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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_983842_Sr3Sb1S4 | Sr3 Sb1 S4 | Sr3 Sb1 S4 | Pm-3m | 221 | null | 2025-12-13 13:41:22 | 1,064 | 0.522935 | 0.523012 | 0.523056 | 0.000077 | 0.000044 | 0.000121 | 0.000121 | -38.060368 | 4.195743 | 4.19704 | 4.19745 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9619352515355555, 0.0008747682759909, 0.003120541927817], [-0.0004360268975097, 5.961655915478222, 0.0015560243246681], [-0.0019190780417884, -0.0009218795672296, 5.961407986940428]], "pbc": [true, true, true], "a": 5... | null | 4.196744 | 4.19745 | null | [
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0.08304... | null | 6 | null | null | 0.119797 | -0.014344 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3384347_Ba2Ni2O4 | Ba2 Ni2 O4 | Ba2 Ni2 O4 | P4/nmm | 129 | 0.049401 | 2025-12-13 14:48:14 | 1,064 | 1.416278 | 1.417051 | 1.754916 | 0.000773 | 0.337866 | 0.338639 | 0.338639 | -46.813194 | 3.138191 | 3.134539 | 0.57544 | -43.213654 | 0.007492 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.849441985639008, 0.0005055884137238, 0.0005164914884262], [-0.0001653929372109, 3.8498057841591677, 0.0005757761900601], [-0.0004501286923095, -0.0013450596237041, 7.877986734429472]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.974750815504975, 0.0003477635165534155, 0.0006522812457545446], [-0.00034505408947028705, 3.975396367689059, 0.000330074994698684], [-0.0001703036147891886, -0.0018979478866901606, 7.816158893572112]], "pbc": [true, t... | 2.282723 | 3.138191 | [
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-0.0... | 6 | 6 | 0.340476 | 0.087202 | 0.243819 | 0.075121 | mattergen | mattergen_base |
mtgn_3043686_Cs2Sb1Br5 | Cs2 Sb1 Br5 | Cs4 Sb2 Br10 | I4mm | 107 | 0.001405 | 2025-12-13 14:15:11 | 1,064 | 2.068252 | 2.018502 | 2.013095 | 0.04975 | 0.005408 | 0.055157 | 0.055157 | -24.194635 | 0.008147 | 0.007184 | 0.007079 | -24.198311 | 0.012332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.963918192003462, -0.0376976930742194, -3.3036242877217545], [-4.169362525614909, 6.388043170416661, -1.0928952355878512], [-0.0294114790065153, 0.0379213597630173, 7.709021701642712]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.048333292357016, 0.11534487506644762, -3.2288581946246517], [-4.181970501498838, 6.404449601023357, -1.2842617070113767], [0.0737311680484777, -0.11814316919020744, 7.752675869954578]], "pbc": [true, true, true], "a":... | 0.00747 | 0.008147 | [
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-0.037... | 6 | 6 | 0.09608 | -0.004178 | 0.102634 | -0.004839 | mattergen | mattergen_base |
mtgn_2888787_Cd1Te1Br6 | Cd1 Te1 Br6 | Cd3 Te3 Br18 | R3 | 146 | 0.000315 | 2025-12-13 14:07:18 | 1,064 | 2.645889 | 2.650516 | 2.620991 | 0.004627 | 0.029525 | 0.024898 | 0.029525 | -18.129491 | 0.020674 | 0.020807 | 0.01984 | -18.442923 | 0.040167 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.217300046461966, 0.0036200277386034, 2.9919091320778857], [2.3833877121223868, 5.741395979800071, 2.996600307129874], [0.2131967694781367, 0.1405757628800701, 7.516339480629271]], "pbc": [true, true, true], "a": 6.899... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.318967906385251, 0.0017499512147885626, 3.0393157494585226], [2.4208004319739587, 5.828908138715076, 3.0436329983571913], [-0.0002747312303895196, -0.0034966413957560638, 8.086125410109746]], "pbc": [true, true, true]... | 0.02044 | 0.020807 | [
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0.02914456... | 6 | 6 | 0.092243 | 0.015321 | 0.116074 | 0.030871 | mattergen | mattergen_base |
mtgn_3051820_Sr4Bi1S1I2 | Sr4 Bi1 S1 I2 | Sr4 Bi1 S1 I2 | P2/m | 10 | null | 2025-12-13 14:46:58 | 1,064 | 2.725039 | 2.541726 | 2.434118 | 0.183313 | 0.107608 | 0.290922 | 0.290922 | -28.78807 | 0.370729 | 0.208736 | 0.182838 | -29.590204 | 0.013229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6474221918381, -0.0002396414500397, 0.00053068114706], [-0.0012935950985822, 7.521218216221346, -2.617795285039079], [0.0002498555165009, -0.0268070766848699, 8.106138973610214]], "pbc": [true, true, true], "a": 4.647... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.668218705558352, 0.0002918425858073343, 0.00022608992718182213], [-0.00025243505261882186, 7.759340655132601, -2.654240873150998], [-0.0003436966693822285, 0.07373918103427067, 8.510066009735608]], "pbc": [true, true,... | 0.254101 | 0.370729 | [
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0.033326287905... | 6 | 6 | 0.200716 | 0.479322 | 0.170823 | 0.548756 | mattergen | mattergen_base |
mtgn_3617750_Li2Zn1Ge1S4 | Li2 Zn1 Ge1 S4 | Li4 Zn2 Ge2 S8 | I-4 | 82 | 0.000362 | 2025-12-13 14:30:09 | 1,064 | 2.424926 | 2.428574 | 2.445747 | 0.003647 | 0.017173 | 0.020821 | 0.020821 | -33.007256 | 0.008268 | 0.008379 | 0.008893 | -33.319641 | 0.008294 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.973586864054175, -0.0006793936930826, -2.396477983692328], [-1.155322524313758, 4.837223010953223, -2.3969220845356762], [0.0564146615678086, 0.0722804443329959, 6.476132757938687]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.002264394364905, -0.00013020973719518722, -2.4099132828443164], [-1.161485120303424, 4.8650793408662025, -2.410440641824923], [0.10109795755985652, 0.12879305805802044, 6.6044750941646795]], "pbc": [true, true, true],... | 0.008514 | 0.008893 | [
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0.024... | 6 | 6 | 0.063433 | 0.029211 | 0.059338 | 0.042298 | mattergen | mattergen_base |
mtgn_793799_Ti2Nb2As1P1C2 | Ti2 Nb2 As1 P1 C2 | Ti2 Nb2 As1 P1 C2 | P3m1 | 156 | null | 2025-12-13 15:28:51 | 1,064 | 5.258432 | 5.258799 | 5.051391 | 0.000367 | 0.207407 | 0.207041 | 0.207407 | -71.247255 | 3.016755 | 3.01915 | 4.719561 | -71.132088 | 0.002753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2305584223088446, 0.0003853857675024, -0.0005406892872176], [-1.615350693121259, 2.7974744205593742, 3.14651302215e-05], [0.0020985488186047, 0.0010336744209886, 11.668152401922445]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.27194373859823, 0.0004980338706666949, -0.0004423833206779994], [-1.6359509873654186, 2.8332327001218838, -2.7948174654023832e-05], [0.0024953630541126393, 0.0010144161928850308, 11.727440066080728]], "pbc": [true, tr... | 3.585155 | 4.719561 | [
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0.18431963812... | [
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0.1893348028... | 6 | 6 | 0.974586 | 2.558155 | 1.028313 | 2.630235 | mattergen | mattergen_base |
mtgn_1281733_Na2Fe1Ir1O4 | Na2 Fe1 Ir1 O4 | Na2 Fe1 Ir1 O4 | P2/m | 10 | 0.012367 | 2025-12-13 15:10:56 | 1,064 | 3.006195 | 2.848136 | 2.359655 | 0.158058 | 0.488481 | 0.64654 | 0.64654 | -48.591486 | 0.910553 | 0.836529 | 0.183226 | -47.056938 | 0.027597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.077942928988792, 0.0002638711037231, -0.000725404238311], [-0.0007010038551353, 5.081091512861914, -1.6927804668364845], [0.0011755994855498, -0.0997715319504236, 5.278124600797578]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.147389337505916, 0.000321484422338401, -0.000661299735791822], [-0.0006658463519887941, 5.105954061820579, -1.7145722258549785], [0.001387880132943707, -0.010503748669170533, 5.617177106029308]], "pbc": [true, true, t... | 0.643436 | 0.910553 | [
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-0.02208... | 6 | 6 | 0.815048 | 0.140496 | 0.655056 | 0.10067 | mattergen | mattergen_base |
mtgn_3645825_Ba4P1S2Cl1 | Ba4 P1 S2 Cl1 | Ba8 P2 S4 Cl2 | I-4m2 | 119 | 0.003884 | 2025-12-13 15:03:27 | 1,064 | 2.694044 | 2.69827 | 2.731524 | 0.004227 | 0.033254 | 0.037481 | 0.037481 | -37.79715 | 0.230805 | 0.250327 | 0.331701 | -37.87542 | 0.006026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.902916188528758, 0.000266953060314, -2.6424553026658155], [-1.1811650414568793, 5.7841451491860285, -2.641652099019493], [-0.0098081133205217, -0.0123500926227075, 7.897894771836358]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.941277611511545, -0.00029754124301180677, -2.6590341166042673], [-1.1893305497756754, 5.821475037426567, -2.658079707630356], [-0.018761588970540324, -0.02311666996455496, 7.927580539242698]], "pbc": [true, true, true... | 0.270945 | 0.331701 | [
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0.... | 6 | 6 | 0.053537 | 0.140802 | 0.052808 | 0.134009 | mattergen | mattergen_base |
mtgn_3294676_Ba2Na1Au1O4 | Ba2 Na1 Au1 O4 | Ba4 Na2 Au2 O8 | I4/mmm | 139 | -0.009087 | 2025-12-13 14:16:15 | 1,064 | 2.309218 | 2.239679 | 2.235836 | 0.069538 | 0.003843 | 0.073382 | 0.073382 | -42.326841 | 0.009246 | 0.007925 | 0.007849 | -42.411507 | 0.000508 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14320097890641, 0.0071513966483651, -2.379756954587295], [-3.039607355797093, 4.69599080607504, -0.9046992650168647], [0.0060159375257983, -0.0130909393430369, 5.666514677435676]], "pbc": [true, true, true], "a": 5.66... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.190018404753233, 0.0030793970655231453, -2.4043426404222235], [-3.068274746091682, 4.740292045601643, -0.9080369792694507], [0.003467989229358847, -0.008735300053301814, 5.719420762310604]], "pbc": [true, true, true],... | 0.00834 | 0.009246 | [
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-0.... | 6 | 6 | 0.279145 | 0.224113 | 0.257424 | 0.193226 | mattergen | mattergen_base |
