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mtgn_668876_Tl1Pt1F6 | Tl1 Pt1 F6 | Tl3 Pt3 F18 | R-3m | 166 | 0.00399 | 2025-12-01 09:20:25 | 1,064 | 1.713823 | 1.684755 | 1.809376 | 0.029068 | 0.12462 | 0.095552 | 0.12462 | -30.997249 | 0.089391 | 0.085443 | 0.122639 | -31.402729 | 0.002279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0687843344879715, -0.0047225740901706, 2.5984397117996485], [1.877277331526096, 4.707238551500286, 2.603207816534447], [0.0057169587609295, 0.00783515692713, 6.255421451421618]], "pbc": [true, true, true], "a": 5.6960... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0687843344879715, -0.004722574090170649, 2.5984397117996485], [1.877277331526096, 4.707238551500286, 2.603207816534447], [0.0057169587609294725, 0.00783515692712996, 6.255421451421618]], "pbc": [true, true, true], "a"... | 0.099157 | 0.122639 | [
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-0.10472... | 6 | 6 | 0.144464 | 0.248874 | 0.148782 | 0.239672 | mattergen | mattergen_base |
mtgn_667719_V1In1Cl6 | V1 In1 Cl6 | V3 In3 Cl18 | R3 | 146 | -0.000069 | 2025-12-01 09:19:58 | 1,064 | 0.650718 | 0.527352 | 1.693466 | 0.123366 | 1.166114 | 1.042747 | 1.166114 | -31.187789 | 0.6124 | 0.839762 | 0.080161 | -32.327198 | 0.024094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.784190138525364, -0.0082242344724269, 2.7980343729399793], [2.2219059596195514, 5.340120726782168, 2.8018319256518227], [-0.0395061960077724, -0.0293691977110992, 7.472672906909954]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.784190138525364, -0.008224234472426926, 2.7980343729399793], [2.2219059596195514, 5.340120726782168, 2.8018319256518227], [-0.03950619600777238, -0.02936919771109924, 7.472672906909954]], "pbc": [true, true, true], "a... | 0.510774 | 0.839762 | [
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-0.05... | 6 | 6 | 0.166712 | -0.038583 | 0.174515 | -0.031354 | mattergen | mattergen_base |
mtgn_669481_Rb1Te1F6 | Rb1 Te1 F6 | Rb3 Te3 F18 | R-3m | 166 | 0.002011 | 2025-12-01 09:16:44 | 1,064 | 1.580887 | 1.582341 | 1.579527 | 0.001454 | 0.002815 | 0.001361 | 0.002815 | -32.974909 | 0.002024 | 0.002022 | 0.002026 | -33.561073 | 0.000467 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.352825972035487, 0.0335995091521201, -0.6781820326692788], [-0.7725559849346404, 5.290927642418574, -0.6751705390294042], [0.0281900817949288, 0.0339355975686429, 5.3876930900382]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.352825972035487, 0.03359950915212007, -0.6781820326692788], [-0.7725559849346404, 5.290927642418574, -0.6751705390294042], [0.028190081794928788, 0.03393559756864294, 5.3876930900382]], "pbc": [true, true, true], "a":... | 0.002024 | 0.002026 | [
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-0.... | 6 | 6 | 0.056139 | 0.049103 | 0.056966 | 0.048731 | mattergen | mattergen_base |
mtgn_666118_Na1Sr1Tl6 | Na1 Sr1 Tl6 | Na1 Sr1 Tl6 | P4/mmm | 123 | 0.000607 | 2025-12-01 09:33:23 | 1,064 | 5.522207 | 5.561682 | 5.223987 | 0.039475 | 0.337695 | 0.29822 | 0.337695 | -17.530591 | 4.543156 | 4.527417 | 3.967334 | -18.458019 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6069075738599405, 0.0012769930043711, -0.0150117185745651], [-0.0343998594279081, 5.605996716053084, -0.0151826582175999], [0.0225620526933003, 0.0234371673008082, 7.972550623788812]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6069075738599405, 0.0012769930043710755, -0.015011718574565057], [-0.034399859427908075, 5.605996716053084, -0.015182658217599898], [0.022562052693300316, 0.023437167300808172, 7.972550623788812]], "pbc": [true, true,... | 4.345969 | 4.543156 | [
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-0... | 6 | 6 | 0.82846 | 2.58865 | 0.82846 | 2.58865 | mattergen | mattergen_base |
mtgn_645009_Cu1Pt1Cl6 | Cu1 Pt1 Cl6 | Cu1 Pt1 Cl6 | P1 | 1 | -0.003972 | 2025-12-01 10:06:45 | 1,064 | 2.400097 | 2.200736 | 2.416165 | 0.199361 | 0.21543 | 0.016069 | 0.21543 | -24.412498 | 0.590393 | 0.143657 | 0.634394 | -24.935684 | 0.007702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.681427687937362, -0.0507997516412449, 2.2265339517931264], [1.8615553390653117, 6.160237093274776, 2.4197151409539672], [0.6125365306752064, -0.7292825042327498, 6.020278951700127]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.681141706218093, -0.051810413007618544, 2.2308321283156043], [1.863430132141767, 6.165007520331698, 2.416675849142185], [0.617395642107595, -0.7338523341499756, 6.019649843213615]], "pbc": [true, true, true], "a": 6.1... | 0.456148 | 0.634394 | [
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0.0081... | 6 | 6 | 0.630989 | 0.193637 | 0.632881 | 0.193812 | mattergen | mattergen_base |
mtgn_647846_Li1Ca2O2 | Li1 Ca2 O2 | Li2 Ca4 O4 | I4/mmm | 139 | null | 2025-12-01 10:12:34 | 1,064 | 2.095226 | 2.095202 | 2.063152 | 0.000024 | 0.032049 | 0.032073 | 0.032073 | -26.814227 | 0.013053 | 0.013054 | 0.009888 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.316033265457764, -0.0016472496571282, -0.8423892813966217], [-0.21252281315626, 3.308949440504349, -0.8431895717718885], [-0.0142337260681246, -0.0131441185119401, 6.8898558064802975]], "pbc": [true, true, true], "a":... | null | 0.011998 | 0.013054 | null | [
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-0.0066... | null | 0 | null | null | 0.125386 | 0.378349 | mattergen | mattergen_base |
mtgn_639017_Co1Mo1Br6 | Co1 Mo1 Br6 | Co3 Mo3 Br18 | R-3 | 148 | 0.000131 | 2025-12-01 10:27:06 | 1,064 | 2.18426 | 2.185811 | 3.384507 | 0.001552 | 1.198696 | 1.200248 | 1.200248 | -30.737715 | 0.117431 | 0.115632 | 1.96163 | -31.520493 | 0.005862 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.476166827143032, -0.0107546496367049, -1.9663702309003712], [-3.660960743066677, 6.512741652545996, -2.0051491991808805], [-0.0245652265912336, -0.0384745351343438, 5.98774249212521]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.476166827143032, -0.010754649636704871, -1.9663702309003712], [-3.660960743066677, 6.512741652545996, -2.0051491991808805], [-0.024565226591233568, -0.03847453513434381, 5.98774249212521]], "pbc": [true, true, true], ... | 0.731564 | 1.96163 | [
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0.0435... | 6 | 6 | 0.139945 | 0.041858 | 0.148319 | 0.048668 | mattergen | mattergen_base |
mtgn_675180_Ce1Zn1Ga6 | Ce1 Zn1 Ga6 | Ce1 Zn1 Ga6 | P4/mmm | 123 | -0.001215 | 2025-12-01 09:01:16 | 1,064 | 4.423026 | 4.422567 | 6.660934 | 0.000459 | 2.238367 | 2.237908 | 2.238367 | -26.620705 | 6.131277 | 6.119477 | 3.265248 | -27.579014 | 0.002357 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.562073359635721, 6.20859963273e-05, -0.0004205603571989], [-5.52265472184e-05, 4.561346228437552, 0.0031746283824144], [0.0005344663528502, -0.0032667985027522, 7.578089642836244]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.562073359635721, 6.208599632727489e-05, -0.00042056035719887594], [-5.5226547218448244e-05, 4.561346228437552, 0.0031746283824144413], [0.0005344663528501517, -0.003266798502752163, 7.578089642836244]], "pbc": [true, ... | 5.172001 | 6.131277 | [
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-0.02314... | 6 | 6 | 0.612079 | 1.253912 | 0.61289 | 1.248776 | mattergen | mattergen_base |
mtgn_662339_Sn1Bi1Pd6 | Sn1 Bi1 Pd6 | Sn1 Bi1 Pd6 | P4/mmm | 123 | 0.000137 | 2025-12-01 10:00:09 | 1,064 | 5.846384 | 5.846316 | 6.60104 | 0.000067 | 0.754724 | 0.754656 | 0.754724 | -41.992174 | 4.366956 | 4.367117 | 3.775398 | -41.964203 | 0.004262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098722269400191, -0.001733194484692, 0.0027042459154621], [0.0021536504644076, 4.098772479501408, -0.0008357392984955], [-0.0044605895928731, 0.0013450235265978, 8.196826429604108]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098722269400191, -0.001733194484691989, 0.0027042459154620695], [0.00215365046440755, 4.098772479501408, -0.0008357392984954601], [-0.004460589592873148, 0.001345023526597849, 8.196826429604108]], "pbc": [true, true, ... | 4.169824 | 4.367117 | [
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0.05170... | 6 | 6 | 0.742268 | 1.498774 | 0.740374 | 1.496805 | mattergen | mattergen_base |
mtgn_668082_Zn6Cu1Pt1 | Zn6 Cu1 Pt1 | Zn6 Cu1 Pt1 | P4/mmm | 123 | 0.001659 | 2025-12-01 09:18:34 | 1,064 | 5.073041 | 5.078714 | 5.738604 | 0.005673 | 0.65989 | 0.665563 | 0.665563 | -18.09608 | 4.768086 | 4.774457 | 6.199208 | -19.451382 | 0.003955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.815736692355437, -0.0033168824334254, 0.000179025205594], [0.0012347821816684, 3.8159965497245025, -7.81262928559e-05], [-0.001405417084023, -0.0007416631166717, 7.807451337972279]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.815736692355437, -0.0033168824334254307, 0.00017902520559395107], [0.0012347821816684373, 3.8159965497245025, -7.812629285587759e-05], [-0.0014054170840230192, -0.0007416631166716729, 7.807451337972279]], "pbc": [true... | 5.24725 | 6.199208 | [
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mtgn_663380_Tb1Se1 | Tb1 Se1 | Tb4 Se4 | Fm-3m | 225 | 0.000001 | 2025-12-01 10:09:33 | 1,064 | 2.204176 | 2.268445 | 2.456174 | 0.064269 | 0.187728 | 0.251998 | 0.251998 | -18.063812 | 3.429445 | 3.467441 | 3.594453 | -11.650936 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5470881721937144, -0.001356086557998, 2.0481538160586883], [1.1849753810105177, 3.3434803495893193, 2.0493003149072937], [0.0006438150140764, -0.000906729135057, 4.098052081932163]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5470881721937144, -0.001356086557998008, 2.0481538160586883], [1.1849753810105177, 3.3434803495893193, 2.0493003149072937], [0.0006438150140763568, -0.0009067291350569714, 4.098052081932163]], "pbc": [true, true, true... | 3.497113 | 3.594453 | [
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0.0896340... | 6 | 6 | 0.464649 | 1.159382 | 0.464649 | 1.159382 | mattergen | mattergen_base |
mtgn_657654_Tl1Rh1F6 | Tl1 Rh1 F6 | Tl3 Rh3 F18 | R-3 | 148 | -0.000234 | 2025-12-01 09:41:54 | 1,064 | 1.76512 | 1.670746 | 1.762095 | 0.094374 | 0.09135 | 0.003025 | 0.094374 | -33.650685 | 2.407145 | 2.347784 | 2.564504 | -34.262867 | 0.02771 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665926821512797, -0.002564780958944, 2.431537790458328], [1.7121778450192888, 4.343815467719438, 2.4315476663756326], [-0.0167643914463532, -0.0107534439764759, 5.7450368655303325]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665926821512797, -0.0025647809589440453, 2.431537790458328], [1.7121778450192888, 4.343815467719438, 2.4315476663756326], [-0.016764391446353208, -0.010753443976475893, 5.7450368655303325]], "pbc": [true, true, true],... | 2.439811 | 2.564504 | [
