207718 | 0.296977 | [
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-0.06... | 0 | 0 | -0.00319 | 0.022018 | -0.005289 | 0.020044 | mattergen | mattergen_base |
mtgn_986298_Ga2Te3Cl3 | Ga2 Te3 Cl3 | Ga2 Te3 Cl3 | P1 | 1 | 0.010862 | 2025-12-15 08:59:19 | 1,064 | 2.984329 | 2.782487 | 3.023706 | 0.201841 | 0.241219 | 0.039377 | 0.241219 | -24.846662 | 0.141489 | 0.070261 | 0.227155 | -25.621956 | 0.097496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7897331513142785, 0.0561570589515536, 1.488033875199826], [0.7565861540960439, 5.711653338014134, 1.9465695827998957], [-0.4668340281250164, 0.7838630483768112, 9.255837726349476]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.760079782563799, 0.23053345510647935, 1.3411551796785686], [0.8932274339567221, 6.733491664609521, 1.9738034419197572], [-0.8768459081639266, 0.8382619380540745, 9.682958040069813]], "pbc": [true, true, true], "a": 4.... | 0.146302 | 0.227155 | [
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0.011579... | 6 | 6 | 0.178652 | 0.118351 | 0.269488 | 0.173037 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2949596_Ca1Mg2Cr1N4 | Ca1 Mg2 Cr1 N4 | Ca2 Mg4 Cr2 N8 | I-42m | 121 | 0.006627 | 2025-12-15 08:48:07 | 1,064 | 3.146783 | 3.154989 | 3.189359 | 0.008205 | 0.03437 | 0.042575 | 0.042575 | -53.709236 | 0.140159 | 0.135104 | 0.134196 | -53.999294 | 0.00451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.530893092597866, 0.0009363771345248, -2.520721575479823], [-1.4077381913606306, 4.306713399188157, -2.5206101864575046], [-0.03795332934861, -0.0527900611177941, 5.260031922521558]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.544368658553684, 0.0005299812431384354, -2.528022814346223], [-1.4122409811311385, 4.319821192447313, -2.527779828004148], [-0.023514430007476286, -0.032716478178159036, 5.301427610307165]], "pbc": [true, true, true],... | 0.136486 | 0.140159 | [
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0.01... | 6 | 6 | 0.194863 | 0.027393 | 0.19671 | 0.027795 | mattergen | mattergen_base |
mtgn_595281_Pb1W1F6 | Pb1 W1 F6 | Pb4 W4 F24 | Fm-3m | 225 | 0.009132 | 2025-12-15 03:20:58 | 1,064 | 1.5651 | 1.565322 | 1.564366 | 0.000223 | 0.000956 | 0.000734 | 0.000956 | -46.428746 | 0.015398 | 0.0153 | 0.015533 | -42.999516 | 0.002008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4070602365992775, 0.0020996826410174, 3.127036119353009], [1.8048013617037204, 5.099941773840435, 3.124704080166049], [-0.0013010990300352, 0.0027908929539093, 6.250401577149814]], "pbc": [true, true, true], "a": 6.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.496833205823918, 0.0019894189573058272, 3.1794170126555645], [1.83495177933533, 5.184260509036622, 3.1764890445063774], [-0.0007827006565028434, 0.0025360228222552094, 6.354168319387065]], "pbc": [true, true, true], "... | 0.015411 | 0.015533 | [
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-0.1009412... | 0 | 0 | 0.379457 | 0.188978 | 0.376083 | 0.17746 | mattergen | mattergen_base |
mtgn_3454847_Y3In3Ni1Au2 | Y3 In3 Ni1 Au2 | Y3 In3 Ni1 Au2 | P-62m | 189 | -0.000011 | 2025-12-15 03:09:53 | 1,064 | 5.797045 | 4.718524 | 4.718886 | 1.078521 | 0.000362 | 1.078159 | 1.078521 | -45.30667 | 2.335837 | 3.101139 | 3.099143 | -46.231613 | 0.006899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6789111397749514, -0.0065557284093125, 0.003877501017392], [0.0170840652314323, 6.721502333248857, -3.8727026158469395], [-0.0090679504313301, -0.0064057018771075, 7.7580319336482795]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.886233357624137, -0.0071023958730844225, 0.004334765314687424], [0.016505440459491358, 6.694852443961284, -3.8572699644521924], [-0.008692934305898804, -0.006607550181847643, 7.726721697822099]], "pbc": [true, true, t... | 2.845373 | 3.101139 | [