mtgn_3061580_Al1Ga3Sb4 | Al1 Ga3 Sb4 | Al1 Ga3 Sb4 | Pm | 6 | 0.00014 | 2025-12-13 15:45:33 | 1,064 | 4.157811 | 3.843708 | 3.970956 | 0.314103 | 0.127248 | 0.186855 | 0.314103 | -30.224655 | 0.818592 | 0.283008 | 0.784471 | -30.606272 | 0.001014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.361987931719806, 0.0023770896713399, -0.0006254604914721], [-0.0034620987778706, 7.181384153190671, 0.0030493634701418], [0.001273363298115, -0.0039755964714991, 7.537929813797809]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.399851621726023, 0.002411078096981763, -0.00042429708649622356], [-0.003455615179241596, 7.217430135097197, 0.005032771710246389], [0.0016382446784407075, -0.0019388989914544907, 7.588514462310924]], "pbc": [true, tru... | 0.62869 | 0.818592 | [
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mtgn_2940272_Li2Tl1Sb1S4 | Li2 Tl1 Sb1 S4 | Li4 Tl2 Sb2 S8 | I-42m | 121 | 0.003418 | 2025-12-13 15:01:12 | 1,064 | 2.749318 | 2.722423 | 2.711874 | 0.026896 | 0.010548 | 0.037444 | 0.037444 | -31.960382 | 0.027407 | 0.02619 | 0.025739 | -31.957626 | 0.005975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6953294889472605, 0.0057231878672801, -2.8910305660881357], [-3.5582008633510833, 5.26988057182417, -0.6119047408977899], [0.0020635396306972, 0.0046534364793576, 6.385632088983904]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.762730127502198, -0.034723057527970336, -2.953884266421903], [-3.611671113333297, 5.347366709371386, -0.5737240382272062], [-0.023343725675447787, 0.0441402007268807, 6.4745084888114315]], "pbc": [true, true, true], "... | 0.026445 | 0.027407 | [
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0.004... | 6 | 6 | 0.084918 | -0.012056 | 0.082644 | -0.007865 | mattergen | mattergen_base |
mtgn_719669_Cs2Rb1Sb1O4 | Cs2 Rb1 Sb1 O4 | Cs2 Rb1 Sb1 O4 | P1 | 1 | 0.002364 | 2025-12-13 14:05:29 | 1,064 | 1.800753 | 1.793129 | 1.79611 | 0.007624 | 0.002981 | 0.004643 | 0.007624 | -38.90065 | 0.003499 | 0.003458 | 0.003452 | -38.967045 | 0.017066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.688419381719703, 0.0123596836695729, 3.012288338780021], [1.6948742870015712, 5.51612195077985, 3.323157409352315], [-0.0153982649300971, 0.0396485660410744, 6.675264672019934]], "pbc": [true, true, true], "a": 6.4367... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.761613416736336, -0.016233979186039426, 3.0445582930128485], [1.6723127112136877, 5.5488112942562, 3.3898797487797325], [-0.013375654165573929, 0.07983941879515165, 6.742212184189003]], "pbc": [true, true, true], "a":... | 0.003469 | 0.003499 | [
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mtgn_3040480_Y2Co2As2H2 | Y2 Co2 As2 H2 | Y2 Co2 As2 H2 | P4/nmm | 129 | 0.005419 | 2025-12-13 14:48:46 | 1,064 | 3.348447 | 3.348666 | 2.093814 | 0.000219 | 1.254852 | 1.254633 | 1.254852 | -49.326883 | 3.274309 | 3.274319 | 2.8823 | -49.24371 | 0.007312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8542689311376463, -0.0017872320907732, 0.0030521738005902], [0.0018315410645168, 3.8541735469415364, 0.0043653122206549], [-0.0059534667468789, -0.0080794669063591, 7.229137895085646]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8593131523143396, -0.002035377498093462, 0.003182008369300734], [0.0015883662773898042, 3.8594097930702995, 0.004389009785216639], [-0.005977699891842397, -0.008421194647463387, 7.564658792675611]], "pbc": [true, true... | 3.143643 | 3.274319 | [
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0.0476045005465... | 6 | 6 | 0.210324 | 0.246873 | 0.181163 | 0.252103 | mattergen | mattergen_base |
mtgn_3534226_Na2Cu1Si1S4 | Na2 Cu1 Si1 S4 | Na4 Cu2 Si2 S8 | I-4 | 82 | 0.007443 | 2025-12-13 15:30:07 | 1,064 | 2.314019 | 2.261682 | 2.270176 | 0.052337 | 0.008493 | 0.043843 | 0.052337 | -34.372504 | 0.634416 | 0.575766 | 0.58762 | -34.639286 | 0.017884 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.46427242448228, -0.0065685510747447, -2.3346703734629286], [-3.0875135780295713, 4.9111420966603, -1.2857216516781247], [-0.0051296207739019, 0.0218136948558268, 5.941216528551939]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.536110459047398, -0.015089079204156933, -2.37292427268978], [-3.131007217427844, 4.979826605629422, -1.2959150091155158], [-0.01043490335813392, 0.028828268261501592, 6.026377792495379]], "pbc": [true, true, true], "a... | 0.599267 | 0.634416 | [
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mtgn_2849248_Cs1Sb1Cl6 | Cs1 Sb1 Cl6 | Cs3 Sb3 Cl18 | R-3m | 166 | -0.000155 | 2025-12-13 13:46:28 | 1,064 | 1.901721 | 1.908284 | 1.898248 | 0.006562 | 0.010036 | 0.003474 | 0.010036 | -24.542679 | 0.006678 | 0.006786 | 0.006638 | -24.801903 | 0.011535 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.387227905106173, 0.0304260460975193, -1.1551491657120687], [-1.3497341985206908, 6.2395865627319615, -1.155615181988026], [0.0284052782938245, 0.0309393368971977, 6.479303143243843]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.524593996231401, -0.012588182861622447, -1.2200794560237993], [-1.4211322393911439, 6.358421046351337, -1.2194629584814913], [-0.010909897699744544, -0.01707102847109022, 6.622564752028214]], "pbc": [true, true, true]... | 0.006701 | 0.006786 | [
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mtgn_2943235_Ce4Fe2Pt2 | Ce4 Fe2 Pt2 | Ce4 Fe2 Pt2 | P-1 | 2 | null | 2025-12-13 16:07:05 | 1,064 | 5.426979 | 5.334638 | 4.857784 | 0.092341 | 0.476854 | 0.569195 | 0.569195 | -56.519151 | 4.151011 | 3.831835 | 3.73831 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9764497624833535, -0.4124280995457327, -1.3634009668634393], [-2.685560974971459, 5.610708895281135, -1.8323764323405516], [0.0515912859370524, -0.2174030335590694, 6.078798720181737]], "pbc": [true, true, true], "a":... | null | 3.907052 | 4.151011 | null | [
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0.0817... | null | 6 | null | null | 0.444365 | 3.161852 | mattergen | mattergen_base |
mtgn_3517387_Na2Fe1Si1S4 | Na2 Fe1 Si1 S4 | Na4 Fe2 Si2 S8 | I-42m | 121 | 0.015893 | 2025-12-13 15:09:12 | 1,064 | 1.402299 | 1.419183 | 1.963065 | 0.016884 | 0.543882 | 0.560766 | 0.560766 | -37.224991 | 1.294659 | 1.236803 | 0.371383 | -39.082214 | 0.020519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.857302282164936, 0.003636409190376, -1.8309198097308659], [-0.6926174483317412, 4.808794899381792, -1.826884019456597], [-0.0477198930115758, -0.0556884307134827, 7.237790460732922]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.993817465531541, 0.0039092933206158805, -1.8830462556040515], [-0.7117911647638111, 4.9434649618841275, -1.8785691172362688], [-0.026948121927542142, -0.03126483897085376, 7.50256993253179]], "pbc": [true, true, true]... | 0.967615 | 1.294659 | [
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0.003592... | 6 | 6 | 0.065469 | 0.06715 | 0.062725 | 0.093191 | mattergen | mattergen_base |
mtgn_3046817_Ba2Pb4Au2 | Ba2 Pb4 Au2 | Ba2 Pb4 Au2 | P2_1/m | 11 | 0.000005 | 2025-12-13 13:47:56 | 1,064 | 4.366495 | 3.047793 | 3.860827 | 1.318702 | 0.813034 | 0.505668 | 1.318702 | -28.22821 | 3.325264 | 2.498988 | 2.103707 | -28.910267 | 0.037683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.012718688933943, 0.0031246204556348, -0.0016366511552402], [-0.0034706255567408, 4.856185592979737, -1.0635266421812655], [0.0047320650624007, -0.2091530024443696, 10.494800919044657]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.012357350056702, 0.0032169806776912347, -0.002479766173734285], [-0.0030840211434423935, 4.758819283583354, -0.9717279249442353], [0.002982044407032872, 0.09602707964225783, 10.989731136976252]], "pbc": [true, true, t... | 2.642653 | 3.325264 | [
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-0.007... | 6 | 6 | 0.723828 | 2.877968 | 0.682693 | 2.86305 | mattergen | mattergen_base |
mtgn_801691_Li2Tl1B1S4 | Li2 Tl1 B1 S4 | Li4 Tl2 B2 S8 | I-4 | 82 | null | 2025-12-13 16:10:11 | 1,064 | 2.906601 | 2.911106 | 2.939029 | 0.004504 | 0.027923 | 0.032427 | 0.032427 | -34.635447 | 0.035093 | 0.035176 | 0.035896 | -35.019714 | 0.014333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.958153364150866, 0.000930972750456, -2.3541403215842305], [-1.1188125570157466, 4.831921131283837, -2.353920269809212], [0.0054553482559882, 0.0038993828709421, 6.40837409872908]], "pbc": [true, true, true], "a": 5.48... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.93843405553082, 0.0007055135704561286, -2.345366113567565], [-1.1142492625190097, 4.811469863148512, -2.3444534079642927], [0.07108068909107376, 0.08738512899945926, 6.522795180944224]], "pbc": [true, true, true], "a"... | 0.035388 | 0.035896 | [
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0.012... | 6 | 6 | 0.110539 | 0.022855 | 0.113193 | 0.026882 | mattergen | mattergen_base |
mtgn_2884403_Rb2In2Cl4 | Rb2 In2 Cl4 | Rb4 In4 Cl8 | C2/c | 15 | -0.000564 | 2025-12-13 15:22:22 | 1,064 | 1.987827 | 1.984277 | 1.954261 | 0.00355 | 0.030016 | 0.033566 | 0.033566 | -25.4883 | 0.007496 | 0.007509 | 0.006013 | -25.906239 | 0.021737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.989773761400949, 0.0486482272260676, -2.7056801501543446], [-1.077638441641443, 5.887324533367783, -2.7258284549374117], [-0.0317395561212223, -0.0275728113872013, 7.959238819854983]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.116696857686467, -0.08618169578521077, -2.6829519045220525], [-1.2350290732010232, 5.987742424481226, -2.7056541200737554], [-0.0006230337603172521, 0.006996171388924944, 7.9619473478501535]], "pbc": [true, true, true... | 0.007006 | 0.007509 | [