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mtgn_660161_Mg6Tl1Ag1 | Mg6 Tl1 Ag1 | Mg6 Tl1 Ag1 | Pmm2 | 25 | 0.001168 | 2025-12-01 10:11:56 | 1,064 | 3.074414 | 4.007616 | 4.877528 | 0.933202 | 0.869912 | 1.803114 | 1.803114 | -14.407219 | 4.421574 | 8.043897 | 4.339422 | -15.234938 | 0.004279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073512155752193, 0.0112262805468853, -0.0115448482504918], [-0.0115812508283066, 5.4594663983433085, -0.0070208761701492], [0.0150583052509162, 0.0079384517868712, 6.283526599642281]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073512155752193, 0.011226280546885348, -0.01154484825049181], [-0.011581250828306617, 5.4594663983433085, -0.007020876170149249], [0.015058305250916176, 0.007938451786871198, 6.283526599642281]], "pbc": [true, true, t... | 5.601631 | 8.043897 | [
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mtgn_642998_Na1Bi1F6 | Na1 Bi1 F6 | Na2 Bi2 F12 | C2/m | 12 | 0.004554 | 2025-12-01 10:31:52 | 1,064 | 1.614626 | 1.620251 | 1.616389 | 0.005625 | 0.003863 | 0.001762 | 0.005625 | -33.131961 | 0.004242 | 0.003857 | 0.003526 | -33.497047 | 0.001791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.22977355868431, -0.025244624518157, -0.5089584795355463], [-2.2464148746167574, 4.723202176770983, -0.552058155668594], [-0.0202300196584978, -0.0257378539605614, 5.5299744951535]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.22977355868431, -0.025244624518157007, -0.5089584795355463], [-2.2464148746167574, 4.723202176770983, -0.552058155668594], [-0.02023001965849782, -0.02573785396056138, 5.5299744951535]], "pbc": [true, true, true], "a"... | 0.003875 | 0.004242 | [
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mtgn_669051_Y1Sc1In6 | Y1 Sc1 In6 | Y1 Sc1 In6 | P4/mmm | 123 | 0.00045 | 2025-12-01 09:25:08 | 1,064 | 5.086477 | 5.079632 | 5.174218 | 0.006844 | 0.094586 | 0.087742 | 0.094586 | -30.906052 | 3.716335 | 3.708782 | 3.997328 | -32.055431 | 0.001493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595371123384176, -0.0001125450939464, -0.000283455557708], [0.0006489563854328, 4.59707815497807, -0.000687616485103], [0.0001062505536816, 0.0002157061088273, 9.18082790397948]], "pbc": [true, true, true], "a": 4.595... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595371123384176, -0.00011254509394640388, -0.00028345555770797437], [0.0006489563854327632, 4.59707815497807, -0.0006876164851030458], [0.00010625055368156907, 0.00021570610882729404, 9.18082790397948]], "pbc": [true,... | 3.807482 | 3.997328 | [
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-0.03408... | 6 | 6 | 0.091548 | 1.160873 | 0.091568 | 1.160358 | mattergen | mattergen_base |
mtgn_599648_Ba6Pd1Pt1 | Ba6 Pd1 Pt1 | Ba6 Pd1 Pt1 | P312 | 149 | 0.000084 | 2025-12-01 13:51:49 | 1,064 | 3.185367 | 3.367255 | 3.366216 | 0.181888 | 0.00104 | 0.180848 | 0.181888 | -26.030984 | 2.145545 | 3.221942 | 3.221942 | -25.924128 | 0.001596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.467977258168596, -3.1303140506e-06, 0.0036814273039185], [0.0012063427371088, 6.855550025959275, -3.9636035399722176], [-0.0021781411023309, 0.0024819286167447, 7.918996660820924]], "pbc": [true, true, true], "a": 7.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.467977258168596, -3.1303140505935794e-06, 0.003681427303918453], [0.0012063427371088167, 6.855550025959275, -3.9636035399722176], [-0.0021781411023308584, 0.0024819286167447273, 7.918996660820924]], "pbc": [true, true... | 2.863143 | 3.221942 | [
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mtgn_4198456_MgMnI4 | Mg1 Mn1 I4 | Mg1 Mn1 I4 | P3m1 | 156 | 0.000164 | 2025-12-08 20:53:51 | 1,064 | 2.691148 | 2.692583 | 2.408051 | 0.001436 | 0.284532 | 0.283096 | 0.284532 | -19.005614 | 1.226856 | 1.228578 | 0.072881 | -21.336163 | 0.045752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.043868528395869, 0.0092892229196468, 0.0007788387853281], [-2.0287403522024725, 3.497585910250363, -0.0097994824410038], [0.0768623860251675, -0.0046499997084534, 13.355972105137715]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.192230843068174, 0.009635157646217671, -0.006227798987424623], [-2.1031460761961513, 3.6262567955800824, -0.0024024207211656872], [0.0264320910096624, 0.019801703862757532, 15.163899819790874]], "pbc": [true, true, tr... | 0.842772 | 1.228578 | [
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0.0871705... | 6 | 6 | -0.02864 | 0.033094 | -0.05255 | 0.092922 | mattergen | mattergen_base |
POSCAR-mtgn_3701960_Ca1Mo1F6_replaced | Ca1 Mo1 F6 | Ca4 Mo4 F24 | Fm-3m | 225 | null | 2025-12-01 15:15:32 | 1,064 | 1.453821 | 1.457287 | 1.453993 | 0.003466 | 0.003294 | 0.000172 | 0.003466 | -45.545767 | 0.009802 | 0.009298 | 0.009801 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.68110058819888, -0.002361064373227, 3.300793814718827], [1.896872296568857, 5.358719507353969, 3.2966703073509893], [-0.0086782080632476, -0.0014845364877692, 6.571278775438412]], "pbc": [true, true, true], "a": 6.570... | null | 0.009633 | 0.009802 | null | [
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... | null | 0 | null | null | 0.258592 | 0.048909 | other | null |
mtgn_637769_K1Pd1F6 | K1 Pd1 F6 | K3 Pd3 F18 | R-3m | 166 | 0.002309 | 2025-12-01 11:49:22 | 1,064 | 1.943415 | 1.920078 | 2.051959 | 0.023337 | 0.131882 | 0.108545 | 0.131882 | -29.944958 | 0.216243 | 0.197987 | 0.318963 | -30.261244 | 0.006526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.906957740726068, -0.0090672100445756, 2.5534347982518693], [1.8019130322946513, 4.566795790852995, 2.5463583870485973], [-0.0233280194889056, -0.0198656779367769, 6.07437454526183]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.906957740726068, -0.009067210044575648, 2.5534347982518693], [1.8019130322946513, 4.566795790852995, 2.5463583870485973], [-0.023328019488905564, -0.019865677936776856, 6.07437454526183]], "pbc": [true, true, true], "... | 0.244398 | 0.318963 | [
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mtgn_606848_H1Rh1F6 | H1 Rh1 F6 | H1 Rh1 F6 | P1 | 1 | 0.000825 | 2025-12-01 13:47:26 | 1,064 | 1.765089 | 1.600794 | 1.978804 | 0.164295 | 0.37801 | 0.213715 | 0.37801 | -32.393502 | 0.096114 | 0.1007 | 0.068299 | -33.051273 | 0.029159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.84880424922823, -0.1556471696752159, 2.023221935398574], [1.5031396791922735, 4.364725524524529, 1.3096800856804083], [0.0542037485133538, -0.0253657617981948, 5.336074173417351]], "pbc": [true, true, true], "a": 5.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.84880424922823, -0.1556471696752159, 2.023221935398574], [1.5031396791922735, 4.364725524524529, 1.3096800856804083], [0.05420374851335384, -0.025365761798194775, 5.336074173417351]], "pbc": [true, true, true], "a": 5... | 0.088371 | 0.1007 | [
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mtgn_3701960_Ba1W1F6_replaced_SrCrCl | Sr1 Cr1 Cl6 | Sr4 Cr4 Cl24 | Fm-3m | 225 | null | 2025-12-02 13:07:14 | 1,064 | 2.2426 | 2.242177 | 2.242217 | 0.000422 | 0.000039 | 0.000383 | 0.000422 | -31.890181 | 0.127486 | 0.12751 | 0.127419 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.260865730632022, -0.0050338614981876, 3.6339799466191782], [2.088244768068588, 5.902324544425777, 3.62934812921394], [-0.0090002654097272, -0.0013610701109639, 7.233616192757266]], "pbc": [true, true, true], "a": 7.23... | null | 0.127472 | 0.12751 | null | [
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mtgn_608711_Bi1H1F6 | Bi1 H1 F6 | Bi1 H1 F6 | P-1 | 2 | 0.001724 | 2025-12-01 13:42:31 | 1,064 | 1.644238 | 1.69671 | 1.713192 | 0.052472 | 0.016482 | 0.068954 | 0.068954 | -31.846334 | 0.004409 | 0.004951 | 0.005253 | -32.285942 | 0.008018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.693043179761229, 0.0331379198413304, 2.952647905742309], [1.1551522437571198, 4.8561966132503205, 2.4418341446318594], [0.2355617800275034, 0.056612734804444, 5.643374495050162]], "pbc": [true, true, true], "a": 5.544... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.693043179761229, 0.03313791984133039, 2.952647905742309], [1.1551522437571198, 4.8561966132503205, 2.4418341446318594], [0.2355617800275034, 0.05661273480444404, 5.643374495050162]], "pbc": [true, true, true], "a": 5.... | 0.004871 | 0.005253 | [
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mtgn_632756_Ba1Te1F6 | Ba1 Te1 F6 | Ba3 Te3 F18 | R-3m | 166 | 0.007304 | 2025-12-01 13:09:57 | 1,064 | 1.793575 | 1.797334 | 1.79098 | 0.003759 | 0.006354 | 0.002594 | 0.006354 | -38.011828 | 0.003206 | 0.003144 | 0.003238 | -38.461113 | 0.003338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.12758369790056, 0.008125364959235, -0.6472374634755924], [-0.726300773896441, 5.07960926126594, -0.6516888211627232], [0.0104794662964902, 0.0116883973717587, 5.171169823316267]], "pbc": [true, true, true], "a": 5.168... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.12758369790056, 0.008125364959235024, -0.6472374634755924], [-0.726300773896441, 5.07960926126594, -0.6516888211627232], [0.010479466296490242, 0.011688397371758724, 5.171169823316267]], "pbc": [true, true, true], "a"... | 0.003196 | 0.003238 | [
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mtgn_600902_Na1Pd1F6 | Na1 Pd1 F6 | Na3 Pd3 F18 | R-3m | 166 | 0.004539 | 2025-12-01 14:28:18 | 1,064 | 1.804966 | 1.876452 | 1.764981 | 0.071486 | 0.11147 | 0.039985 | 0.11147 | -29.685076 | 0.405465 | 0.364651 | 0.435727 | -29.844658 | 0.009108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.804044282162558, -0.0210331713642801, -0.6774582940174079], [-0.7763870833468137, 4.741869390186377, -0.6878402878322052], [-0.020026248535667, -0.0217192408616717, 4.857130054447641]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.804044282162558, -0.021033171364280075, -0.6774582940174079], [-0.7763870833468137, 4.741869390186377, -0.6878402878322052], [-0.02002624853566705, -0.021719240861671707, 4.857130054447641]], "pbc": [true, true, true]... | 0.401948 | 0.435727 | [
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mtgn_599762_Sn1Ge1F6 | Sn1 Ge1 F6 | Sn4 Ge4 F24 | Fm-3m | 225 | 0.001686 | 2025-12-01 15:01:23 | 1,064 | 1.650095 | 1.649731 | 1.650276 | 0.000364 | 0.000546 | 0.000182 | 0.000546 | -38.276732 | 0.003485 | 0.003485 | 0.003515 | -38.918812 | 0.003315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.17865850705635, -0.0005584924821674, 2.994665109581488], [1.7264918146186856, 4.877569504719686, 2.994077167331045], [-0.0029236020607518, -0.0034886469416729, 5.982375916292361]], "pbc": [true, true, true], "a": 5.98... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.17865850705635, -0.0005584924821673709, 2.994665109581488], [1.7264918146186856, 4.877569504719686, 2.994077167331045], [-0.0029236020607518076, -0.0034886469416729364, 5.982375916292361]], "pbc": [true, true, true], ... | 0.003495 | 0.003515 | [