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0.01368263851... | 6 | 6 | 0.255871 | 1.775178 | 0.253699 | 1.721934 | mattergen | mattergen_base |
mtgn_3335739_Cs1Sr1Co1F6 | Cs1 Sr1 Co1 F6 | Cs1 Sr1 Co1 F6 | P312 | 149 | 0.003741 | 2025-12-15 09:53:57 | 1,064 | 1.59457 | 1.607594 | 1.607657 | 0.013024 | 0.000062 | 0.013087 | 0.013087 | -44.835742 | 0.007369 | 0.007744 | 0.007775 | -44.150867 | 0.005106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.210244867490219, -0.0165037836127369, 0.0076409019683588], [0.0185357972785288, 5.058394465104063, -2.9150354106227905], [-0.0071232641377606, -0.0039891858244784, 5.839825776158527]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.236622320580897, -0.015581282179528411, 0.008384658292694778], [0.01916070223629651, 5.1015419331397736, -2.93974264985999], [-0.006518004047753767, -0.004279490414126347, 5.888883553738604]], "pbc": [true, true, true... | 0.00763 | 0.007775 | [
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-... | 6 | 6 | 0.034102 | 0.047677 | 0.033045 | 0.045496 | mattergen | mattergen_base |
mtgn_3138288_Ba1Zn1Cd1F6 | Ba1 Zn1 Cd1 F6 | Ba1 Zn1 Cd1 F6 | P312 | 149 | 0.002318 | 2025-12-15 06:15:01 | 1,064 | 1.543503 | 1.556888 | 1.556985 | 0.013385 | 0.000096 | 0.013482 | 0.013482 | -39.616952 | 0.000939 | 0.000996 | 0.000996 | -40.395679 | 0.001371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.541770066676552, 0.0005915535482383, -0.0021897466394425], [-0.0032651048077269, 4.951102022259145, -2.8632799348891935], [0.001729309790493, 0.0016277876036775, 5.7181123161485745]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.559706031180153, -6.267954290691121e-05, -0.0016401393577619868], [-0.004150449333853002, 4.97030302302181, -2.8750905561938542], [0.002310511896742932, 0.0009285717095953537, 5.7404784911841675]], "pbc": [true, true,... | 0.000977 | 0.000996 | [
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... | 9 | 9 | 0.0044 | -0.005906 | 0.003021 | -0.006167 | mattergen | mattergen_base |
mtgn_3479093_Be1Al1Cu2Te4 | Be1 Al1 Cu2 Te4 | Be2 Al2 Cu4 Te8 | I-4 | 82 | null | 2025-12-15 09:44:53 | 1,064 | 2.149651 | 2.214473 | 2.45162 | 0.064822 | 0.237147 | 0.301968 | 0.301968 | -29.542468 | 0.740608 | 0.738979 | 0.464693 | -30.283178 | 0.002229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.369415599125093, 8.14258700768e-05, -2.409254221292637], [-1.0830813477158758, 5.25619049883066, -2.407284015957129], [0.0009704369188784, -0.0011067794550954, 7.175784488621436]], "pbc": [true, true, true], "a": 5.88... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.425526945248041, 0.00020930417454955428, -2.4370423476582266], [-1.0949277743508696, 5.3154488065866845, -2.43650533201633], [-0.00033269434627942177, -0.004716659421136456, 7.255621522268307]], "pbc": [true, true, tr... | 0.648094 | 0.740608 | [
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0.0481613... | 1 | 1 | 0.151539 | 0.106545 | 0.1533 | 0.115224 | mattergen | mattergen_base |
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