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mtgn_634115_Ba4Ge1I3 | Ba4 Ge1 I3 | Ba8 Ge2 I6 | Cmmm | 65 | 0.002104 | 2025-12-13 16:06:18 | 1,064 | 2.53524 | 2.846167 | 2.927554 | 0.310927 | 0.081386 | 0.392314 | 0.392314 | -26.617272 | 1.074356 | 0.74523 | 0.84615 | -26.811974 | 0.003603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.924270490658191, -0.003117290688055, 0.0036415493479669], [0.0057268361658149, 8.170137503049318, -2.775394274995071], [-0.00528215756187, -0.0313663967531577, 8.637846594444701]], "pbc": [true, true, true], "a": 4.92... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.893871073007908, -0.003088799529862289, 0.0034548008771204558], [0.005918363711762527, 8.311506659308185, -2.7522624901730084], [-0.00561731423366784, 0.03343750438989721, 8.758163972268063]], "pbc": [true, true, true... | 0.888579 | 1.074356 | [
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0.0130... | 6 | 6 | 0.287923 | 1.067808 | 0.294262 | 1.088764 | mattergen | mattergen_base |
mtgn_1377453_K3Tl4In1 | K3 Tl4 In1 | K6 Tl8 In2 | Cmmm | 65 | 0.000447 | 2025-12-13 15:47:09 | 1,064 | 1.93954 | 3.999449 | 5.145565 | 2.059908 | 1.146116 | 3.206025 | 3.206025 | -15.471146 | 3.692319 | 3.114079 | 3.720933 | -16.395441 | 0.010365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3332852265337385, 0.0058049464785728, 0.000349433333358], [-0.009700234375133, 7.459017920072127, -3.6691139881063646], [-0.0006171694934245, -0.0462308160049351, 9.099210112120343]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.501023331908533, 0.006240136109658193, 0.0004078799791765808], [-0.009554260528473095, 7.602733831385353, -3.7924689963270253], [-0.00037698625552006783, -0.15183499616497076, 9.19254856635716]], "pbc": [true, true, t... | 3.50911 | 3.720933 | [
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mtgn_3068971_Sc2Br6 | Sc2 Br6 | Sc6 Br18 | R-3c | 167 | 0.003692 | 2025-12-13 14:16:09 | 1,064 | 2.071682 | 2.238472 | 2.132158 | 0.16679 | 0.106314 | 0.060475 | 0.16679 | -35.712779 | 0.008182 | 0.012464 | 0.009779 | -36.126663 | 0.044539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.89765351994151, 0.1584432323683501, 4.001499897329548], [0.016029453934608, 5.679393279534426, 3.3753415053694376], [0.0567965443242064, 0.3163811517687155, 8.076670837244276]], "pbc": [true, true, true], "a": 7.12877... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3745661048480455, 0.05645556408333813, 4.244552849467527], [0.009035648988436819, 5.80909765779357, 3.444354578385951], [0.03767425484249846, 0.10825072295907154, 8.60303683548479]], "pbc": [true, true, true], "a": 7.... | 0.010141 | 0.012464 | [
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0.00... | 6 | 6 | 0.145044 | 0.030997 | 0.123928 | 0.038395 | mattergen | mattergen_base |
mtgn_3385949_Tl6Sb2 | Tl6 Sb2 | Tl12 Sb4 | Cmcm | 63 | 0.000827 | 2025-12-13 16:13:16 | 1,064 | 5.873147 | 5.357641 | 3.491155 | 0.515505 | 1.866486 | 2.381991 | 2.381991 | -21.57251 | 2.759756 | 2.82714 | 4.602159 | -22.495243 | 0.019599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.678685233011479, -0.0179270830516859, -0.0093504602878325], [-2.365503052793504, 5.8197804819678804, 0.0090092132501068], [-0.0023218670543159, 0.0161486914370875, 9.407917070643519]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635433054487223, 0.003226974863008048, -0.0041274872104170605], [-2.316901477874724, 6.051125448783709, 0.0028072689644695176], [0.008518992521831937, 0.010751634833151703, 9.865531468662825]], "pbc": [true, true, tru... | 3.396351 | 4.602159 | [
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-0.013141... | 6 | 6 | 1.551326 | 1.761947 | 1.619679 | 1.822906 | mattergen | mattergen_base |
mtgn_1386722_Sr4Te1As1S2 | Sr4 Te1 As1 S2 | Sr4 Te1 As1 S2 | P2/m | 10 | null | 2025-12-13 13:43:27 | 1,064 | 1.761109 | 2.62004 | 1.872324 | 0.858931 | 0.747716 | 0.111215 | 0.858931 | -35.861817 | 0.402871 | 0.037576 | 0.445195 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.312276084417778, 0.0056344655881736, -0.003274011764615], [-0.0119947766396671, 7.4957856110416445, -2.4759510334044994], [0.0059941058012389, 0.0070653127162584, 7.565922973433295]], "pbc": [true, true, true], "a": 4... | null | 0.295214 | 0.445195 | null | [
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0.0873... | null | 6 | null | null | 0.105917 | -0.038885 | mattergen | mattergen_base |
mtgn_990121_Sr3Pb1O4 | Sr3 Pb1 O4 | Sr9 Pb3 O12 | R3m | 160 | 0.001235 | 2025-12-13 13:36:15 | 1,064 | 2.342142 | 2.343508 | 2.342441 | 0.001366 | 0.001067 | 0.000299 | 0.001366 | -46.964372 | 0.011293 | 0.011351 | 0.011313 | -47.114685 | 0.014011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.186749736655729, -0.0021309775489705, 0.0249449578178583], [0.0268032187922319, 5.185790919472585, -0.0231089086841812], [-0.0004056383025684, -0.0013827968279024, 5.186297515471269]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2384538532230955, -0.006780011466420588, 0.020514097372176906], [0.02244116773517094, 5.235797623446377, -0.018019861842190208], [-0.005089051033375882, 0.0039551467989602, 5.238200769705959]], "pbc": [true, true, tru... | 0.011319 | 0.011351 | [
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-0.000... | 0 | 0 | -0.024473 | -0.069423 | -0.022567 | -0.055666 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_727696_Cs4Rb2O2 | Cs4 Rb2 O2 | Cs8 Rb4 O4 | Ama2 | 40 | -0.000158 | 2025-12-13 16:19:38 | 1,064 | 1.943233 | 1.817215 | 1.573657 | 0.126017 | 0.243559 | 0.369576 | 0.369576 | -21.320376 | 0.151835 | 0.450635 | 0.718676 | -21.250246 | 0.02107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.405594155451235, -0.0152164690988372, 0.0232608866494948], [0.0038534648707277, 7.273635923293332, 4.12241805867107], [-0.0177286312720894, 0.021054608986798, 8.351687874975465]], "pbc": [true, true, true], "a": 7.405... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.44482242822281, -0.015011566589132963, 0.024432520355464612], [0.005105625271360041, 7.569506109413817, 4.290744115188452], [-0.017367282588313136, 0.020946251355349957, 8.694392898973698]], "pbc": [true, true, true],... | 0.440382 | 0.718676 | [
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mtgn_721248_Cs2Rb1P1O4 | Cs2 Rb1 P1 O4 | Cs4 Rb2 P2 O8 | C2 | 5 | null | 2025-12-13 14:11:33 | 1,064 | 1.717353 | 1.71117 | 1.706781 | 0.006183 | 0.004389 | 0.010572 | 0.010572 | -44.568012 | 0.001543 | 0.00149 | 0.001435 | -44.600601 | 0.011553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.928706712432112, 0.1610018334766187, -2.417849114554311], [-3.087381299653241, 4.8979869853612215, -1.010494269250018], [-0.0990320905868644, 0.1863609303742774, 5.876864580358589]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.090299111091291, 0.13118264200007232, -2.5161849609499476], [-3.1125997214437913, 4.949085718192463, -0.8431575793044453], [-0.1959901575318615, 0.3325714455190257, 5.896699676964153]], "pbc": [true, true, true], "a":... | 0.00149 | 0.001543 | [
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mtgn_3632963_Ba2Mo1O5 | Ba2 Mo1 O5 | Ba2 Mo1 O5 | P4/mmm | 123 | 0.006464 | 2025-12-13 14:19:41 | 1,064 | 2.44241 | 2.471608 | 2.471709 | 0.029198 | 0.000101 | 0.029299 | 0.029299 | -58.767996 | 0.016295 | 0.015638 | 0.015637 | -54.110004 | 0.004491 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.894648249027338, -0.0007540792621638, 0.0005328272061255], [0.0018552754508352, 6.033044015863059, -0.0018512727891644], [-0.0007759208150352, 0.0011827917814792, 6.032852086794582]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9306240612454664, -0.0006787032604289159, 0.0006760844841300186], [0.002001502962021048, 6.094705829123743, -0.001763548709574052], [-0.0005702006702748713, 0.0013029631618071344, 6.099345133908351]], "pbc": [true, tr... | 0.015857 | 0.016295 | [
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-0... | 0 | 0 | 0.127209 | 0.028393 | 0.110658 | 0.027241 | mattergen | mattergen_base |
mtgn_2890631_Cd1W1F6 | Cd1 W1 F6 | Cd3 W3 F18 | R-3 | 148 | 0.009511 | 2025-12-13 14:04:27 | 1,064 | 1.26577 | 1.212869 | 1.418274 | 0.0529 | 0.205405 | 0.152504 | 0.205405 | -42.160548 | 1.387614 | 1.287731 | 1.503729 | -39.575008 | 0.073168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.598038588527009, -0.0174110089509942, 2.4087787913657674], [1.676396199853111, 4.274025437654081, 2.420300432855861], [-0.2240556716896253, -0.1630544737580712, 6.016598668430887]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9034259622802185, -0.011250724353905594, 2.5738302386930796], [1.7922793248248128, 4.550787114809516, 2.5904143366759134], [0.013321363057127692, 0.005513748034132694, 5.947653013924533]], "pbc": [true, true, true], "... | 1.393025 | 1.503729 | [
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mtgn_592764_Na2Cr1Fe1O4 | Na2 Cr1 Fe1 O4 | Na2 Cr1 Fe1 O4 | P2/m | 10 | 0.000469 | 2025-12-13 15:54:22 | 1,064 | 1.991358 | 1.787041 | 2.056905 | 0.204317 | 0.269864 | 0.065547 | 0.269864 | -52.002826 | 2.530535 | 2.918735 | 0.402814 | -49.675301 | 0.013726 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8714658359909486, 0.0004963308328722, -0.0007985953520181], [7.16710325824e-05, 4.694820045806152, -1.5505142939426217], [0.0008174054962209, 0.0826721875668783, 5.527748568133388]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.052895896351878, 0.00020743047654258785, -0.0006141288951097645], [-0.000579280593318023, 5.018446596040272, -1.650734181513906], [0.0012695067740911513, 0.02483335738993224, 5.691133613073081]], "pbc": [true, true, t... | 1.950695 | 2.918735 | [