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mtgn_4207815_Ba6IrRh | Ba6 Ir1 Rh1 | Ba12 Ir2 Rh2 | C2 | 5 | 0.00044 | 2025-12-08 22:34:40 | 1,064 | 3.404743 | 3.50857 | 3.472813 | 0.103827 | 0.035757 | 0.06807 | 0.103827 | -28.646659 | 2.082301 | 2.373702 | 2.548496 | -28.89649 | 0.012182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.653494582425993, 0.041962445784408, -1.3499534048404853], [-2.0538860018178022, 6.342277266901426, -3.8073484083335605], [0.0073598093395111, -0.043580760760743, 7.676878660108932]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.820519349007173, -0.011152852282321095, -1.4097629517062835], [-2.1191278314834774, 6.479960859563727, -3.838855455451847], [-0.02604200749353068, -0.004433842307752809, 7.825338181061957]], "pbc": [true, true, true],... | 2.334833 | 2.548496 | [
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mtgn_633752_K1Co1F6 | K1 Co1 F6 | K3 Co3 F18 | R-3m | 166 | 0.001042 | 2025-12-01 11:54:47 | 1,064 | 2.097947 | 2.056276 | 2.278703 | 0.041671 | 0.222427 | 0.180756 | 0.222427 | -33.176083 | 0.439978 | 0.410816 | 0.625049 | -31.584555 | 0.004025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.722367755709602, -0.0048639741030192, 2.4855320440176594], [1.6981889605522171, 4.4014416879945575, 2.490286166055789], [-0.0248478954349104, -0.0231947923380053, 5.771740068012484]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.722367755709602, -0.004863974103019177, 2.4855320440176594], [1.6981889605522171, 4.4014416879945575, 2.490286166055789], [-0.02484789543491036, -0.0231947923380053, 5.771740068012484]], "pbc": [true, true, true], "a"... | 0.491947 | 0.625049 | [
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mtgn_609363_Li1P1F6 | Li1 P1 F6 | Li1 P1 F6 | P1 | 1 | 0.001917 | 2025-12-01 13:48:06 | 1,064 | 1.382353 | 1.3821 | 1.383004 | 0.000253 | 0.000904 | 0.000651 | 0.000904 | -39.730438 | 0.000326 | 0.000326 | 0.000325 | -40.239784 | 0.012829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.917022784393196, 0.0179881514628867, 0.9248310465641882], [2.153351408825247, 4.202383287580006, 1.9259604893586477], [0.0183979452698464, 0.0291316410380568, 4.960574491942276]], "pbc": [true, true, true], "a": 5.003... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.917022784393196, 0.017988151462886695, 0.9248310465641882], [2.153351408825247, 4.202383287580006, 1.9259604893586477], [0.01839794526984645, 0.029131641038056797, 4.960574491942276]], "pbc": [true, true, true], "a": ... | 0.000326 | 0.000326 | [
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mtgn_606401_Zn1Ag1Au6 | Zn1 Ag1 Au6 | Zn1 Ag1 Au6 | P4/mmm | 123 | 0.000207 | 2025-12-01 14:30:38 | 1,064 | 0.791469 | 0.791895 | 1.114697 | 0.000425 | 0.322803 | 0.323228 | 0.323228 | -23.866666 | 5.322126 | 5.29698 | 6.892993 | -24.384167 | 0.003168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1480206535712405, 7.00120791666e-05, -0.0003044233581894], [-8.64517684413e-05, 4.150004291856994, 0.0003432363269352], [0.0003492426092722, -0.0001293037949166, 8.234238761243429]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1480206535712405, 7.001207916660741e-05, -0.0003044233581893671], [-8.645176844131984e-05, 4.150004291856994, 0.00034323632693515095], [0.00034924260927221833, -0.00012930379491659787, 8.234238761243429]], "pbc": [tru... | 5.837366 | 6.892993 | [
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mtgn_4196558_LiZn6Pt | Li1 Zn6 Pt1 | Li1 Zn6 Pt1 | P-6m2 | 187 | 0.001349 | 2025-12-08 22:30:23 | 1,064 | 3.143867 | 2.336513 | 2.333492 | 0.807354 | 0.003021 | 0.810375 | 0.810375 | -16.488569 | 7.175653 | 7.228678 | 7.229958 | -17.768253 | 0.008558 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3180604287873585, 0.003892081641635, -0.0024965658944135], [-0.0059383783086019, 4.705335919671657, -2.714125249544773], [0.0031803860842623, -0.0009535647832898, 5.431076824664442]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423773216655842, 0.0005166158414257804, -0.004827337157346066], [-0.008349531370416538, 4.762266791300529, -2.748272378101173], [0.00038671784005054184, 8.86864837327872e-05, 5.501242826368376]], "pbc": [true, true, t... | 7.21143 | 7.229958 | [
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mtgn_632006_Cu1Ru1Cl6 | Cu1 Ru1 Cl6 | Cu3 Ru3 Cl18 | R3 | 146 | -0.000724 | 2025-12-01 13:30:09 | 1,064 | 1.489127 | 1.769243 | 2.294469 | 0.280117 | 0.525226 | 0.805342 | 0.805342 | -27.721491 | 0.791706 | 0.626596 | 0.424957 | -28.391987 | 0.014788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.177799670488102, 0.0072637924609326, 0.0069781851468028], [-3.083187499818274, 4.64361163280104, -2.658659959109966], [-0.0012098395016892, 0.0084292621635827, 7.186937181818412]], "pbc": [true, true, true], "a": 6.17... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.177799670488102, 0.007263792460932578, 0.006978185146802796], [-3.083187499818274, 4.64361163280104, -2.658659959109966], [-0.001209839501689219, 0.008429262163582708, 7.186937181818412]], "pbc": [true, true, true], "... | 0.614419 | 0.791706 | [
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-0.01805... | 6 | 6 | 0.336678 | 0.09751 | 0.342976 | 0.098454 | mattergen | mattergen_base |
mtgn_3701960_Ba1W1F6_replaced_MgMoCl | Mg1 Mo1 Cl6 | Mg4 Mo4 Cl24 | Fm-3m | 225 | null | 2025-12-02 13:07:15 | 1,064 | 1.871082 | 1.87079 | 1.872223 | 0.000292 | 0.001433 | 0.001141 | 0.001433 | -31.405191 | 0.090269 | 0.090309 | 0.090107 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.909250274797876, -0.0053610801521129, 3.429473182884856], [1.9702124058147918, 5.574125707026649, 3.4253556239749843], [-0.0120134630475399, -0.003440262707572, 6.8325953638197525]], "pbc": [true, true, true], "a": 6.... | null | 0.090228 | 0.090309 | null | [
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0.0044... | null | 6 | null | null | 0.136556 | -0.001758 | mattergen | null |
mtgn_635496_Na1Li1In6 | Na1 Li1 In6 | Na1 Li1 In6 | P4/mmm | 123 | 0.001094 | 2025-12-01 13:07:14 | 1,064 | 2.851327 | 2.854296 | 3.111318 | 0.002969 | 0.257023 | 0.259992 | 0.259992 | -19.427549 | 7.048245 | 7.042805 | 7.245385 | -20.463854 | 0.001564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.660297977761007, 0.0012600459507589, -0.0013151162210887], [-0.0011829268369936, 4.659801897940415, -0.002334628866887], [0.002418460308604, 0.0039129369674156, 9.364714018566605]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.660297977761007, 0.0012600459507588744, -0.0013151162210886733], [-0.0011829268369936041, 4.659801897940415, -0.0023346288668869924], [0.002418460308603995, 0.003912936967415558, 9.364714018566605]], "pbc": [true, tru... | 7.112145 | 7.245385 | [
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-0.0780959... | 6 | 6 | 0.33704 | 1.143624 | 0.336925 | 1.14332 | mattergen | mattergen_base |
mtgn_634173_La1Au1Cl6 | La1 Au1 Cl6 | La1 Au1 Cl6 | P-1 | 2 | -0.000376 | 2025-12-01 13:07:16 | 1,064 | 1.909051 | 2.124933 | 2.329773 | 0.215882 | 0.20484 | 0.420722 | 0.420722 | -29.88215 | 0.008748 | 0.011836 | 0.025324 | -29.895023 | 0.009793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4378510315966695, 0.0268598024145134, 0.7901743084446349], [2.2377804459569717, 6.731593689824072, 0.1466150202205598], [-0.0738554749728791, -0.0326898447320796, 8.270210850845151]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4378510315966695, 0.02685980241451343, 0.7901743084446349], [2.2377804459569717, 6.731593689824072, 0.1466150202205598], [-0.07385547497287914, -0.032689844732079566, 8.270210850845151]], "pbc": [true, true, true], "a... | 0.015303 | 0.025324 | [
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0.00... | 6 | 6 | 0.192495 | 0.000435 | 0.192446 | -0.001672 | mattergen | mattergen_base |
mtgn_601107_Cu1Ni1Cl6 | Cu1 Ni1 Cl6 | Cu2 Ni2 Cl12 | C2 | 5 | 0.004055 | 2025-12-01 14:58:32 | 1,064 | 3.261976 | 3.284184 | 2.960761 | 0.022208 | 0.323423 | 0.301215 | 0.323423 | -23.147832 | 1.186628 | 1.158949 | 0.810805 | -24.05608 | 0.005552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.923679116208397, 0.0012278983972025, -0.8957930678830106], [-3.162552232622145, 5.008263364948159, -0.901021899699278], [0.0116215157600749, 0.0295800132832092, 6.493570789309596]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.923679116208397, 0.0012278983972025105, -0.8957930678830106], [-3.162552232622145, 5.008263364948159, -0.901021899699278], [0.011621515760074867, 0.029580013283209174, 6.493570789309596]], "pbc": [true, true, true], "... | 1.052127 | 1.186628 | [
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-0.0... | 6 | 6 | 0.454473 | 0.171034 | 0.450939 | 0.17088 | mattergen | mattergen_base |
mtgn_4197318_LiAuF6 | Li1 Au1 F6 | Li2 Au2 F12 | C2 | 5 | 0.002611 | 2025-12-08 20:54:12 | 1,064 | 2.105163 | 1.992784 | 2.030149 | 0.11238 | 0.037365 | 0.075014 | 0.11238 | -27.527365 | 0.010641 | 0.009309 | 0.01027 | -27.790154 | 0.025015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.106518886483016, -0.0470432945966333, 1.0094131609261332], [1.4682420361676554, 4.097049221453215, 2.580256797029671], [-0.0121333888243259, -0.0065510871801814, 4.990749504788049]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.18383013280069, 0.08576200450088399, 1.0996270356266202], [1.6073053268468418, 4.377598549282712, 2.7620362568021264], [0.04100331800150923, 0.0849755163893005, 5.165329685314599]], "pbc": [true, true, true], "a": 5.2... | 0.010073 | 0.010641 | [
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mtgn_4205725_TlRuF6 | Tl1 Ru1 F6 | Tl3 Ru3 F18 | R-3m | 166 | 0.000014 | 2025-12-08 20:49:51 | 1,064 | 1.744532 | 1.743015 | 1.745734 | 0.001517 | 0.002718 | 0.001201 | 0.002718 | -36.423054 | 0.085983 | 0.088898 | 0.084177 | -37.683071 | 0.002959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.122623586274554, 0.0419119984529449, -0.6634970916683974], [-0.7693083348218247, 5.064060349761517, -0.6661773082159284], [0.0306864684050954, 0.0395992583389382, 5.162828351976126]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.183081927204013, 0.019102088659942, -0.6844523686963644], [-0.8016831419324191, 5.119445281462985, -0.6894317599537374], [0.017738487504180424, 0.02213235305992431, 5.223401496383077]], "pbc": [true, true, true], "a":... | 0.086352 | 0.088898 | [
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-0.09... | 6 | 6 | 0.206979 | 0.080831 | 0.211449 | 0.083266 | mattergen | mattergen_base |
mtgn_1032525_Mn1S1 | Mn1 S1 | Mn4 S4 | F-43m | 216 | 0.010826 | 2025-12-09 17:27:21 | 1,064 | 4.420805 | 4.428739 | 4.430191 | 0.007934 | 0.001452 | 0.009386 | 0.009386 | -13.619576 | 4.493831 | 4.441084 | 4.383434 | -14.281157 | 0.000806 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.048899072665542, 0.005632847121855, 1.7464076100851282], [1.0304812325985784, 2.868515049718337, 1.745517982820807], [0.0028058528484369, 0.0015261197604016, 3.500803109223525]], "pbc": [true, true, true], "a": 3.5136... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4593191130517535, -0.002349753262564641, 1.9846340831286706], [1.1607038444332431, 3.2575869042858803, 1.9840818900830635], [-0.0005885858174573973, -0.0003665194218348825, 3.984908539883884]], "pbc": [true, true, tru... | 4.43945 | 4.493831 | [