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-0.07343994... | 6 | 6 | 0.390408 | 0.350667 | 0.283437 | 0.196067 | mattergen | mattergen_base |
mtgn_3520642_Rb1I1F6 | Rb1 I1 F6 | Rb4 I4 F24 | Fm-3m | 225 | 0.000825 | 2025-12-13 14:56:20 | 1,064 | 1.531505 | 1.531276 | 1.531439 | 0.000229 | 0.000163 | 0.000065 | 0.000229 | -29.065887 | 0.002514 | 0.002514 | 0.002514 | -29.395664 | 0.002847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.871033581223558, -0.0024440909916754, 3.3959223957666262], [1.9643113688502751, 5.518768884296849, 3.3971545430831434], [0.003605177687884, 0.001082540125882, 6.785172317753061]], "pbc": [true, true, true], "a": 6.782... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.913417529246345, -0.0012926678743823176, 3.4218431037654256], [1.981453094912028, 5.563306944401171, 3.4198686511973744], [0.004182797362406581, -0.00246894450436357, 6.836006485855086]], "pbc": [true, true, true], "a... | 0.002514 | 0.002514 | [
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-0.1... | 6 | 6 | 0.092897 | 0.04258 | 0.092061 | 0.043154 | mattergen | mattergen_base |
mtgn_3271480_Sr4In1Hg3 | Sr4 In1 Hg3 | Sr12 In3 Hg9 | R-3m | 166 | 0.000113 | 2025-12-13 14:34:19 | 1,064 | 2.844578 | 2.73869 | 3.650827 | 0.105887 | 0.912137 | 0.80625 | 0.912137 | -13.700084 | 4.308355 | 4.453406 | 4.219934 | -14.4609 | 0.004235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.380472235458449, 0.0015498585755946, 1.5989217471605952], [2.4351153289393324, 4.797030043350911, 1.6001702851259878], [-0.0442066698455921, -0.0278111585561958, 9.725571041830442]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.472454532602245, 0.005397893740035164, 1.6499716132695168], [2.480289638908096, 4.878467985604441, 1.650790649496744], [-0.0022150335682448257, -0.0029558506297673605, 9.89226084428074]], "pbc": [true, true, true], "a... | 4.327232 | 4.453406 | [
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-0.... | 6 | 6 | 1.171517 | 2.355455 | 1.111629 | 2.383621 | mattergen | mattergen_base |
mtgn_3370849_Cr2Pt2Rh4 | Cr2 Pt2 Rh4 | Cr4 Pt4 Rh8 | Amm2 | 38 | -0.000143 | 2025-12-13 15:32:06 | 1,064 | 6.783195 | 6.867824 | 6.882378 | 0.084628 | 0.014554 | 0.099183 | 0.099183 | -61.098534 | 5.018151 | 4.918079 | 4.999733 | -62.115276 | 0.006215 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.270649661782865, -0.0009045939804925, -0.0008048615225373], [0.0004495268698807, 4.666040453855136, -2.678671979624171], [0.0004415660915735, -0.0003379539202387, 5.358017267150062]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36791692181218, -0.0006403747596939558, -0.0005875786279292023], [0.0006302107355864348, 4.7500929471358555, -2.730444676433833], [0.0007484933879182543, -6.724574289462975e-05, 5.462047765474612]], "pbc": [true, true... | 4.978654 | 5.018151 | [
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0.0389178992... | 6 | 6 | 0.828719 | 1.694147 | 0.792848 | 1.703475 | mattergen | mattergen_base |
mtgn_2862183_Rb6O2 | Rb6 O2 | Rb6 O2 | P-31m | 162 | 0.000129 | 2025-12-13 14:57:38 | 1,064 | 1.267512 | 0.559189 | 0.558479 | 0.708324 | 0.00071 | 0.709033 | 0.709033 | -21.374939 | 0.9779 | 1.574513 | 1.574007 | -21.500053 | 0.028016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.689712312424966, -0.0025387818472198, -0.0509908238925648], [-0.0841069099056809, 6.428611769236509, -3.7235832094950734], [0.0378877385822559, 0.0025758497063636, 7.424908325329706]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.221068441892065, -0.0002456415630401695, -0.05945927561461042], [-0.08417248238424632, 6.4753155119130446, -3.7496954810389114], [0.03297583857061456, 0.0059637987677794695, 7.48290411345439]], "pbc": [true, true, tru... | 1.375473 | 1.574513 | [
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-0.128... | 6 | 6 | 0.392495 | 0.93346 | 0.375661 | 0.901942 | mattergen | mattergen_base |
mtgn_1047757_Cr2Sb2Te4 | Cr2 Sb2 Te4 | Cr2 Sb2 Te4 | P2_1/m | 11 | 0.005866 | 2025-12-13 15:36:01 | 1,064 | 4.770757 | 4.278581 | 4.380771 | 0.492176 | 0.10219 | 0.389986 | 0.492176 | -39.620419 | 1.273351 | 2.036236 | 2.747062 | -41.024502 | 0.090098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.80018709827631, 0.0050489713314043, -0.0054711909610933], [-0.0076592468518645, 5.791692537721735, 1.6881324486179778], [0.0134584765392874, -0.505852179928955, 9.258489200252551]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.059899063377224, 0.006800121288136991, -0.006420172004636179], [-0.006849784182732593, 6.573836068680374, 1.8831851849603911], [0.011241625272142532, -0.23381279547117237, 9.215213742880907]], "pbc": [true, true, true... | 2.018883 | 2.747062 | [
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0.03434409... | 6 | 6 | 1.039846 | 0.505095 | 0.538177 | 0.963081 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_603065_Sr4As1S1Br2 | Sr4 As1 S1 Br2 | Sr4 As1 S1 Br2 | P2/m | 10 | 0.003675 | 2025-12-13 14:27:54 | 1,064 | 2.368184 | 2.198616 | 2.314105 | 0.169568 | 0.115489 | 0.054079 | 0.169568 | -32.122986 | 0.127651 | 0.141111 | 0.194373 | -32.599476 | 0.004833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429836734652599, 0.0013776871719497, -0.0019911631645436], [-0.0032060914864432, 7.182753900695323, -2.520292331725426], [0.0035157007926233, -0.0121871918009004, 7.693122750993479]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.452305455561382, 0.001428163104598424, -0.0017383860514555134], [-0.0033557220332041393, 7.377598578384957, -2.539139194148989], [0.004024605703028537, 0.018523404133598376, 7.838737256805122]], "pbc": [true, true, tr... | 0.154378 | 0.194373 | [
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0.04156... | 6 | 6 | 0.173453 | 0.233509 | 0.157925 | 0.244089 | mattergen | mattergen_base |
mtgn_3662516_Sr2Al2Si2F2 | Sr2 Al2 Si2 F2 | Sr2 Al2 Si2 F2 | P4/nmm | 129 | null | 2025-12-13 13:53:23 | 1,064 | 4.050581 | 4.051041 | 3.076581 | 0.000459 | 0.97446 | 0.974001 | 0.97446 | -38.451492 | 0.533207 | 0.533604 | 0.032374 | -38.890816 | 0.004362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067878894394491, 0.0026780768261178, -0.0015657237081022], [-0.0025064015772099, 4.067930453078818, -0.0014594447830091], [0.0044169257370449, 0.0035159845010359, 9.416154848674767]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.132928931017674, 0.0026142224571240632, -0.0012182901290138748], [-0.0026533752504138723, 4.133075477803377, -0.0015272924315796821], [0.0052715801038506135, 0.003392298723377907, 9.349521713743163]], "pbc": [true, tr... | 0.366395 | 0.533604 | [
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0.00216357... | 6 | 6 | 0.224219 | 0.327715 | 0.22627 | 0.334172 | mattergen | mattergen_base |
mtgn_3167617_Ba1Pd1Cl6 | Ba1 Pd1 Cl6 | Ba3 Pd3 Cl18 | R-3m | 166 | 0.000015 | 2025-12-13 13:27:51 | 1,064 | 3.272665 | 3.357572 | 3.235463 | 0.084906 | 0.122109 | 0.037202 | 0.122109 | -27.348824 | 0.485323 | 0.518544 | 0.470767 | -27.501692 | 0.019432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.914577518584493, 0.1315830003260519, -1.3594785042767914], [-1.7269055484310223, 5.660475258122434, -1.3340545169308766], [0.0967202627951159, 0.1147349649502325, 6.065400619436353]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.109414224781748, 0.04987271483983387, -1.4663289223754425], [-1.865895421779713, 5.817033023043185, -1.4406642916304544], [0.03952219372744366, 0.0340872936812776, 6.27852232948692]], "pbc": [true, true, true], "a": 6... | 0.491545 | 0.518544 | [
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0.03... | 6 | 6 | 0.249665 | 0.066218 | 0.278268 | 0.090133 | mattergen | mattergen_base |
mtgn_3242563_Na2H5Ir1 | Na2 H5 Ir1 | Na2 H5 Ir1 | P4/mmm | 123 | 0.001828 | 2025-12-13 13:40:57 | 1,064 | 2.032511 | 2.105685 | 2.105685 | 0.073174 | 0.000001 | 0.073173 | 0.073174 | -30.652231 | 0.010135 | 0.022582 | 0.022534 | -30.73016 | 0.002758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3526126201614703, -0.0002513219621163, 0.0006592485409646], [0.0004504583911254, 5.147333763498933, -0.0027200765024282], [-0.000465414995658, 0.0026507445522349, 5.147206918941565]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4661340881703806, -0.00028839533618980716, 0.0006236543096271837], [0.0004108619551819242, 5.180944829141769, -0.0026396584314708634], [-0.0005446391844026988, 0.0027655220401712637, 5.179501157063394]], "pbc": [true,... | 0.018417 | 0.022582 | [
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-0.040193... | 6 | 6 | 0.236259 | 0.206881 | 0.211725 | 0.20136 | mattergen | mattergen_base |
mtgn_3508659_Ce2Cd3Sn3 | Ce2 Cd3 Sn3 | Ce2 Cd3 Sn3 | Pmmm | 47 | -0.000001 | 2025-12-13 14:33:55 | 1,064 | 4.382633 | 4.64811 | 4.114533 | 0.265478 | 0.533577 | 0.2681 | 0.533577 | -28.981521 | 3.771865 | 4.078324 | 3.886796 | -30.084421 | 0.001736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.78866195119892, -0.0004566874176103, -3.7861435459e-06], [0.0004230106533677, 4.6302466902603125, 0.0006579972326489], [-0.0003090813228409, -0.0012924647657577, 8.953995727464509]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.859147037773256, -0.0004509861041201482, 0.00013867152339654945], [0.0004401355826627687, 4.686845192340525, 0.0005972497066792104], [-4.768918275392314e-05, -0.0014483822672809686, 9.114232886389763]], "pbc": [true, ... | 3.912328 | 4.078324 | [
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0.03974... | 6 | 6 | 0.573316 | 2.067664 | 0.551491 | 2.006526 | mattergen | mattergen_base |
mtgn_3638275_Cr1In2F5 | Cr1 In2 F5 | Cr2 In4 F10 | Immm | 71 | 0.016881 | 2025-12-13 13:51:32 | 1,064 | 1.801149 | 2.524369 | 2.446902 | 0.723219 | 0.077467 | 0.645752 | 0.723219 | -39.289859 | 0.276296 | 0.486042 | 0.436266 | -40.282097 | 0.022789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6641471070358187, 0.0079382435380299, -1.1696911984715164], [-1.024388520998221, 5.5272552442398055, -3.1745461910868578], [0.0804848193922732, 0.0194172045545391, 6.585972743919527]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.803633535357399, 0.008272259002886405, -1.2135624083983818], [-1.0662300192076737, 5.758536125608142, -3.30206854339127], [-0.002554226837670683, -0.16599465858676282, 6.561746979156548]], "pbc": [true, true, true], "... | 0.399535 | 0.486042 | [
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mtgn_2871373_Ba1Pd1Br6 | Ba1 Pd1 Br6 | Ba4 Pd4 Br24 | F-43m | 216 | 0.000204 | 2025-12-13 13:28:55 | 1,064 | 3.242633 | 3.238384 | 3.242298 | 0.004249 | 0.003914 | 0.000335 | 0.004249 | -24.61706 | 0.687728 | 0.67404 | 0.687167 | -24.646111 | 0.003654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.17537914071086, -0.0170648318833666, -0.0026486263913004], [-3.5703813672241096, 5.099526945213001, -3.5766978742488553], [-0.0127882770989409, -0.0106468127908751, 7.175113141697854]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.2317375762458775, -0.014181845817629891, -0.004416453313319613], [-3.5954066483237996, 5.139797180956756, -3.6011057234833084], [-0.014631113943628855, -0.00696962385226185, 7.231192086789874]], "pbc": [true, true, tr... | 0.682978 | 0.687728 | [
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0.0685... | 6 | 6 | 0.176388 | 0.073644 | 0.182704 | 0.077498 | mattergen | mattergen_base |
mtgn_770957_Zn2Cr1P1N4 | Zn2 Cr1 P1 N4 | Zn4 Cr2 P2 N8 | I-42m | 121 | null | 2025-12-13 15:05:15 | 1,064 | 1.170998 | 1.163879 | 1.267303 | 0.007119 | 0.103423 | 0.096304 | 0.103423 | -51.623155 | 2.903676 | 2.756214 | 1.599736 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9790040204627606, -0.0052057398326747, -1.8126953399217678], [-0.819249693873255, 3.8956333556816323, -1.8093654870614044], [0.0624635719109181, 0.0723636809430971, 5.412827462209925]], "pbc": [true, true, true], "a":... | null | 2.419876 | 2.903676 | null | [
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mtgn_3546279_Sr1Pd5Pb2 | Sr1 Pd5 Pb2 | Sr2 Pd10 Pb4 | C2/m | 12 | 0.000323 | 2025-12-13 16:18:11 | 1,064 | 3.466545 | 3.950387 | 2.891676 | 0.483842 | 1.058711 | 0.574869 | 1.058711 | -38.143152 | 4.318291 | 4.443147 | 4.612222 | -38.360806 | 0.017849 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.614257124903802, -0.0020153468466284, 0.0131174478004795], [-2.2869111085802976, 6.229091363210897, -0.3684066884189044], [0.0136244501132271, 0.0552352066936758, 5.6572014635717505]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.688273871258469, -0.00846143301226432, 0.0002841490890560837], [-2.3310498621208207, 6.453769091344388, -0.4802128506985454], [-0.002272632065451942, -0.04966126013299824, 5.674058411969707]], "pbc": [true, true, true... | 4.457887 | 4.612222 | [
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0.01147... | 6 | 6 | 0.384809 | 1.256156 | 0.378716 | 1.302604 | mattergen | mattergen_base |
mtgn_3152612_K3V1Te4 | K3 V1 Te4 | K9 V3 Te12 | R3m | 160 | 0.004183 | 2025-12-13 13:51:22 | 1,064 | 3.367736 | 3.219244 | 3.405394 | 0.148491 | 0.186149 | 0.037658 | 0.186149 | -30.284749 | 0.976546 | 1.217553 | 0.922228 | -30.666103 | 0.020146 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.946383408619068, 0.0278156091610566, -2.5736688805394157], [-3.240819697369295, 5.842913651501901, -2.257518160471336], [-0.0130888371743496, 0.0281742598763302, 7.414147759427719]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.193608963323467, 0.0607761285592115, -2.687026070984796], [-3.307671889589562, 5.976819411779991, -2.2994929565467186], [-0.03456290339366162, 0.06804559461201953, 7.684060103691717]], "pbc": [true, true, true], "a": ... | 1.038776 | 1.217553 | [
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0.0213496... | 6 | 6 | 0.232854 | 0.147729 | 0.195271 | 0.135215 | mattergen | mattergen_base |
mtgn_3319206_Tl1V1F6 | Tl1 V1 F6 | Tl3 V3 F18 | R-3m | 166 | 0.00145 | 2025-12-13 16:05:25 | 1,064 | 2.004348 | 2.001502 | 2.01825 | 0.002847 | 0.016748 | 0.013901 | 0.016748 | -42.265164 | 0.010577 | 0.010417 | 0.01147 | -40.101109 | 0.010685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8649169440952145, 0.0019251475778847, 2.531393687559026], [1.7767527257110274, 4.531679827484082, 2.5278072378212584], [-0.0125365226465553, -0.0050344774184507, 5.979099501916664]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.991748037797893, 0.001362690725743777, 2.5997316920180604], [1.8225738000745688, 4.650668821706636, 2.595911599049439], [-0.010654058999205589, -0.0038436671821347017, 6.136265453056145]], "pbc": [true, true, true], "... | 0.010822 | 0.01147 | [
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mtgn_3176261_Cr1In1Pd6 | Cr1 In1 Pd6 | Cr1 In1 Pd6 | P4/mmm | 123 | -0 | 2025-12-13 14:25:58 | 1,064 | 5.939051 | 5.938849 | 6.781852 | 0.000202 | 0.843002 | 0.842801 | 0.843002 | -44.640546 | 4.865154 | 4.864949 | 3.93745 | -45.523464 | 0.014515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8847990223960833, -0.0023820980572501, -0.0018164596232432], [0.0022380128018911, 3.8848436092741427, -0.0017514554634072], [0.0027090414725362, 0.002314533729428, 7.823500223076422]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9836989153183313, -0.002364221627293429, -0.0016828699692096835], [0.0023739074137163066, 3.9841979336473488, -0.001475916757214093], [0.0031265172172955137, 0.003004971222676589, 7.992626008192333]], "pbc": [true, tr... | 4.555851 | 4.865154 | [
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0.00930302784... | 6 | 6 | 0.656786 | 1.679258 | 0.693533 | 1.613597 | mattergen | mattergen_base |
mtgn_1359390_Na2Ge1W1N4 | Na2 Ge1 W1 N4 | Na4 Ge2 W2 N8 | I-4 | 82 | null | 2025-12-13 15:51:26 | 1,064 | 2.45359 | 2.453162 | 2.452182 | 0.000428 | 0.00098 | 0.001408 | 0.001408 | -56.459712 | 0.010291 | 0.010171 | 0.00993 | -56.512554 | 0.01162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.632043886086399, 0.0340448483476543, -3.1312797267214285], [-1.2826240381847154, 4.450540251274482, -3.1319641844151738], [-0.02802501458869, -0.036854825986924, 5.59200582937972]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.681448058156637, 0.06644742865102758, -3.193561936278613], [-1.2659679574483849, 4.507815256975938, -3.1948154646027795], [-0.051622524148099154, -0.06916582594997568, 5.668800758389999]], "pbc": [true, true, true], "... | 0.010131 | 0.010291 | [
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-0.00041... | 6 | 6 | 0.157089 | 0.314597 | 0.16872 | 0.282556 | mattergen | mattergen_base |
mtgn_3177333_Li2Zn1Si1S4 | Li2 Zn1 Si1 S4 | Li4 Zn2 Si2 S8 | I-4 | 82 | 0.000505 | 2025-12-13 15:02:35 | 1,064 | 2.326958 | 2.328826 | 2.33665 | 0.001869 | 0.007824 | 0.009693 | 0.009693 | -34.970814 | 0.005608 | 0.005668 | 0.005863 | -35.207829 | 0.007202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.919266446870411, 0.0048034687199704, -2.4577583777118117], [-1.2296143528817622, 4.765652912627782, -2.4534529456737872], [0.0984840586027811, 0.1213213517167012, 6.350444497852642]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.940868408710327, 0.004997935704311577, -2.469110460888742], [-1.234679774563001, 4.786155014451827, -2.4644532328862656], [0.16142546957979634, 0.2028991699481874, 6.505016189620395]], "pbc": [true, true, true], "a": ... | 0.005713 | 0.005863 | [
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0.010... | 6 | 6 | 0.032376 | 0.005027 | 0.031131 | 0.018648 | mattergen | mattergen_base |
mtgn_1366901_Ti4H2C2 | Ti4 H2 C2 | Ti8 H4 C4 | I4_1/amd | 141 | -0.0013 | 2025-12-13 13:39:57 | 1,064 | 3.834687 | 3.763369 | 3.985961 | 0.071317 | 0.222592 | 0.151275 | 0.222592 | -61.199128 | 3.086393 | 3.152388 | 3.273589 | -62.189449 | 0.005386 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.870042880581331, 0.0045422845934285, -1.675931555244616], [-0.7131634486197913, 3.802845719684019, -1.677373048046132], [-0.0092403226781542, -0.0086997628028447, 5.327682662430238]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.876743339450941, -0.0010703616673053255, -1.6708013744483459], [-0.7201853331540423, 3.808548294999906, -1.6728486799402291], [0.036717690278274075, 0.0459634275462778, 5.417705691981557]], "pbc": [true, true, true], ... | 3.17079 | 3.273589 | [
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0.071543446... | 6 | 6 | 0.309441 | 2.319099 | 0.299994 | 2.315561 | mattergen | mattergen_base |