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0.079287862... | 6 | 6 | 0.290171 | 0.175143 | 0.881729 | 0.245425 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3160098_Ce1Cu1Pt1 | Ce1 Cu1 Pt1 | Ce1 Cu1 Pt1 | P-6m2 | 187 | null | 2025-12-09 18:29:02 | 1,064 | 6.655531 | 5.242353 | 5.241155 | 1.413179 | 0.001198 | 1.414376 | 1.414376 | -17.652923 | 4.518174 | 3.417654 | 3.418846 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.404740727997306, 0.0023755822216718, -0.0033317425313409], [-0.0046977218705419, 3.803470769925839, -2.199248504661978], [0.0037954643267501, 0.0011853992257302, 4.392890405569606]], "pbc": [true, true, true], "a": 3.... | null | 3.784891 | 4.518174 | null | [
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0.02... | null | 6 | null | null | 0.457964 | 3.53026 | mattergen | mattergen_base |
mtgn_1309005_Na1Ir1N1 | Na1 Ir1 N1 | Na1 Ir1 N1 | Pmmm | 47 | 0.031094 | 2025-12-09 18:21:17 | 1,064 | 3.329221 | 3.653099 | 2.81654 | 0.323878 | 0.836559 | 0.512681 | 0.836559 | -18.442745 | 0.388604 | 0.525485 | 0.374697 | -18.492146 | 0.000169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.694459818407127, -0.0130764695929988, -0.0002521353077334], [0.010042183962974, 2.8507437786211773, 0.0038830870574622], [0.0003612282979717, -0.0057502558432247, 4.160432554552559]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.70614275971331, -0.013190398647017279, -0.00036049688902209246], [0.01007158098952761, 2.874766337968952, 0.004193494661837305], [0.00025186819331487787, -0.005533140905884655, 4.296779432884594]], "pbc": [true, true,... | 0.429596 | 0.525485 | [
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0.015351... | 6 | 6 | 2.0357 | 1.582473 | 2.132774 | 1.563542 | mattergen | mattergen_base |
mtgn_1061649_Ta1Bi1S2 | Ta1 Bi1 S2 | Ta1 Bi1 S2 | P-6m2 | 187 | 0.011076 | 2025-12-09 19:02:25 | 1,064 | 5.028119 | 5.028412 | 5.749503 | 0.000293 | 0.721091 | 0.721384 | 0.721384 | -27.108382 | 1.992355 | 1.991464 | 4.263847 | -27.098083 | 0.004758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.360404298746791, 0.0099034508663829, -0.006493224803636], [-1.6889535159672415, 2.9051769852403617, -0.0012458133144707], [0.0197459743787143, 0.0131864498231445, 8.72618655367153]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3753589035546434, 0.009566260721924152, -0.006486425530030249], [-1.696797975932809, 2.9175896840479623, -0.0012997758790287142], [0.02027301319171578, 0.01342877748112199, 8.945876378829077]], "pbc": [true, true, tru... | 2.749222 | 4.263847 | [
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0.079519851607... | 6 | 6 | 1.204646 | 1.279965 | 1.161114 | 1.382718 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_989276_Sr1Ni1N1 | Sr1 Ni1 N1 | Sr1 Ni1 N1 | P4/mmm | 123 | 0.000018 | 2025-12-09 17:44:10 | 1,064 | 2.984312 | 2.924871 | 2.924407 | 0.059441 | 0.000464 | 0.059904 | 0.059904 | -17.092757 | 1.631967 | 0.341571 | 0.340821 | -17.496529 | 0.000065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.518583201351833, -0.0130646878967303, 0.0222252273912195], [0.0213673562399575, 3.802718458415587, 0.0130206621707051], [-0.0158090521108112, -0.0129069630133227, 3.8031079044185856]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.536018021129341, -0.008331589154823144, 0.027705983549629803], [0.026719602858194642, 3.8348814037171164, 0.015783392121899827], [-0.010181450980607125, -0.010425648983483065, 3.8378269459502263]], "pbc": [true, true,... | 0.771453 | 1.631967 | [
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0.0667... | 6 | 6 | 0.680954 | 0.466546 | 0.721269 | 0.41173 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3572807_Nb2H1N1 | Nb2 H1 N1 | Nb6 H3 N3 | R-3m | 166 | null | 2025-12-09 18:26:00 | 1,064 | 6.051998 | 5.922554 | 4.990111 | 0.129444 | 0.932443 | 1.061887 | 1.061887 | -35.029017 | 4.394904 | 4.519883 | 3.652123 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8698940249955323, -0.0023437614678182, 0.857301542256815], [1.3065080057286358, 2.554230922531343, 0.8602224817104567], [-0.0719405353332298, -0.0504794047949538, 5.490250718252025]], "pbc": [true, true, true], "a": 2... | null | 4.18897 | 4.519883 | null | [
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0.04504061013430... | null | 6 | null | null | 2.062812 | 2.880213 | mattergen | mattergen_base |
mtgn_612585_Te1Pt1I1 | Te1 Pt1 I1 | Te1 Pt1 I1 | P3m1 | 156 | 0.032668 | 2025-12-09 17:48:23 | 1,064 | 3.868757 | 3.971129 | 3.797792 | 0.102372 | 0.173337 | 0.070965 | 0.173337 | -11.194881 | 3.139471 | 3.130634 | 2.270556 | -11.369775 | 0.070729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.038583183669722, -0.0034820978669545, 0.0372274110923389], [2.012459702092278, 3.4866382272589025, 0.0102171731142146], [-0.0440736665936176, 0.009552657023802, 5.618322004789348]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.016602237614852, 0.0021048043447489174, 0.0033021710073197585], [2.00650803334886, 3.479490789572156, 0.004544841420457951], [-0.011654940436996487, -0.009272590668902717, 6.759520950787961]], "pbc": [true, true, true... | 2.846887 | 3.139471 | [
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0.183261678... | 6 | 6 | 2.642111 | 1.42457 | 3.02167 | 2.133679 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_739683_Sr1Te2 | Sr1 Te2 | Sr2 Te4 | I4/mmm | 139 | 0.020624 | 2025-12-09 17:40:45 | 1,064 | 2.097553 | 2.187816 | 2.149042 | 0.090263 | 0.038774 | 0.051489 | 0.090263 | -11.170682 | 0.040333 | 0.098683 | 0.069868 | -11.198036 | 0.002486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.957748925020049, 0.0367539376237586, -1.7822465502653302], [-2.4811226123559584, 4.325103353285231, -1.6803961737861053], [0.0019066154186439, -0.0699306403980267, 5.273651088265818]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.009370571694168, 0.04744107538274244, -1.9036293149013361], [-2.4529864068414438, 4.451271255337538, -1.6679290160683982], [-0.09489093605471594, -0.0771792457039611, 5.36383437279995]], "pbc": [true, true, true], "a"... | 0.069628 | 0.098683 | [
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0.0915840... | 1 | 1 | 1.270067 | 0.954707 | 1.745881 | 0.883516 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3489378_Rb1Pd1O2 | Rb1 Pd1 O2 | Rb1 Pd1 O2 | Pmmm | 47 | 0.018423 | 2025-12-09 18:48:29 | 1,064 | 2.421504 | 1.842967 | 2.816154 | 0.578538 | 0.973187 | 0.39465 | 0.973187 | -19.337359 | 0.070597 | 0.025041 | 0.086164 | -19.233519 | 0.001277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0595661210886806, 2.83418883331e-05, 0.0001166848686919], [0.0003902919889623, 3.7796914263094834, -0.0003960373738068], [0.0001192636822582, 0.0010383400281343, 5.949204731802239]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0781944689077627, -7.072745995051497e-05, -0.0003860102666369643], [0.0002704466499558795, 3.94239800025705, -0.0008730553748285663], [-0.00085366284911031, 0.00033784322152622857, 6.021940662010675]], "pbc": [true, t... | 0.0606 | 0.086164 | [
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mtgn_2945644_Sr1Hg1 | Sr1 Hg1 | Sr1 Hg1 | Pm-3m | 221 | 0.000027 | 2025-12-09 17:25:56 | 1,064 | 0.987834 | 0.987973 | 0.98784 | 0.000139 | 0.000133 | 0.000006 | 0.000139 | -2.868745 | 3.746681 | 3.751519 | 3.743825 | -3.049289 | 0.000224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9551200682137084, 0.0036103724289, -0.0039629454102918], [-0.0118517526358249, 3.9561432805750916, -0.0092879199131986], [0.0017537761475412, 0.003005638753942, 3.95474979446332]], "pbc": [true, true, true], "a": 3.95... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.02144718170166, 0.0, -0.005812351126223411], [-0.015720944145157494, 4.022428309014526, -0.012491569854318782], [0.0, 0.0, 4.020287036895752]], "pbc": [true, true, true], "a": 4.021451382105948, "b": 4.022478426115383... | 3.747342 | 3.751519 | [
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0.003137... | 6 | 6 | 1.574205 | 2.313752 | 1.604623 | 2.346856 | mattergen | mattergen_base |
mtgn_3697779_Rb1Sr1S1Cl1 | Rb1 Sr1 S1 Cl1 | Rb3 Sr3 S3 Cl3 | R3m | 160 | null | 2025-12-09 18:40:49 | 1,064 | 1.922399 | 1.923309 | 1.904709 | 0.00091 | 0.0186 | 0.01769 | 0.0186 | -16.233917 | 0.004135 | 0.004134 | 0.003806 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212297549191023, -0.0005416638094131, 1.1706727366938336], [1.9437595534299186, 3.7369023600705646, 1.1681993726463524], [-0.0127774070713661, -0.0068525635202844, 8.220417613538869]], "pbc": [true, true, true], "a": ... | null | 0.004025 | 0.004135 | null | [
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mtgn_3283806_Ti1I2F1 | Ti1 I2 F1 | Ti2 I4 F2 | Cmmm | 65 | 0.005347 | 2025-12-09 18:56:07 | 1,064 | 2.216196 | 2.830152 | 2.826742 | 0.613956 | 0.00341 | 0.610546 | 0.613956 | -18.885878 | 0.034992 | 0.278678 | 0.209694 | -19.346256 | 0.024334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.966399949869738, 0.0003730192474466, 0.0082370184442851], [0.0010228727128766, 3.683683850791076, -0.9076039502367292], [0.0034408050192645, -0.0062760773247008, 7.969218389710832]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.991876510088713, 0.0002910257523563427, 0.006912702036919474], [0.0013531612554012647, 3.8984488988755386, -0.9643253563563444], [0.00036769832134710346, -0.07646955792793672, 8.185420791421771]], "pbc": [true, true, ... | 0.174455 | 0.278678 | [
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mtgn_2924489_Li2Sn1 | Li2 Sn1 | Li2 Sn1 | P-3m1 | 164 | -0.000032 | 2025-12-09 17:41:39 | 1,064 | 3.639655 | 5.00884 | 5.010286 | 1.369185 | 0.001446 | 1.370631 | 1.370631 | -8.708661 | 0.912408 | 1.22763 | 1.125994 | -8.946097 | 0.066028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0618179876998797, 0.0165604978616471, 0.0198499931160544], [-0.0021105484325604, 3.9449148057657992, -2.272969289966972], [0.0251298118264983, 0.0033940374013989, 4.566213292458097]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0312548662766536, 0.001490656818355903, 0.003152500458094768], [-0.009032212827234848, 4.025172342589142, -2.3162481763624454], [0.00012927145740185693, -0.002948130306011038, 4.642189917776038]], "pbc": [true, true, ... | 1.088677 | 1.22763 | [
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0.03... | 6 | 6 | 0.533141 | 1.2926 | 0.499705 | 1.327437 | mattergen | mattergen_base |
mtgn_2892045_Rb1P1Pt2 | Rb1 P1 Pt2 | Rb1 P1 Pt2 | P4mm | 99 | 0.002761 | 2025-12-09 18:53:33 | 1,064 | 5.154793 | 5.154957 | 2.749447 | 0.000165 | 2.40551 | 2.405345 | 2.40551 | -20.447433 | 2.439157 | 2.439341 | 0.060503 | -20.343662 | 0.01147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.012360287283172, -0.0068241894305793, 0.0071607242426251], [0.0066844054009455, 4.011964535707435, 0.005330714404013], [-0.0115542926853243, -0.0096359211743732, 6.027402215490059]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9947119672811082, -0.006444989774727997, 0.007029733752564786], [0.007006273271568862, 3.995637230469372, 0.005319894929021826], [-0.012100013761842474, -0.009885227441405055, 6.244309676264245]], "pbc": [true, true, ... | 1.646334 | 2.439341 | [
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0.048307382... | 6 | 6 | 1.048812 | 1.159243 | 1.068676 | 0.961539 | mattergen | mattergen_base |
mtgn_1043108_Nb1Tl1S2 | Nb1 Tl1 S2 | Nb3 Tl3 S6 | R3m | 160 | 0.000358 | 2025-12-09 18:41:17 | 1,064 | 3.195811 | 3.190309 | 2.767933 | 0.005502 | 0.422376 | 0.427878 | 0.427878 | -24.306664 | 1.086328 | 1.113137 | 0.570137 | -24.263445 | 0.012245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2972925743744868, 0.0036227101984668, 0.66180913201114], [1.5782304663491435, 2.895264630977956, 0.6607280371503947], [0.0072422454571382, 0.0017337405906969, 8.489622123786884]], "pbc": [true, true, true], "a": 3.363... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3481914035530647, 0.0047471087790131984, 0.6696328373441716], [1.6034817118880054, 2.939343995982759, 0.6687892335044127], [-0.022736926066876627, -0.01534743618407669, 8.739992877903102]], "pbc": [true, true, true], ... | 0.9232 | 1.113137 | [
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0.067177... | 6 | 6 | 0.405415 | 0.544346 | 0.402451 | 0.61281 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3276826_Y1Ni1P1H1 | Y1 Ni1 P1 H1 | Y1 Ni1 P1 H1 | P3m1 | 156 | -0.000027 | 2025-12-09 18:55:36 | 1,064 | 3.466199 | 3.465834 | 4.709592 | 0.000365 | 1.243758 | 1.243393 | 1.243758 | -24.648819 | 3.956582 | 3.953695 | 0.885979 | -24.950314 | 0.016571 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9183061365462297, -0.0034432367403342, 0.0012293994725044], [-1.9562178535270085, 3.3949543326421505, -0.0005939577180602], [-0.0011887094609471, 0.0001535432171142, 3.7844586081663794]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8939934579519377, -0.002381291980463317, 0.0010173774889871928], [-1.9431776306214055, 3.3745408930607073, -0.0004978289882980521], [-0.0014603538109200125, 0.00016023335239511056, 3.993492403254424]], "pbc": [true, t... | 2.932085 | 3.956582 | [
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0.07944... | 6 | 6 | 0.184916 | 0.846354 | 0.193684 | 0.93646 | mattergen | mattergen_base |
mtgn_3577099_Ca1Bi1Au1 | Ca1 Bi1 Au1 | Ca4 Bi4 Au4 | F-43m | 216 | 0.000001 | 2025-12-09 18:22:38 | 1,064 | 2.667613 | 2.672886 | 2.682852 | 0.005272 | 0.009967 | 0.015239 | 0.015239 | -11.170845 | 3.882572 | 3.870106 | 3.852635 | -11.30039 | 0.00004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.213455283037477, 0.0033382844248363, 2.4291839261274855], [1.4037454870315802, 3.9732341799611675, 2.4288074647296094], [0.0038152531097488, 0.003121538655886, 4.86296335346845]], "pbc": [true, true, true], "a": 4.863... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275626550260867, 0.003151154789093153, 2.4648103506517813], [1.4242709441599481, 4.031987622109431, 2.4643665615112598], [0.003651811148580414, 0.0029365208399124605, 4.934664749705255]], "pbc": [true, true, true], "a... | 3.868437 | 3.882572 | [
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0.053059565... | 6 | 6 | 0.049335 | 3.158536 | 0.056944 | 3.17656 | mattergen | mattergen_base |
mtgn_3459819_Ti1Nb1Re1 | Ti1 Nb1 Re1 | Ti2 Nb2 Re2 | I4mm | 107 | 0.000753 | 2025-12-09 17:29:07 | 1,064 | 5.838443 | 5.867412 | 6.099167 | 0.028969 | 0.231755 | 0.260723 | 0.260723 | -31.193052 | 2.204115 | 2.209892 | 2.68258 | -31.260681 | 0.004636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.987641964754076, 0.0008536307509201, -0.9302307141493333], [-0.2903610527267435, 2.9730398235474755, -0.9313181763693893], [0.0047997258099785, 0.0076303008465027, 5.274094606359961]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.045849911983727, 0.0008044604148604599, -0.948279084460016], [-0.2962279472407221, 3.0308323870916785, -0.9498510504840565], [-0.0002547822110060301, 0.00126895402110545, 5.359903392033797]], "pbc": [true, true, true]... | 2.365529 | 2.68258 | [
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mtgn_3322534_Nb1Ni2Pt1 | Nb1 Ni2 Pt1 | Nb2 Ni4 Pt2 | I4/mmm | 139 | -0.002413 | 2025-12-09 18:37:49 | 1,064 | 6.092396 | 6.109487 | 6.556722 | 0.01709 | 0.447235 | 0.464325 | 0.464325 | -28.934724 | 2.150254 | 2.194112 | 2.628554 | -29.384153 | 0.000451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.408934255961129, 0.0051786434136605, -1.558278632284303], [-0.7094933907562847, 3.3341315201649615, -1.5581300668596643], [0.036970229048393, 0.045613106028415, 4.596442977100845]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5060066782611035, 0.002206726396736053, -1.6013354599859184], [-0.7328194757684832, 3.4287338523384894, -1.6013394587383265], [-0.02881122447599766, -0.035974139417958774, 4.576927012755653]], "pbc": [true, true, true... | 2.324307 | 2.628554 | [
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0.08924... | 6 | 6 | 0.735524 | 2.423772 | 0.782043 | 2.292058 | mattergen | mattergen_base |
mtgn_3263479_Ag1H1S1 | Ag1 H1 S1 | Ag3 H3 S3 | R3m | 160 | 0.0039 | 2025-12-09 17:28:44 | 1,064 | 2.943944 | 2.749936 | 2.564391 | 0.194008 | 0.185545 | 0.379553 | 0.379553 | -10.420227 | 0.238761 | 0.17044 | 0.099517 | -10.654354 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.326143429019557, -0.0022763872316803, -0.0042956533186694], [-2.1682752801053273, 3.0313024056491553, -2.1979880613428207], [0.001973154257247, -0.2040886240102612, 3.9562928881050508]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3374898271325035, 0.00026593397142814836, -0.007872258396575819], [-2.17035338514028, 3.047115708135867, -2.1984230430736966], [0.00014878088871202592, 0.27666635134156176, 4.62677770811093]], "pbc": [true, true, true... | 0.169573 | 0.238761 | [
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0.011561... | 6 | 6 | 0.113149 | 0.152745 | 0.096323 | 0.133306 | mattergen | mattergen_base |
mtgn_755133_Pt1Br2 | Pt1 Br2 | Pt2 Br4 | C2/m | 12 | 0.004543 | 2025-12-09 18:19:33 | 1,064 | 3.19546 | 2.320263 | 3.217586 | 0.875197 | 0.897324 | 0.022126 | 0.897324 | -9.830711 | 0.081631 | 0.087856 | 0.231649 | -9.938606 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4936594485048413, -0.0112263389425435, 0.9662564884073659], [1.5837704710841716, 3.481736544127876, 1.2296040542920774], [0.0165137323183551, -0.1662863783093266, 6.6443180135333515]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4901115886617293, 0.01958031499916986, 0.9822496148572912], [1.514684463258003, 4.665024628565918, 1.5767891371563967], [-0.10173899199308721, 0.30052405028446566, 7.1577131554091435]], "pbc": [true, true, true], "a":... | 0.133712 | 0.231649 | [
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0.10947... | 6 | 6 | 0.428403 | 0.379997 | 0.804135 | 0.529174 | mattergen | mattergen_base |
mtgn_3467999_K1O2 | K1 O2 | K2 O4 | Immm | 71 | 0.001001 | 2025-12-09 18:13:30 | 1,064 | 1.240674 | 1.348608 | 1.280455 | 0.107934 | 0.068153 | 0.039781 | 0.107934 | -13.329638 | 0.047676 | 0.036667 | 0.043188 | -13.613298 | 0.002848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.163560311515868, -0.0061543623424554, -0.6833793820523367], [-2.171269503209683, 3.20114103351625, -1.6917695365466348], [0.0214342833566051, 0.0160362632792388, 4.231064952313918]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.198516447281001, -0.0071130751806187794, -0.7158376871032308], [-2.1782532933051804, 3.248852107281958, -1.6995546393521097], [-0.004994216861006862, 0.008724384166543094, 4.270221290308423]], "pbc": [true, true, true... | 0.04251 | 0.047676 | [
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mtgn_3701960_Ba1W1F6_replaced_SrMoCl | Sr1 Mo1 Cl6 | Sr4 Mo4 Cl24 | Fm-3m | 225 | null | 2025-12-09 15:08:05 | 1,064 | 1.811014 | 1.811674 | 1.814258 | 0.00066 | 0.002585 | 0.003244 | 0.003244 | -33.925721 | 0.039646 | 0.039521 | 0.039162 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.379255049303646, 0.0049745116061722, 3.7205419838669247], [2.1390187672300947, 6.018842482330894, 3.7158463795026506], [0.0093082837460958, 0.0119001520263735, 7.374716895464428]], "pbc": [true, true, true], "a": 7.38... | null | 0.039443 | 0.039646 | null | [
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0.0... | null | 6 | null | null | 0.115772 | -0.030424 | mattergen | null |
mtgn_3574504_Tl1Sn2 | Tl1 Sn2 | Tl1 Sn2 | P6/mmm | 191 | -0.000223 | 2025-12-09 17:41:11 | 1,064 | 2.32769 | 4.334797 | 4.33901 | 2.007108 | 0.004213 | 2.01132 | 2.01132 | -9.818216 | 6.905066 | 5.408915 | 5.413493 | -10.318682 | 0.0004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3939480196127016, 0.0021169114620842, -0.0039014502699316], [-0.0075463296241938, 4.652817353296262, -2.683233643662936], [0.0032523484612425, -0.0046320403887903, 5.370562047525718]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3594248926890917, 0.001866167937325038, -0.004240460581369887], [-0.00771495468636306, 4.79514769770064, -2.763871853941303], [0.00289913636766825, -0.0028144510624169205, 5.535360703219153]], "pbc": [true, true, true... | 5.909158 | 6.905066 | [
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0.0652771... | 6 | 6 | 0.591295 | 4.859507 | 0.586531 | 5.13399 | mattergen | mattergen_base |
mtgn_1308063_Al1Te1H1 | Al1 Te1 H1 | Al3 Te3 H3 | R3m | 160 | 0.000746 | 2025-12-09 18:02:32 | 1,064 | 2.698724 | 2.729949 | 2.347165 | 0.031226 | 0.382785 | 0.351559 | 0.382785 | -10.884361 | 0.01447 | 0.014927 | 0.009011 | -11.018169 | 0.066423 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8991868723385092, -3.02236037144e-05, -1.3549022220506135], [-2.1839352564136467, 3.507416364203149, 0.0102427717345124], [-0.2211867374579115, -0.1423632393282518, 5.569416864392956]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.896528036837387, -0.0007040522972933052, -1.3632155692941215], [-2.1812482904770145, 3.5039362562916785, 0.015590128677247529], [0.08035261148036259, 0.04978193077674726, 6.478755655435934]], "pbc": [true, true, true]... | 0.012803 | 0.014927 | [
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0.0454043... | 6 | 6 | 0.150101 | -0.055093 | 0.099359 | -0.043903 | mattergen | mattergen_base |
mtgn_588065_Cs1Te2 | Cs1 Te2 | Cs2 Te4 | Cmmm | 65 | -0.006411 | 2025-12-09 18:08:27 | 1,064 | 2.6533 | 2.272833 | 1.970126 | 0.380467 | 0.302707 | 0.683174 | 0.683174 | -8.981878 | 0.038725 | 0.016411 | 0.009771 | -8.992956 | 0.01001 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.309137980491139, -0.0015278025416903, 0.0042450866195324], [-2.639708353913021, 5.5204197740644885, -0.0031529054184558], [-0.0032778638626795, 0.0031511472832647, 4.806554698910672]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.210081765198419, -0.0021940223559006947, 0.0037107939858185596], [-2.5911022834568156, 5.758604559046581, -0.004367332357715411], [-0.003732896199036706, 0.001970221139768601, 4.878860256652148]], "pbc": [true, true, ... | 0.021636 | 0.038725 | [