mtgn_1031570_Al2Cu2S4 | Al2 Cu2 S4 | Al2 Cu2 S4 | Pmc2_1 | 26 | 0.000568 | 2025-12-13 15:50:13 | 1,064 | 2.660046 | 2.743868 | 2.715709 | 0.083823 | 0.02816 | 0.055663 | 0.083823 | -37.8537 | 0.015564 | 0.014614 | 0.013201 | -38.592072 | 0.003282 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.681314475281157, 0.0025303931944846, -0.0067094335389872], [-0.0044287257297359, 6.157752257697055, -0.0076214076590237], [0.0115639510968297, 0.0078431153561717, 6.459549674309855]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7126428182472146, 0.0034579744105173835, -0.007286882416910986], [-0.0029387959222342674, 6.192044952773235, -0.006309251216486003], [0.01076194744724783, 0.009341963336666145, 6.520123811558332]], "pbc": [true, true,... | 0.01446 | 0.015564 | [
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0.03480738881... | 6 | 6 | 0.014946 | 0.079311 | 0.021034 | 0.082297 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3595739_Cs2Ru1Cl5 | Cs2 Ru1 Cl5 | Cs4 Ru2 Cl10 | I4mm | 107 | 0.010091 | 2025-12-13 14:09:39 | 1,064 | 1.754248 | 1.773414 | 1.798534 | 0.019166 | 0.02512 | 0.044286 | 0.044286 | -29.713304 | 0.063931 | 0.076801 | 0.095522 | -30.037449 | 0.001944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.212241345007565, 0.0113485874724176, -3.7937480533019046], [-4.637149952716468, 5.990679259176636, -0.0042925883106086], [-0.001023920599393, 0.0130305079450837, 7.580266587763489]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.275341676734608, 0.029412002283608973, -3.819545020735293], [-4.66516916537818, 6.02738647571998, -0.0014870217619999458], [-0.0024108896923108244, 0.01562672244876759, 7.629501971750673]], "pbc": [true, true, true], ... | 0.078751 | 0.095522 | [
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-0.05135... | 6 | 6 | 0.087448 | 0.02234 | 0.086217 | 0.023836 | mattergen | mattergen_base |
mtgn_1031563_Cr2Te2S4 | Cr2 Te2 S4 | Cr4 Te4 S8 | C2/m | 12 | 0.000539 | 2025-12-13 15:23:54 | 1,064 | 3.231077 | 3.878265 | 5.025227 | 0.647188 | 1.146962 | 1.79415 | 1.79415 | -44.895976 | 1.806642 | 1.063504 | 1.430702 | -45.390102 | 0.024811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.959426690538226, -0.0032602016408337, 0.5213843417514495], [0.026808531657213, 5.494394605221387, -0.1302270982826434], [-0.5296372891300063, 0.7198987648373676, 11.337155021524149]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.031885993403057, -0.00257589955998689, 0.5423051371867714], [0.0209133779296158, 5.635925881629749, -0.09011465064315993], [-0.3932864819852419, 0.8110178962138245, 10.947518597656822]], "pbc": [true, true, true], "a"... | 1.433616 | 1.806642 | [
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0.0168870738... | 6 | 6 | 1.190759 | 0.256618 | 1.189644 | 0.266226 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3473599_Ni4Sn2Sb2 | Ni4 Sn2 Sb2 | Ni4 Sn2 Sb2 | Pmmn | 59 | -0.000189 | 2025-12-13 14:07:49 | 1,064 | 5.06381 | 4.823052 | 3.691938 | 0.240758 | 1.131115 | 1.371873 | 1.371873 | -40.034651 | 3.230631 | 2.686007 | 4.789301 | -41.592243 | 0.005852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9085709926522627, -0.0009607557880098, 0.0028360774181986], [0.0011901045058484, 5.021528386962892, -0.0004253531839827], [-0.0039639254935783, 0.0010983890918044, 6.895888437729498]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9647706820024884, -0.0009240280540572343, 0.003867679020166931], [0.0012763089290813662, 5.11133635293958, -0.0006454166697011998], [-0.002159946340812754, 0.0008079923321730015, 6.863039761028971]], "pbc": [true, tru... | 3.568646 | 4.789301 | [
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0.1178578536... | 6 | 6 | 0.938053 | 0.384473 | 0.949691 | 0.373393 | mattergen | mattergen_base |
mtgn_3659815_Zn2Cd1Au5 | Zn2 Cd1 Au5 | Zn4 Cd2 Au10 | I4/mmm | 139 | -0.001136 | 2025-12-13 15:13:01 | 1,064 | 1.668267 | 1.601418 | 2.691048 | 0.066849 | 1.089629 | 1.022781 | 1.089629 | -20.417401 | 3.549312 | 3.833476 | 6.325436 | -21.234505 | 0.006442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.000141577782753, -0.0021469833207638, -1.1433976645283859], [-0.336454042895254, 3.997115773744429, -1.1507570639142413], [0.2227318845362013, 0.2306356558406078, 8.287864879720042]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1144553991910096, 0.0014417484698309787, -1.180640342648934], [-0.3407123079733123, 4.103811656708741, -1.182243203148391], [0.1390956635326461, 0.15099625180548049, 8.242847475651025]], "pbc": [true, true, true], "a"... | 4.569408 | 6.325436 | [
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0.03345234050... | 6 | 6 | 0.285488 | 0.607841 | 0.295166 | 0.666791 | mattergen | mattergen_base |
mtgn_749856_Sr3Zn2Sb3 | Sr3 Zn2 Sb3 | Sr9 Zn6 Sb9 | R32 | 155 | -0.000438 | 2025-12-13 14:40:55 | 1,064 | 4.338176 | 4.371833 | 4.268497 | 0.033657 | 0.103336 | 0.069679 | 0.103336 | -25.446263 | 0.826177 | 0.806984 | 0.869463 | -26.06707 | 0.050178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.178714254038166, -0.0723544095289831, 1.6939818993458062], [1.2700096898143756, 6.046762109767888, 1.6934959531626599], [-0.0939803325805436, -0.0757042919681177, 6.405964935323532]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.265542022043754, -0.06992420879308693, 1.7222622031229227], [1.2910882842140474, 6.1313758566669945, 1.7222704442517875], [-0.09096097023387618, -0.07276455182084614, 6.4970970517180255]], "pbc": [true, true, true], "... | 0.834208 | 0.869463 | [
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0.0... | 1 | 1 | 0.185986 | 0.562874 | 0.16478 | 0.550693 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_995362_Al1Cu2Hg1Te4 | Al1 Cu2 Hg1 Te4 | Al2 Cu4 Hg2 Te8 | I-42m | 121 | 0.000661 | 2025-12-13 15:56:40 | 1,064 | 2.185364 | 2.328327 | 2.643307 | 0.142963 | 0.31498 | 0.457943 | 0.457943 | -25.611946 | 0.784675 | 0.713517 | 0.682914 | -26.553358 | 0.007796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.554897522506942, -0.0006370501282044, -2.4867528709950655], [-1.1293245268533463, 5.440494241535071, -2.489070674709773], [0.0232405223859768, 0.0300835500673885, 7.453220767097638]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.727579761632237, 0.0033424023333531276, -2.573168935164679], [-1.160322532782719, 5.607164232595588, -2.575134439662736], [-0.1000290052330202, -0.1208563415728068, 7.4354747439510485]], "pbc": [true, true, true], "a"... | 0.727035 | 0.784675 | [
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0.058479784... | 1 | 1 | 0.170509 | 0.216899 | 0.174858 | 0.22703 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3512193_Na2Co1B1O4 | Na2 Co1 B1 O4 | Na4 Co2 B2 O8 | I-4 | 82 | null | 2025-12-13 15:06:32 | 1,064 | 1.412702 | 1.509606 | 1.51401 | 0.096904 | 0.004404 | 0.101308 | 0.101308 | -48.838815 | 1.425106 | 1.240125 | 1.23196 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293039209667546, 0.1048930251150289, -1.9097079443453302], [-2.5083925408050813, 3.875517602177469, -0.8856119148758016], [0.073100008338904, -0.1053301086844299, 4.699282102348111]], "pbc": [true, true, true], "a": 4... | null | 1.299064 | 1.425106 | null | [
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-0.106865... | null | 6 | null | null | 0.392871 | 0.233782 | mattergen | mattergen_base |
mtgn_987869_Sr3Pb1S4 | Sr3 Pb1 S4 | Sr3 Pb1 S4 | Pm-3m | 221 | 0.000012 | 2025-12-13 13:32:47 | 1,064 | 2.6177 | 2.616993 | 2.617758 | 0.000707 | 0.000764 | 0.000057 | 0.000764 | -39.064923 | 0.015987 | 0.015953 | 0.015987 | -39.255157 | 0.002082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.004491602674654, 5.56214896745e-05, -0.0022061041301389], [-0.000616751432147, 6.004236602905243, -0.0006748988979431], [0.0023902575963581, 0.0004803807591307, 6.0035334892853545]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.053481471628539, 0.0001827823241058797, -0.0034045563277238446], [-0.000495110171073861, 6.055408118924261, -0.0008630382569435911], [0.0012296595863186001, 0.0003018772300940196, 6.052952730756641]], "pbc": [true, tr... | 0.015976 | 0.015987 | [
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0.07113553... | 6 | 6 | 0.038515 | -0.049163 | 0.044293 | -0.05365 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_982618_Sr4S3I1 | Sr4 S3 I1 | Sr4 S3 I1 | Pm-3m | 221 | null | 2025-12-13 13:53:33 | 1,064 | 2.03314 | 2.034751 | 2.03246 | 0.001611 | 0.002291 | 0.00068 | 0.002291 | -34.687421 | 0.244253 | 0.244158 | 0.244531 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.156132023786856, 0.0021385394242089, -0.0021783849939343], [-0.002383298094843, 6.1563679778828995, -0.0021319799726895], [0.0019754038383948, 0.002399518019969, 6.1565743696313575]], "pbc": [true, true, true], "a": 6... | null | 0.244314 | 0.244531 | null | [
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0.067... | null | 6 | null | null | 0.051025 | -0.004732 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3173348_Cs2Rh1O5 | Cs2 Rh1 O5 | Cs4 Rh2 O10 | I4mm | 107 | 0.022721 | 2025-12-13 14:28:04 | 1,064 | 2.49404 | 2.395536 | 2.358005 | 0.098504 | 0.037531 | 0.136035 | 0.136035 | -39.822892 | 1.06524 | 0.85029 | 0.763993 | -39.787247 | 0.029169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.648842057119568, 0.177049689631771, -2.7278790911345703], [-3.469693377446808, 5.165156095418811, -0.8081952967067318], [0.1161930158966152, -0.182377783000263, 6.272789464218112]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.725294740183142, -0.03472376559095187, -2.9322564625781204], [-3.568892032324021, 5.311488767543996, -0.5663989793986042], [-0.028371644511104126, 0.032583917039944475, 6.439478547417643]], "pbc": [true, true, true], ... | 0.893174 | 1.06524 | [
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-0.1... | 6 | 6 | 0.878336 | 0.142657 | 0.844839 | 0.113685 | mattergen | mattergen_base |
mtgn_1384115_Cs2Ru2S4 | Cs2 Ru2 S4 | Cs4 Ru4 S8 | C2/c | 15 | 0.000025 | 2025-12-13 15:36:31 | 1,064 | 3.960485 | 2.592519 | 2.679817 | 1.367966 | 0.087298 | 1.280668 | 1.367966 | -42.238298 | 1.42956 | 0.202371 | 0.264608 | -42.662506 | 0.014167 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3699227393295965, -0.0089662645369424, -1.0500239289111502], [-1.9875507260174898, 6.094428724943538, -3.1548597859567438], [0.0087403213315997, 0.0243588895788037, 7.148986435612014]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.438343237920446, -0.00030444486332904824, -1.0569686038193493], [-2.044170869175036, 6.198462735220949, -3.386767066954762], [0.04060235495129277, -0.12822984185571396, 7.359225796406755]], "pbc": [true, true, true], ... | 0.632179 | 1.42956 | [
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mtgn_643948_Li2Sn1Hg1Te4 | Li2 Sn1 Hg1 Te4 | Li4 Sn2 Hg2 Te8 | I-42m | 121 | 0.000681 | 2025-12-13 14:34:28 | 1,064 | 3.555109 | 3.550895 | 3.569892 | 0.004214 | 0.018997 | 0.014783 | 0.018997 | -24.232313 | 0.221357 | 0.215073 | 0.225007 | -24.575701 | 0.008513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.823161857281487, 0.0091229235724871, -2.6162223590129874], [-1.1862366147941434, 5.701501446806977, -2.6198379994062235], [-0.0130464052387468, -0.0125791754264345, 7.762920305769377]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.028764983355053, 0.008338895811068787, -2.70689150822878], [-1.2291288876448319, 5.900769522723679, -2.7104750600836236], [-0.12312940453170698, -0.14793794140845662, 7.7874746297051995]], "pbc": [true, true, true], "... | 0.220479 | 0.225007 | [
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0.06828... | 1 | 1 | 0.294946 | 0.601212 | 0.323664 | 0.741419 | mattergen | mattergen_base |
mtgn_3446643_Zn6Ir1Pd1 | Zn6 Ir1 Pd1 | Zn6 Ir1 Pd1 | P-6m2 | 187 | -0.000103 | 2025-12-13 15:52:49 | 1,064 | 5.400854 | 2.83217 | 2.846028 | 2.568683 | 0.013857 | 2.554826 | 2.568683 | -22.786964 | 1.210049 | 4.898805 | 4.892451 | -23.938988 | 0.002312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.416144512270722, -0.0014260488573603, 0.0022757555050874], [0.0039034127299113, 4.6333172040750235, -2.675852562460157], [-0.002070602782519, 0.0004114531101355, 5.351984118908296]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.463497567016338, -0.001003398646057581, 0.002969601368302346], [0.004022081256090663, 4.720005084943262, -2.726174547264122], [-0.00130667340249888, 0.0002684051576113671, 5.452373536713276]], "pbc": [true, true, true... | 3.667102 | 4.898805 | [
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mtgn_3621481_Sc1H6Ir1 | Sc1 H6 Ir1 | Sc2 H12 Ir2 | Cm | 8 | 0.003975 | 2025-12-13 15:18:32 | 1,064 | 2.78709 | 3.077612 | 2.977258 | 0.290521 | 0.100354 | 0.190167 | 0.290521 | -37.819022 | 0.013168 | 0.019869 | 0.01624 | -37.883896 | 0.029035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8478503205339085, 0.0314463725720021, 1.415759663596896], [0.8095658927986993, 3.7119106252443967, 2.4056493310081772], [0.0737689136627763, 0.010703595648356, 4.49583000469419]], "pbc": [true, true, true], "a": 4.100... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.861742151744825, 0.0695788023249935, 1.4902847404372563], [0.8168243368203619, 3.7781817515055174, 2.613935438834003], [0.09696391724077168, 0.1503168230079173, 4.662336056277374]], "pbc": [true, true, true], "a": 4.1... | 0.016426 | 0.019869 | [
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mtgn_3647552_Rb1I4Br3 | Rb1 I4 Br3 | Rb1 I4 Br3 | P1 | 1 | 0.002296 | 2025-12-13 15:35:29 | 1,064 | 2.038441 | 2.623525 | 3.058247 | 0.585084 | 0.434721 | 1.019805 | 1.019805 | -15.77773 | 0.0156 | 0.037202 | 0.044405 | -15.909671 | 0.06804 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640065859632687, -0.1632428804478624, -0.7091166275518982], [-4.132740831849654, 8.872075795453014, -1.1060696228758664], [-0.0339245594968339, 0.0983105742057347, 8.737225097763007]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.875909032148374, 0.026913257585918927, -0.7790098009064051], [-3.9043502155905387, 9.432922458945821, -0.8555001644340532], [-0.06198219061511333, 0.4418312668030131, 9.456150476848396]], "pbc": [true, true, true], "a... | 0.032402 | 0.044405 | [
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0.040890236967... | 6 | 6 | 0.213751 | -0.061422 | 0.269771 | -0.064674 | mattergen | mattergen_base |
mtgn_1276902_Rb1Ta1I6 | Rb1 Ta1 I6 | Rb3 Ta3 I18 | R-3m | 166 | 0.001455 | 2025-12-13 15:57:40 | 1,064 | 3.449146 | 3.377534 | 3.466001 | 0.071612 | 0.088467 | 0.016855 | 0.088467 | -27.423988 | 0.445545 | 0.406125 | 0.450736 | -27.603397 | 0.010719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.015874713074242, 0.2054152042180517, -1.5055001103372294], [-1.8603105466708192, 6.778444423048547, -1.4770659523193728], [0.1725633914009757, 0.1964174095179568, 7.195316563337065]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.1571786347845725, 0.2173026124400603, -1.5362234748582804], [-1.8896241467378607, 6.908250109091727, -1.5049398650748758], [0.1745329841964118, 0.20066816507149415, 7.334329792484289]], "pbc": [true, true, true], "a":... | 0.434135 | 0.450736 | [
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0.078591... | 6 | 6 | 0.157545 | -0.00351 | 0.151331 | 0.000288 | mattergen | mattergen_base |
mtgn_3273608_Al1Cu3S4 | Al1 Cu3 S4 | Al2 Cu6 S8 | I-42m | 121 | 0.000002 | 2025-12-13 15:51:18 | 1,064 | 1.110405 | 1.112358 | 1.054851 | 0.001953 | 0.057506 | 0.055554 | 0.057506 | -35.464109 | 2.152278 | 2.110697 | 1.849976 | -36.562107 | 0.001438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.755774301334766, -0.0041386562432227, -2.1072457561397915], [-0.9308970426184606, 4.666343834668474, -2.1023395261690863], [0.0150605980676496, 0.0105464000112261, 6.425290455734237]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.805127373651293, -0.004611532901245617, -2.134721324483332], [-0.940722715407501, 4.713139655487576, -2.1291681582368134], [-0.010454766889270837, -0.019747326496292624, 6.451159060953108]], "pbc": [true, true, true],... | 2.03765 | 2.152278 | [
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0.02626... | 6 | 6 | -0.008494 | 0.079646 | -0.005377 | 0.087315 | mattergen | mattergen_base |
mtgn_794405_Li2V1Mo1N4 | Li2 V1 Mo1 N4 | Li4 V2 Mo2 N8 | I-4 | 82 | 0.00883 | 2025-12-13 14:01:22 | 1,064 | 2.142737 | 2.360664 | 2.516193 | 0.217927 | 0.155529 | 0.373456 | 0.373456 | -61.909093 | 1.138474 | 1.042609 | 1.131074 | -62.351437 | 0.010559 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190181299493701, 0.0037958304925827, -1.960931566291067], [-0.9239609459038443, 4.085726869750684, -1.9613696903143443], [0.0223438116788941, 0.0282099547503363, 5.500239389603892]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.262422796416727, 0.0040189880289793365, -1.9957897599719385], [-0.9392947689677085, 4.157227459855329, -1.9952890369610943], [-0.013740773902931656, -0.015749172384465316, 5.51995385131894]], "pbc": [true, true, true]... | 1.104052 | 1.138474 | [
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0.0128... | 6 | 6 | 0.544116 | 0.505393 | 0.554444 | 0.490789 | mattergen | mattergen_base |
mtgn_3368641_Rb4H1Cl3 | Rb4 H1 Cl3 | Rb8 H2 Cl6 | Cmmm | 65 | 0.001938 | 2025-12-13 14:46:05 | 1,064 | 1.609535 | 1.607701 | 1.608106 | 0.001834 | 0.000404 | 0.00143 | 0.001834 | -24.573178 | 0.00205 | 0.00199 | 0.00199 | -24.633507 | 0.006111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6629972361091845, 0.0033569232535391, -0.0015042328418444], [-0.0054718691101008, 7.602812363437552, -2.683147305014736], [0.0038952126541561, 0.0019826824998463, 8.066082606321629]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6452211333785485, 0.0029728050753032266, -0.001762927688695143], [-0.005986716258940517, 7.67107769563714, -2.694422771329667], [0.003438624175208773, 0.011033797767929926, 8.125559525400043]], "pbc": [true, true, tru... | 0.00201 | 0.00205 | [
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-... | 6 | 6 | 0.296319 | 0.138284 | 0.294691 | 0.139636 | mattergen | mattergen_base |
mtgn_3624546_Cr1Pd6Au1 | Cr1 Pd6 Au1 | Cr1 Pd6 Au1 | P4/mmm | 123 | 0.000004 | 2025-12-13 15:39:59 | 1,064 | 4.927358 | 4.92693 | 6.394376 | 0.000428 | 1.467446 | 1.467018 | 1.467446 | -43.967549 | 6.63247 | 6.632589 | 5.491889 | -44.557785 | 0.008224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8635049806737416, -0.0017087354938161, -0.0009559053210276], [0.0022999548190243, 3.8628140088954765, -0.0006109603454785], [0.0018971014500249, 0.0008670106358016, 7.785594942958857]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9717903603779345, -0.002175786867473368, -0.0009040127571504286], [0.0019455868677557254, 3.9717998638601952, -0.0004585942167474592], [0.0020793301378174396, 0.0012187786796007945, 7.906981051304394]], "pbc": [true, ... | 6.252316 | 6.632589 | [
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0.0417672389... | 6 | 6 | 0.879661 | 2.679901 | 0.888106 | 2.513097 | mattergen | mattergen_base |