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-0.02501... | 1 | 1 | 0.818481 | 0.54826 | 0.959601 | 0.568416 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_1296288_Na1In1Sb1 | Na1 In1 Sb1 | Na4 In4 Sb4 | F-43m | 216 | 0.019355 | 2025-12-09 18:26:02 | 1,064 | 3.952129 | 3.951271 | 3.954741 | 0.000857 | 0.00347 | 0.002612 | 0.00347 | -8.508682 | 0.775063 | 0.774498 | 0.780051 | -8.808242 | 0.000008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.440592349773836, -0.000631580406602, 2.5676628845027074], [1.4820719607819182, 4.185864396859036, 2.568303716690417], [-0.0004074818521251, -0.0003603543361372, 5.129536021241234]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.440592349773836, -0.0006315804066019569, 2.5676628845027074], [1.4820719607819182, 4.185864396859036, 2.568303716690417], [-0.00040748185212506144, -0.00036035433613718044, 5.129536021241234]], "pbc": [true, true, tru... | 0.776537 | 0.780051 | [
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-0.0513865413... | 1 | 1 | 0.781948 | 0.893177 | 0.781948 | 0.893177 | mattergen | mattergen_base |
mtgn_3475654_Na1Tl1O1 | Na1 Tl1 O1 | Na1 Tl1 O1 | P3m1 | 156 | 0.007663 | 2025-12-09 17:41:03 | 1,064 | 2.914664 | 2.914492 | 2.604422 | 0.000172 | 0.31007 | 0.310242 | 0.310242 | -11.463855 | 0.035579 | 0.035512 | 0.024746 | -11.494267 | 0.003906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.476711274432841, -0.0020980095297425, -0.0001139309782453], [1.7398597091162482, 3.0096021210761568, -0.0016782697246841], [0.0020143175652567, -0.0051848552956686, 5.294965012172106]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5605453904021545, -0.0017846359904778652, -0.0007205095383388877], [1.7821285606211084, 3.082457220273483, -0.0018311374386911943], [0.0011166017110221301, -0.005090725945424115, 5.213727161275334]], "pbc": [true, tru... | 0.031946 | 0.035579 | [
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mtgn_3374730_Cu1Pd1S2 | Cu1 Pd1 S2 | Cu1 Pd1 S2 | Pmmm | 47 | 0.003021 | 2025-12-09 19:00:53 | 1,064 | 4.170137 | 3.553859 | 5.069944 | 0.616278 | 1.516085 | 0.899807 | 1.516085 | -18.158346 | 0.721211 | 0.423103 | 3.192747 | -18.703367 | 0.001551 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5261362608611684, -0.0057901668035418, 0.0038832059531173], [0.0068511602762161, 3.4082648349027056, -0.000748046476969], [-0.0097519103434182, -0.0020378174999957, 6.016808298532645]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5746264434610495, -0.005990603027316058, 0.004536500320304396], [0.0067809273684048986, 3.4268458100839236, -0.0006258629424494899], [-0.00888095205846293, -0.0018158475974601415, 6.113444759648208]], "pbc": [true, tr... | 1.445687 | 3.192747 | [
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0.05496... | 6 | 6 | 0.819319 | 0.176295 | 0.894478 | 0.194382 | mattergen | mattergen_base |
mtgn_1063074_Nb1In1S2 | Nb1 In1 S2 | Nb3 In3 S6 | R3m | 160 | 0.003393 | 2025-12-09 18:50:54 | 1,064 | 2.096696 | 2.097422 | 3.526 | 0.000726 | 1.428578 | 1.429303 | 1.429303 | -24.536328 | 2.469886 | 2.423547 | 0.742343 | -24.55901 | 0.01035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2309693700243356, -0.0042703737278026, 0.6262770657776326], [1.5559772901943367, 2.8328362293059706, 0.6222904046663665], [-0.0125485220266512, 0.0032857250282873, 8.745968345596742]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.29975056726804, -0.0028022425250342677, 0.6410618569665897], [1.5908830760886237, 2.8921555377255825, 0.6348756402371667], [0.0009712694434422387, 0.004867752734429651, 8.88144255366289]], "pbc": [true, true, true], "... | 1.878592 | 2.469886 | [
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0.0327... | 6 | 6 | 0.549322 | 1.024906 | 0.533717 | 1.159279 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_681396_Sr1I2 | Sr1 I2 | Sr3 I6 | R-3m | 166 | -0.000094 | 2025-12-09 18:09:23 | 1,064 | 1.911731 | 1.912803 | 1.886429 | 0.001072 | 0.026374 | 0.025302 | 0.026374 | -9.830806 | 0.003897 | 0.003895 | 0.003684 | -9.86219 | 0.036275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.585339217383127, 0.0005993482791389, 1.2760703583049293], [2.1120810200104563, 4.068370704553876, 1.2822050694472156], [0.1073877413118275, 0.0879598918957444, 8.341787280841151]], "pbc": [true, true, true], "a": 4.75... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.68066700905043, -0.000708205272191014, 1.3111860685572736], [2.157484268326509, 4.155319751068691, 1.3078815937126318], [0.021728873368202666, 0.015412928221031975, 8.889820036693171]], "pbc": [true, true, true], "a":... | 0.003825 | 0.003897 | [
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0.0614493... | 1 | 1 | 0.035298 | 0.011508 | 0.025274 | 0.01059 | mattergen | mattergen_base |
mtgn_3701960_Ba1W1F6_replaced_CaMoCl | Ca1 Mo1 Cl6 | Ca4 Mo4 Cl24 | Fm-3m | 225 | null | 2025-12-09 15:07:37 | 1,064 | 1.817806 | 1.817752 | 1.819175 | 0.000054 | 0.001423 | 0.001369 | 0.001423 | -33.906657 | 0.054021 | 0.05405 | 0.053816 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.17799031331301, -0.0037969920562821, 3.5883968970399374], [2.061480914515836, 5.827542680693937, 3.584154113997591], [-0.0108126565102394, -0.0022875268906034, 7.146212185490448]], "pbc": [true, true, true], "a": 7.14... | null | 0.053962 | 0.05405 | null | [
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0.00... | null | 6 | null | null | 0.111439 | -0.034877 | mattergen | null |
mtgn_3602103_Cu1Ni1H1 | Cu1 Ni1 H1 | Cu1 Ni1 H1 | P4/mmm | 123 | 0.002578 | 2025-12-09 17:24:31 | 1,064 | 3.906881 | 3.907329 | 5.20555 | 0.000449 | 1.29822 | 1.298669 | 1.298669 | -12.623268 | 2.680246 | 2.680527 | 2.694058 | -13.312759 | 0.00038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5294497526829436, -0.0008440956703811, 0.0008535598970195], [0.0019852422517174, 2.5295058329742073, 0.0009681027472633], [-0.0012290681311327, -0.0013456647186549, 3.7224644141284218]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5449703445947125, -0.0005590978535976434, 0.0013067534817730385], [0.0022875791768348264, 2.5449454863086243, 0.001459770284239915], [-0.000596948384667981, -0.0006621796183693589, 3.8046523735386883]], "pbc": [true, ... | 2.684943 | 2.694058 | [
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-0.05709232... | 6 | 6 | 0.99928 | 1.03135 | 1.017652 | 0.888858 | mattergen | mattergen_base |
mtgn_814530_Sr1Cl1F1 | Sr1 Cl1 F1 | Sr3 Cl3 F3 | R3m | 160 | 0.024496 | 2025-12-09 17:55:03 | 1,064 | 1.662198 | 1.660633 | 1.674515 | 0.001565 | 0.013882 | 0.012318 | 0.013882 | -14.785039 | 0.001143 | 0.001144 | 0.001224 | -14.919918 | 0.008334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8277723485618056, 0.0005725533035857, 1.6468618527843033], [1.56116645046136, 3.4960456733650993, 1.645286654653311], [-0.0078924643522963, -0.0057595732826292, 5.303014475459932]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8560867800514527, 0.0006064819645411865, 1.6600946588761085], [1.5725575422122455, 3.5215312460178776, 1.6589353101621753], [-0.02553266085470744, -0.016544447538746974, 5.386470348174971]], "pbc": [true, true, true],... | 0.00117 | 0.001224 | [
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-0.059... | 0 | 0 | 0.238807 | -0.079175 | 0.236831 | -0.07797 | mattergen | dft_band_gap |
mtgn_776015_Ce1S2 | Ce1 S2 | Ce4 S8 | Fm-3m | 225 | 0.000006 | 2025-12-09 18:08:13 | 1,064 | 5.08043 | 5.066314 | 5.125195 | 0.014116 | 0.058882 | 0.044765 | 0.058882 | -19.502293 | 1.898491 | 1.897534 | 1.906601 | -19.493141 | 0.000192 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9968791224407, 0.0016478676886479, 2.312868239088239], [1.336054595701675, 3.765482558995401, 2.313089299128011], [0.0032274418852051, 0.0019399769921291, 4.617958860187251]], "pbc": [true, true, true], "a": 4.6178355... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0178342715269535, 0.001848039489961917, 2.3260778725114037], [1.3432012755213822, 3.7852713168106225, 2.3263667510060704], [0.003563529779357461, 0.0022575199923984485, 4.643782082386282]], "pbc": [true, true, true], ... | 1.900875 | 1.906601 | [
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0.07354855... | 6 | 6 | 0.064841 | 0.018203 | 0.070917 | 0.024505 | mattergen | mattergen_base |
mtgn_3701960_Ba1W1F6_replaced_MgCrCl | Mg1 Cr1 Cl6 | Mg4 Cr4 Cl24 | Fm-3m | 225 | null | 2025-12-09 15:48:46 | 1,064 | 2.601723 | 2.601904 | 2.60287 | 0.000181 | 0.000966 | 0.001146 | 0.001146 | -29.368409 | 0.498362 | 0.498001 | 0.498027 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.797222743172342, -0.0047825014168167, 3.3651700850596638], [1.9332195071617329, 5.469265505612138, 3.361288273696998], [-0.0114506270976551, -0.0029445703330329, 6.703906712819031]], "pbc": [true, true, true], "a": 6.... | null | 0.49813 | 0.498362 | null | [
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-0.0268... | null | 6 | null | null | 0.091325 | 0.042848 | mattergen | null |
mtgn_3041941_Cs1H1S1 | Cs1 H1 S1 | Cs2 H2 S2 | Amm2 | 38 | -0.001678 | 2025-12-09 17:46:20 | 1,064 | 1.844102 | 1.836004 | 1.824119 | 0.008098 | 0.011886 | 0.019984 | 0.019984 | -10.702413 | 0.003715 | 0.003459 | 0.003015 | -10.741922 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.725772433278996, -0.0053312476104758, -0.0089747540582184], [0.0029369210751905, 4.190469820724521, -1.475057516049803], [0.0074627556858452, 0.272120779530017, 4.439731140033747]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.827672834023348, -0.0059624152707438306, -0.0081135837293313], [0.0014508977469721977, 4.338838958856927, -2.002350256334812], [0.008502793780821225, -0.15823339403249786, 4.775417801463713]], "pbc": [true, true, true... | 0.003396 | 0.003715 | [
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... | 6 | 6 | 0.216629 | 0.083556 | 0.200087 | 0.066294 | mattergen | mattergen_base |
mtgn_982086_Al1Te1Cl1 | Al1 Te1 Cl1 | Al3 Te3 Cl3 | R3m | 160 | 0.001854 | 2025-12-09 18:10:18 | 1,064 | 2.468143 | 2.502829 | 2.166848 | 0.034685 | 0.335981 | 0.301295 | 0.335981 | -11.507903 | 0.011466 | 0.012326 | 0.005469 | -11.525437 | 0.031915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9579381388333217, -0.0021748669709725, 1.1264941716063996], [1.8156738178205414, 3.5131479436543964, 1.1349700253471102], [0.1233184678583422, 0.0905498219193625, 6.9087122895781885]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.008460365949943, -0.003033073320953059, 1.1529554288868746], [1.8403222219827362, 3.560391084373316, 1.153862058456406], [0.05386874054274068, 0.03330684896017513, 7.311488703814535]], "pbc": [true, true, true], "a": ... | 0.009754 | 0.012326 | [
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0.047984... | 6 | 6 | 0.125203 | 0.032881 | 0.124245 | 0.051765 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3286885_Na1H1S1 | Na1 H1 S1 | Na2 H2 S2 | Cm | 8 | 0.011691 | 2025-12-09 17:27:45 | 1,064 | 1.959801 | 1.936573 | 1.967921 | 0.023227 | 0.031348 | 0.008121 | 0.031348 | -10.888676 | 0.004312 | 0.00395 | 0.00376 | -10.810356 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8310916239534505, 0.0114058411328858, -2.016743345625275], [-0.625641395181149, 3.7108132801546527, -1.171294497927332], [-0.4163739013004999, -0.3165916721367951, 3.852724154712603]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.583445095453665, 0.010374326127646476, -1.888546986009573], [-0.523081094485499, 3.888962190811172, -0.976635843244796], [0.04803930925843402, 0.09116717698282102, 4.4395468020590485]], "pbc": [true, true, true], "a":... | 0.004007 | 0.004312 | [
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mtgn_3675785_Mn1Ni1H2 | Mn1 Ni1 H2 | Mn1 Ni1 H2 | P4/mmm | 123 | 0.008649 | 2025-12-09 19:02:41 | 1,064 | 4.535278 | 4.535472 | 2.467386 | 0.000194 | 2.068086 | 2.067892 | 2.068086 | -20.894374 | 4.077027 | 4.076985 | 5.249057 | -21.716415 | 0.000469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.591840894025625, -0.0012697840222419, 0.0008951631323536], [0.001339718138041, 2.5918100700104083, 0.000181315269196], [-0.0012705894873278, -0.000209401864535, 3.6859354415779526]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7083535328782613, -0.0009718527164615911, 0.001097073698662295], [0.001755005852147772, 2.708398404494175, 0.00020364844152853404], [-0.001105157926773363, -0.00020025089817425862, 3.873762211739637]], "pbc": [true, t... | 4.467689 | 5.249057 | [
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mtgn_2869684_Pt1Cl2 | Pt1 Cl2 | Pt2 Cl4 | C2/m | 12 | 0.003015 | 2025-12-09 18:23:09 | 1,064 | 2.725986 | 2.066406 | 2.604855 | 0.65958 | 0.538449 | 0.121131 | 0.65958 | -10.689244 | 0.024487 | 0.015316 | 0.045511 | -10.792985 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3296339681911435, 0.0102229104764803, 0.9051594935063014], [1.4792976112291372, 3.4107168826371637, 1.2848501641582426], [0.0739363599926826, -0.2292786243949719, 6.284437641785666]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3144946789677134, 0.010429581494414284, 0.9067538580981518], [1.3757449476343186, 4.476446922882872, 1.6281475228220852], [-0.06173685086788492, 0.2277347697851691, 6.784599335238929]], "pbc": [true, true, true], "a":... | 0.028438 | 0.045511 | [
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0.078726115... | 6 | 6 | 1.226706 | 0.186799 | 1.409843 | 0.26536 | mattergen | mattergen_base |
mtgn_607321_Ti1Be1Pt2 | Ti1 Be1 Pt2 | Ti1 Be1 Pt2 | P4/mmm | 123 | -0.00297 | 2025-12-09 19:02:50 | 1,064 | 6.208068 | 6.208822 | 4.403376 | 0.000754 | 1.805446 | 1.804692 | 1.805446 | -27.108131 | 3.3763 | 3.372057 | 2.461487 | -27.166628 | 0.002557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.752103697184294, 0.0005672430866862, -0.0004758814887549], [-0.0004336726059046, 2.7519727643841434, -7.64706342381e-05], [0.0008456214868844, -0.0002128999174679, 6.784233678582617]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.802973927870093, 0.0004832485318238406, -0.0005139228752299266], [-0.0005361554168966893, 2.802855365960313, 1.5717454338689198e-05], [0.0007846539570506151, 1.4870386739195161e-05, 6.876583190040971]], "pbc": [true, ... | 3.069948 | 3.3763 | [
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0.004728673... | 6 | 6 | 0.856734 | 3.142757 | 0.784769 | 2.815241 | mattergen | mattergen_base |
mtgn_3507562_Ba1Cd1P1H1 | Ba1 Cd1 P1 H1 | Ba1 Cd1 P1 H1 | P3m1 | 156 | 0.003213 | 2025-12-09 18:51:43 | 1,064 | 3.947965 | 3.947542 | 3.257734 | 0.000424 | 0.689808 | 0.690232 | 0.690232 | -13.779107 | 0.156942 | 0.156477 | 0.052245 | -13.886553 | 0.015489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439654560352237, -0.0045567632615135, 0.0025814014217489], [-2.2161312607519186, 3.84794341812075, 0.0024162601293938], [-0.0027312304900318, -0.0032197024968699, 5.1184039017520035]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536242316930106, -0.005149925025708152, 0.002729495355615923], [-2.2647733878932206, 3.930423166273374, 0.0015665698782162606], [-0.002543510434738259, -0.004246128099458103, 4.988519866558984]], "pbc": [true, true, t... | 0.121888 | 0.156942 | [
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mtgn_1355030_Rb1Sr1S1Br1 | Rb1 Sr1 S1 Br1 | Rb3 Sr3 S3 Br3 | R3m | 160 | null | 2025-12-09 18:49:04 | 1,064 | 1.956941 | 1.957529 | 1.944638 | 0.000588 | 0.012891 | 0.012303 | 0.012891 | -15.652677 | 0.00442 | 0.004444 | 0.004217 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.280237828673886, -0.0012376784942572, 1.1662425747516496], [1.9815080647812686, 3.7936146379837314, 1.1671329260237868], [-0.0078667403543276, -0.0049394882523144, 8.459877943434611]], "pbc": [true, true, true], "a": ... | null | 0.00436 | 0.004444 | null | [
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0.0... | null | 6 | null | null | 0.156248 | 0.026964 | mattergen | mattergen_base |
mtgn_3381351_Ce1Pt2 | Ce1 Pt2 | Ce2 Pt4 | I4/mmm | 139 | null | 2025-12-09 18:24:57 | 1,064 | 4.104404 | 4.226546 | 4.152921 | 0.122142 | 0.073625 | 0.048517 | 0.122142 | -20.665468 | 4.170471 | 4.000737 | 3.916038 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.396334741320685, -0.0030638453738481, -1.3239950364266648], [-0.513642581320082, 3.3589279871503828, -1.3167996308636365], [0.0121750941071793, 0.0260975250496339, 5.105722113217938]], "pbc": [true, true, true], "a": ... | null | 4.029082 | 4.170471 | null | [
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0.121187... | null | 6 | null | null | 0.495858 | 2.974853 | mattergen | mattergen_base |
mtgn_3378732_V1Br2 | V1 Br2 | V3 Br6 | R-3m | 166 | 0.002677 | 2025-12-09 18:12:45 | 1,064 | 1.963409 | 2.08831 | 2.386785 | 0.1249 | 0.298475 | 0.423375 | 0.423375 | -13.752868 | 1.378215 | 1.209974 | 0.582101 | -14.889887 | 0.065017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.298969832271145, -0.0116093622238423, 0.902210951068027], [1.514639902415619, 2.927613872860072, 0.9104754013990618], [-0.1009876210073877, -0.064900061525983, 6.814529792889517]], "pbc": [true, true, true], "a": 3.42... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7038699213367523, -0.0003391382659787249, 1.0103561509969836], [1.711391491366599, 3.28236183647984, 1.0210834298582625], [0.007429295206107478, 0.005237077731054422, 7.187564515994958]], "pbc": [true, true, true], "a... | 1.056763 | 1.378215 | [
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0.073209039... | 6 | 6 | 0.24631 | 0.130596 | 0.443885 | 0.29614 | mattergen | mattergen_base |
mtgn_984383_Bi1Te1Cl1 | Bi1 Te1 Cl1 | Bi3 Te3 Cl3 | R3m | 160 | 0.001936 | 2025-12-09 17:56:55 | 1,064 | 3.541916 | 3.578765 | 3.145524 | 0.036849 | 0.433242 | 0.396392 | 0.433242 | -10.636325 | 0.050707 | 0.050618 | 0.036337 | -10.62427 | 0.045086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.113941631219515, 0.0027170235564355, 1.2152331023355476], [1.8741718950744046, 3.6635583653166077, 1.2115453498326443], [0.2140402517955426, 0.1238301665490467, 6.821904812342051]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.115279675167805, 0.0033156786234318737, 1.214493733851143], [1.874808683533221, 3.6644801827089015, 1.212520108277529], [-0.01623212145373897, -0.013293808938299245, 7.598020299124198]], "pbc": [true, true, true], "a"... | 0.045887 | 0.050707 | [
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0.02594... | [
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0.033... | 6 | 6 | 0.570567 | 0.070188 | 0.602552 | 0.053049 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3701960_Ba1W1F6_replaced_CaCrCl | Ca1 Cr1 Cl6 | Ca4 Cr4 Cl24 | Fm-3m | 225 | null | 2025-12-09 15:14:05 | 1,064 | 2.349786 | 2.349651 | 2.350171 | 0.000135 | 0.00052 | 0.000385 | 0.00052 | -31.854778 | 0.185187 | 0.185091 | 0.184667 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.064248255407475, -0.0024867518852741, 3.523273916700135], [2.024763361727877, 5.721050897615475, 3.51899569579627], [-0.0101920151405058, -0.0020867486084263, 7.015790915656499]], "pbc": [true, true, true], "a": 7.013... | null | 0.184982 | 0.185187 | null | [
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-0.025... | null | 6 | null | null | 0.041962 | 0.004757 | mattergen | null |
mtgn_728208_Rb1N1O2 | Rb1 N1 O2 | Rb2 N2 O4 | Imm2 | 44 | 0.004681 | 2025-12-09 18:38:48 | 1,064 | 1.714967 | 1.566846 | 1.52286 | 0.148121 | 0.043986 | 0.192107 | 0.192107 | -22.849012 | 0.003353 | 0.002202 | 0.001477 | -22.899826 | 0.010404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.706073247855045, 0.6166537715208746, 1.9635914388715907], [2.4021803410478246, 4.106694054285618, 1.970473443846162], [0.6408251561176096, 0.41353944496939, 5.05114759306875]], "pbc": [true, true, true], "a": 5.136446... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.782188025018294, 0.5236485067657811, 1.9024038645515933], [2.3452030346182817, 4.2151032577389, 1.9101595502295294], [0.6442466721581023, 0.41690545086684205, 4.889592124506314]], "pbc": [true, true, true], "a": 5.173... | 0.002344 | 0.003353 | [
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-0.04028... | 7 | 7 | 0.250827 | -0.005722 | 0.245988 | -0.008228 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_620046_Cr1Ni2 | Cr1 Ni2 | Cr2 Ni4 | Immm | 71 | 0.000004 | 2025-12-09 17:54:35 | 1,064 | 6.002218 | 7.789255 | 6.329119 | 1.787038 | 1.460136 | 0.326902 | 1.787038 | -20.444982 | 4.51244 | 4.253552 | 3.809456 | -21.219503 | 0.002083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0059130587859901, 0.0139229045522063, -2.421830160188395], [-3.555304060731778, 0.0074734351598524, -0.0079629436237335], [-1.7673538402432591, 3.664179244872601, -1.1949261995555653]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.005900691278419129, 0.012800488376167093, -2.4685845066138294], [-3.5536655981418352, 0.0073030966588347535, -0.00812458626271798], [-1.766263820999457, 3.7165376492511224, -1.2159946215912327]], "pbc": [true, true, t... | 4.191816 | 4.51244 | [
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-0.065456930... | 6 | 6 | 1.373893 | 1.292607 | 1.431976 | 1.144219 | mattergen | chemical_system_energy_above_hull |
mtgn_3159418_Ga1H1S1 | Ga1 H1 S1 | Ga3 H3 S3 | R3m | 160 | 0.014937 | 2025-12-09 18:03:29 | 1,064 | 2.34703 | 2.35876 | 2.1647 | 0.011731 | 0.19406 | 0.182329 | 0.19406 | -11.463336 | 0.006902 | 0.006995 | 0.005313 | -11.701212 | 0.045313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.454591285606142, -0.0041140386773565, 1.0807242651558042], [1.5614416878457105, 3.0822944012130598, 1.0781997899624243], [0.1915413696044493, 0.1258594307986338, 5.415509953431495]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4707248858963777, -0.00414177543250144, 1.088628750568112], [1.5697373492346571, 3.0972736799009164, 1.0828515722107315], [0.04547834687584966, 0.030836385087231508, 5.926310994658264]], "pbc": [true, true, true], "a"... | 0.006403 | 0.006995 | [
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-0.01... | 6 | 6 | 0.120901 | 0.075704 | 0.122717 | 0.077282 | mattergen | mattergen_base |
mtgn_3489247_Nb1Pd2Pt1 | Nb1 Pd2 Pt1 | Nb2 Pd4 Pt2 | I-4m2 | 119 | -0.000086 | 2025-12-09 18:35:54 | 1,064 | 6.315994 | 6.230016 | 5.594852 | 0.085977 | 0.635165 | 0.721142 | 0.721142 | -28.844221 | 1.86555 | 1.784434 | 2.058875 | -28.541374 | 0.000434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5764711773709137, -0.0041417796093215, -1.568133854509699], [-0.6907122555018778, 3.5081378128935268, -1.5701629568274875], [-0.0127207838356588, -0.0127272189676786, 4.828219295631931]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6285066245402056, -0.0010417277231643879, -1.59160491781796], [-0.6980869854384187, 3.5617185528155995, -1.5946424294431834], [-0.006904578066736751, -0.006964597595233422, 4.914182155200343]], "pbc": [true, true, tru... | 1.902953 | 2.058875 | [
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0.09424312092... | 6 | 6 | 1.262345 | 2.723026 | 1.096764 | 2.697529 | mattergen | mattergen_base |
mtgn_3135142_Ba2Sr1Pd1 | Ba2 Sr1 Pd1 | Ba4 Sr2 Pd2 | Immm | 71 | -0.000006 | 2025-12-09 18:41:45 | 1,064 | 3.170912 | 3.224116 | 2.873606 | 0.053204 | 0.35051 | 0.297306 | 0.35051 | -12.047539 | 2.628361 | 3.096663 | 3.375324 | -12.035837 | 0.015425 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.558285443750385, -0.0082230886173905, 0.0011362247093828], [-2.2818620594004186, 6.6855211283413585, -3.0459509967315714], [-0.0004274035310375, -0.0210811110536038, 6.125380175119112]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665408000928676, -0.002528924184267046, 0.0011138204789161686], [-2.3267172199455604, 6.8561394669836515, -3.07967065859746], [-0.0005022135145379083, -0.008517158579827317, 6.2225277252261515]], "pbc": [true, true, t... | 3.033449 | 3.375324 | [
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mtgn_3518792_Rb1Tl1O1 | Rb1 Tl1 O1 | Rb1 Tl1 O1 | P3m1 | 156 | 0.026599 | 2025-12-09 17:54:53 | 1,064 | 2.614505 | 2.614601 | 2.538864 | 0.000096 | 0.075737 | 0.075641 | 0.075737 | -10.795026 | 0.023159 | 0.023178 | 0.042775 | -10.877866 | 0.010066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6969387341610638, 0.0014713139341628, 0.0012095473761918], [-1.8502889554440443, 3.2005850295447273, -0.0012592662167927], [-0.0014819438510903, 0.0035618701118358, 6.2218022903059405]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8030985475040744, 0.0015113457172826656, 0.0024116351777334864], [-1.903423307302813, 3.2927865532926175, -0.0021204467592332863], [0.00046693951803862527, 0.003176035140550373, 6.352119813139173]], "pbc": [true, true... | 0.029704 | 0.042775 | [
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... | 6 | 6 | -0.012547 | 0.40457 | -0.116586 | 0.294019 | mattergen | mattergen_base |
mtgn_2943648_Sc2S1 | Sc2 S1 | Sc2 S1 | P-3m1 | 164 | -0.001023 | 2025-12-09 18:10:16 | 1,064 | 2.841066 | 2.840457 | 3.48967 | 0.000608 | 0.649213 | 0.648605 | 0.649213 | -20.231271 | 2.417262 | 2.41785 | 2.52733 | -20.504414 | 0.008279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5005556010909507, 0.0056147463825833, 0.000209644652318], [-1.7550251201478797, 3.0291266869735636, -0.0047622874004937], [0.0005609274439038, 0.0092741135188044, 5.6590285741555775]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5639525655128756, 0.004756237870253817, 0.0006439430965495476], [-1.7876387968935827, 3.0827479913201232, -0.005816767182540668], [0.0012745248028779167, 0.007962662170194246, 5.713795773845669]], "pbc": [true, true, ... | 2.454147 | 2.52733 | [
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0.0313052196... | 6 | 6 | 0.738122 | 2.94468 | 0.713635 | 2.949814 | mattergen | mattergen_base |
mtgn_759803_Ga1Te1I1 | Ga1 Te1 I1 | Ga3 Te3 I3 | R3m | 160 | 0.002892 | 2025-12-09 17:43:28 | 1,064 | 3.070634 | 3.192579 | 3.056586 | 0.121944 | 0.135993 | 0.014048 | 0.135993 | -8.787944 | 0.105809 | 0.222845 | 0.061785 | -8.925791 | 0.034895 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.05169573660477, -0.0241295233323551, -1.0490835689671185], [-2.1463299901624366, 3.590985571614131, -0.0430024011023592], [-0.2323540750382961, -0.0477144384481711, 7.452588006074006]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.11733991016875, -0.011684083364252161, -0.9747873056338918], [-2.1829882838471715, 3.6230806620467577, -0.09006185284906358], [-0.00913023922799686, -0.008781146333596838, 7.780456119866302]], "pbc": [true, true, true... | 0.130146 | 0.222845 | [
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0.04596... | 1 | 1 | 0.165984 | 0.095436 | 0.187546 | 0.138167 | mattergen | mattergen_base |
mtgn_3484793_Rb1O2 | Rb1 O2 | Rb2 O4 | Immm | 71 | 0.004856 | 2025-12-09 17:27:20 | 1,064 | 1.290546 | 1.434706 | 1.363932 | 0.14416 | 0.070774 | 0.073385 | 0.14416 | -13.150335 | 0.033319 | 0.02795 | 0.03017 | -13.420296 | 0.006937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.98772925371142, 0.0057687903968803, 2.3451777994567626], [1.6871223508422488, 3.752652824502342, 1.698521919870567], [0.0694453406527245, 0.0875026514145931, 4.446750784799375]], "pbc": [true, true, true], "a": 4.6262... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9994645484195592, 0.0037063298116335503, 2.3479427345713377], [1.733606031092215, 3.7993606266954156, 1.6264167992243903], [0.050892982380068535, -0.004480669834463805, 4.48387843667957]], "pbc": [true, true, true], "... | 0.03048 | 0.033319 | [
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mtgn_1294257_In2H2 | In2 H2 | In2 H2 | P-1 | 2 | 0.018097 | 2025-12-09 19:32:01 | 1,064 | 2.034207 | 2.220732 | 3.197943 | 0.186525 | 0.977211 | 1.163736 | 1.163736 | -11.461669 | 1.835211 | 2.704783 | 0.16595 | -11.934576 | 0.029272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0242084877133415, 0.1105265213049957, -0.4057275093298549], [0.1610679019459642, 3.0749578789279255, -0.4385955549160224], [-0.2717399512952306, -0.1598198247259441, 9.325605720576885]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0964752188107534, 0.036583914756686486, -0.3735531121018338], [0.084569661197148, 3.0849265795191725, -0.45251381199887303], [-0.1389934537519294, -0.1616218485635231, 9.597407579004486]], "pbc": [true, true, true], "... | 1.568648 | 2.704783 | [
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mtgn_3346564_Mn1Cr1Ir2 | Mn1 Cr1 Ir2 | Mn1 Cr1 Ir2 | Pmm2 | 25 | -0.002593 | 2025-12-09 19:07:21 | 1,064 | 7.290213 | 6.802183 | 6.896717 | 0.48803 | 0.094534 | 0.393496 | 0.48803 | -37.045179 | 2.117099 | 4.585138 | 2.55531 | -37.303654 | 0.00234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6435621102106563, 8.18574358767e-05, 0.0010123636544837], [-0.0001343270076015, 4.147278355757485, 0.0006185325327757], [-0.0016266320123308, -0.0003462460221598, 4.543760335014576]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7151810867068646, 8.18668326812289e-05, 0.0011089319184224191], [-0.00014106029380062603, 4.207279463096578, 0.0005731963320140212], [-0.0015243969050921626, -0.0004091703285083887, 4.600182852891832]], "pbc": [true, ... | 3.085849 | 4.585138 | [
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mtgn_3611969_Sr1Pt1S2 | Sr1 Pt1 S2 | Sr2 Pt2 S4 | Immm | 71 | null | 2025-12-09 19:16:39 | 1,064 | 4.422714 | 3.119804 | 3.470174 | 1.30291 | 0.35037 | 0.95254 | 1.30291 | -20.314514 | 0.602164 | 0.251154 | 0.238763 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.531812349814049, -0.0027872509532589, -1.2713472555075132], [-1.0543360307620195, 4.921745280298695, -2.9394015839215872], [-0.1441994455861948, -0.4312177703687398, 5.138699781910084]], "pbc": [true, true, true], "a"... | null | 0.364027 | 0.602164 | null | [
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0.113... | null | 6 | null | null | 1.723452 | 0.350796 | mattergen | mattergen_base |
mtgn_3585105_Hf1Ti1Nb1Pb1 | Hf1 Ti1 Nb1 Pb1 | Hf1 Ti1 Nb1 Pb1 | P4mm | 99 | null | 2025-12-09 19:24:46 | 1,064 | 4.494517 | 4.494694 | 5.603092 | 0.000177 | 1.108398 | 1.108575 | 1.108575 | -31.667942 | 2.780877 | 2.778754 | 2.222237 | -31.867901 | 0.00693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5000473559781717, -0.0095198824335917, 0.004635829307647], [0.0095231600585189, 3.4994165967268347, 0.004896532518263], [-0.0082704795331108, -0.00897363625188, 6.348325415879978]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5603024639868504, 0.007345298242333451, 0.004921220116744949], [0.026720251706335043, 3.5609428794377296, 0.005210020616599479], [-0.00811435806941003, -0.00879055110070231, 6.482605103169471]], "pbc": [true, true, tr... | 2.593956 | 2.780877 | [
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mtgn_3658247_Be2P1H1 | Be2 P1 H1 | Be4 P2 H2 | Imm2 | 44 | 0.009444 | 2025-12-09 19:11:49 | 1,064 | 3.052061 | 3.05072 | 3.074427 | 0.001341 | 0.023707 | 0.022366 | 0.023707 | -16.770095 | 0.01327 | 0.013898 | 0.014214 | -16.882254 | 0.017582 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.120733704427429, -0.0039874462018556, -1.5198428148996463], [-1.844799535491514, 3.422208645832102, 0.1680431720886698], [-0.03521705844239, -0.0257134845286674, 3.8915295840508186]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.101043578411367, -0.0037109806361806177, -1.509968359962386], [-1.8627304084500067, 3.4946418531211405, 0.10542228229684625], [0.011952972457285653, -0.07535409618250818, 3.9627912895214026]], "pbc": [true, true, true... | 0.013794 | 0.014214 | [
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-0.0072236... | 6 | 6 | 0.271528 | 0.249372 | 0.300712 | 0.227167 | mattergen | mattergen_base |
mtgn_3689034_Ca2Ir1C2 | Ca2 Ir1 C2 | Ca2 Ir1 C2 | P-3m1 | 164 | -0.019899 | 2025-12-09 19:30:20 | 1,064 | 4.380735 | 2.70965 | 2.722107 | 1.671085 | 0.012458 | 1.658628 | 1.671085 | -32.476793 | 0.505509 | 1.798111 | 1.804209 | -32.95583 | 0.001923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.293916148118181, 0.0356327392822418, -0.0474696437197558], [-0.040749474854273, 3.849652207060778, -2.2566422423538994], [0.0348003906309994, 0.0275091334657064, 4.4624399213463075]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.292974988755408, 0.04019278807650864, -0.04582357572092943], [-0.03933717892785398, 3.948819147916562, -2.3123309698011973], [0.03718026908227028, 0.028789421880090343, 4.573474720981433]], "pbc": [true, true, true], ... | 1.369276 | 1.804209 | [
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0.1217... | 6 | 6 | 0.596614 | 0.605772 | 0.602449 | 0.571484 | mattergen | mattergen_base |
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