mtgn_1383380_Rb2I6 | Rb2 I6 | Rb2 I6 | C2/m | 12 | -0.000068 | 2025-12-13 15:40:22 | 1,064 | 3.852927 | 5.92292 | 2.750027 | 2.069993 | 3.172893 | 1.1029 | 3.172893 | -17.284548 | 0.645094 | 1.134229 | 0.366669 | -17.15086 | 0.05945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.46636975041949, -0.1306213764658544, -0.7352568926309072], [-0.9197260318182349, 7.827186805080261, -2.3546422429445677], [-0.3709719456789531, -0.2545217098464969, 10.24592190250952]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.800237576692696, -0.2261626326537169, -0.5220340983617344], [-1.2111698327266827, 7.933020630053361, -2.594947609916763], [0.06611150481120007, -0.3509492221272686, 10.81514575218356]], "pbc": [true, true, true], "a":... | 0.715331 | 1.134229 | [
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0.03350152... | 1 | 1 | 0.142183 | 0.012289 | 0.135881 | 0.00817 | mattergen | mattergen_base |
mtgn_3485165_Zn4Pd3Rh1 | Zn4 Pd3 Rh1 | Zn8 Pd6 Rh2 | Cmmm | 65 | 0.000038 | 2025-12-13 15:58:55 | 1,064 | 3.808828 | 3.070115 | 2.789549 | 0.738712 | 0.280566 | 1.019279 | 1.019279 | -31.4615 | 1.891684 | 5.95818 | 5.506177 | -32.345242 | 0.002401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2488004936523645, 0.0016634457406417, 0.000121390802823], [-0.0021262018222926, 4.927382245543465, -1.7430783117400546], [3.19726476604e-05, 0.0134686358171466, 5.226736818492479]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.326330353456904, 0.0013969107789794267, 0.0005902046906971451], [-0.0026917061133855547, 4.99161415894975, -1.7739468457878849], [0.0006110100073799541, 0.005917294810451679, 5.297456188075913]], "pbc": [true, true, t... | 4.452014 | 5.95818 | [
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0.0463263... | 6 | 6 | 0.540462 | 0.368941 | 0.545955 | 0.35395 | mattergen | mattergen_base |
mtgn_1366035_Sr4Si1S1Br2 | Sr4 Si1 S1 Br2 | Sr4 Si1 S1 Br2 | P2/m | 10 | null | 2025-12-13 13:50:56 | 1,064 | 2.21304 | 3.048525 | 3.188376 | 0.835484 | 0.139851 | 0.975335 | 0.975335 | -31.085957 | 1.12185 | 0.563207 | 0.692343 | -31.403526 | 0.006366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.513949220227285, 0.0131226975443899, -0.012518341553058], [-0.0292209286796447, 7.419566380873242, -2.610982780544136], [0.0225303498191009, -0.0072428249169646, 7.711797296765005]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4934079609016555, 0.013244149474046233, -0.012919009477208785], [-0.028793434254220623, 7.484648367622268, -2.5917362567030713], [0.021800064011064567, 0.03583101044280009, 7.777666879939691]], "pbc": [true, true, tru... | 0.792467 | 1.12185 | [
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0.... | 6 | 6 | 0.156034 | 0.930387 | 0.151225 | 0.946948 | mattergen | mattergen_base |
mtgn_607494_Li2Tl1Ag1Pd4 | Li2 Tl1 Ag1 Pd4 | Li4 Tl2 Ag2 Pd8 | I4/mmm | 139 | 0.000049 | 2025-12-13 16:17:27 | 1,064 | 4.141898 | 4.357017 | 5.272651 | 0.215119 | 0.915634 | 1.130753 | 1.130753 | -32.182818 | 2.500424 | 2.479173 | 2.031293 | -32.336632 | 0.000276 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.739428660854406, -0.0233320684782387, -2.813397967118574], [-1.3253337247270798, 4.551365806755837, -2.8104954957543367], [-0.008174936419484, -0.0134657923404591, 5.65047342407939]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.754148936621317, 0.11182995901975036, -2.9305454594518796], [-1.199660683847528, 4.603249269285027, -2.9280062270070006], [-0.01021473689744655, -0.01668789782184598, 5.883055720578886]], "pbc": [true, true, true], "a... | 2.336963 | 2.500424 | [
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-0.0... | 6 | 6 | 0.426569 | 1.548244 | 0.454437 | 1.603109 | mattergen | mattergen_base |
mtgn_3512335_Sr6Cd2 | Sr6 Cd2 | Sr12 Cd4 | Cmcm | 63 | -0.000195 | 2025-12-13 14:38:38 | 1,064 | 2.209802 | 2.017872 | 2.118091 | 0.191931 | 0.10022 | 0.091711 | 0.191931 | -12.624102 | 3.983795 | 4.041164 | 4.05247 | -13.258842 | 0.010721 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.459646967198663, -0.0105711013673796, -0.0014778708587682], [-2.231316307823932, 7.4471160923474455, -0.0089805549869426], [0.0035747598743045, 0.0132813612052333, 10.7272318687545]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.569141136337673, -0.004650944411140621, -0.001515816466558896], [-2.277162080564033, 7.074365564573403, -0.007930115675745416], [0.0036844333806454192, 0.014536924461454336, 11.010903211418956]], "pbc": [true, true, t... | 4.02581 | 4.05247 | [
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mtgn_3537358_Na2Ce1V1S4 | Na2 Ce1 V1 S4 | Na2 Ce1 V1 S4 | P2/m | 10 | null | 2025-12-13 14:38:00 | 1,064 | 1.723962 | 1.725936 | 2.191861 | 0.001975 | 0.465925 | 0.4679 | 0.4679 | -44.067299 | 1.390663 | 2.095413 | 0.299928 | -45.057957 | 0.010463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7414161230715224, 0.0006397875287727, -4.17317755419e-05], [-0.0008739971635526, 6.087600850914228, -2.020961586645772], [-0.0004577654032789, 0.03903653159916, 6.9430550843077405]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.906491128437337, 0.0006020959089110197, 0.00027545660438381506], [-0.0011741976566459584, 6.172784660996605, -2.0593141592014232], [0.00010333560104394718, 0.017334688041878193, 7.005269761021041]], "pbc": [true, true... | 1.262001 | 2.095413 | [
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0.0474966... | 6 | 6 | 0.104337 | 0.114312 | 0.161105 | 0.119304 | mattergen | mattergen_base |
mtgn_3074307_Y2Cl6 | Y2 Cl6 | Y2 Cl6 | P-31m | 162 | -0.000014 | 2025-12-13 14:55:23 | 1,064 | 1.804274 | 1.842907 | 1.842934 | 0.038633 | 0.000027 | 0.03866 | 0.03866 | -42.267411 | 0.0023 | 0.002523 | 0.002523 | -42.306145 | 0.04386 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.117767622378725, -0.0021494114082981, 0.0113316787349433], [0.0109514594636353, 5.93604117617457, -3.4206454633919083], [-0.0038231614260273, -0.0071645465313491, 6.852164871529213]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.775466400711283, -0.0031364225586365695, 0.01016451376193822], [0.012105430940059145, 6.068619569689522, -3.4972598231146588], [-0.005864607671344715, -0.008359466594315848, 7.003836464698216]], "pbc": [true, true, tr... | 0.002449 | 0.002523 | [
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-0.039... | 6 | 6 | -0.033055 | -0.083931 | -0.034457 | -0.076859 | mattergen | mattergen_base |
mtgn_3514316_Ti2Al1Zn1Cu4 | Ti2 Al1 Zn1 Cu4 | Ti2 Al1 Zn1 Cu4 | P4/mmm | 123 | null | 2025-12-13 15:44:05 | 1,064 | 3.862468 | 3.863205 | 5.433329 | 0.000736 | 1.570124 | 1.57086 | 1.57086 | -37.047646 | 3.918336 | 3.917046 | 3.1768 | -39.127251 | 0.002493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.22701705749639, 0.0008378945743609, -0.0035768632179889], [-0.0014588285346702, 4.226994500238636, -0.0019163503158694], [0.0048530862084376, 0.0026222687626731, 5.802747010900202]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.246298540641486, 0.0005771359579030552, -0.003627309590770557], [-0.0017300328668821711, 4.2464977543659534, -0.0019214466187400172], [0.0049874634155050775, 0.0027099255400379733, 6.0170979096724295]], "pbc": [true, ... | 3.670728 | 3.918336 | [
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-0.086... | 6 | 6 | 0.136848 | 2.047802 | 0.134467 | 1.919573 | mattergen | mattergen_base |
mtgn_752028_Ce2Cd3Bi3 | Ce2 Cd3 Bi3 | Ce2 Cd3 Bi3 | P-4m2 | 115 | 0.00104 | 2025-12-13 14:46:23 | 1,064 | 5.395051 | 5.395503 | 5.133922 | 0.000453 | 0.261582 | 0.261129 | 0.261582 | -28.624442 | 3.831771 | 3.830764 | 4.378076 | -29.62468 | 0.026945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.511304607071395, -0.0020882845649404, 0.0038054418623436], [0.0020656499952231, 4.511306372751953, 0.0046918067815873], [-0.0086675473862291, -0.0149961280642931, 10.571826342993317]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.645138900427957, -0.0021275055655924796, 0.003797968394311315], [0.002148912139581251, 4.6451959004678764, 0.005616886348438278], [-0.008721661441794561, -0.012937149427885548, 10.297803683977062]], "pbc": [true, true... | 4.013537 | 4.378076 | [
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mtgn_1362625_Cs2S1O1F4 | Cs2 S1 O1 F4 | Cs4 S2 O2 F8 | I4mm | 107 | -0.001175 | 2025-12-13 14:09:46 | 1,064 | 1.644021 | 1.622314 | 1.614869 | 0.021706 | 0.007445 | 0.029151 | 0.029151 | -35.134456 | 0.001886 | 0.001695 | 0.00161 | -35.615959 | 0.005524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6537543730136735, 0.042786623244797, -2.813544653108361], [-3.48262763875958, 5.22501584813739, -0.6801213137905769], [0.0311711750902267, -0.0642778010545334, 6.316735194612058]], "pbc": [true, true, true], "a": 6.31... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.683611988663603, -0.04241779505540888, -2.8917459834789216], [-3.523636739764952, 5.284493828346149, -0.585320331252066], [-0.023666247178996885, 0.02117108234917314, 6.381123081427046]], "pbc": [true, true, true], "a... | 0.00173 | 0.001886 | [
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-0.20048... | 6 | 6 | 0.057168 | 0.051302 | 0.063618 | 0.048977 | mattergen | mattergen_base |
mtgn_983595_Tl3Sb1S4 | Tl3 Sb1 S4 | Tl6 Sb2 S8 | I-43m | 217 | 0.002576 | 2025-12-13 16:07:32 | 1,064 | 2.774087 | 2.775096 | 2.775222 | 0.00101 | 0.000126 | 0.001136 | 0.001136 | -29.624905 | 0.023611 | 0.023657 | 0.023638 | -29.965944 | 0.001192 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.458842477596132, 0.0068074640101494, -2.2868994066995247], [-3.240155550956648, 5.578463439243025, -2.2876252758218314], [-0.0021454020497807, 0.0039369418667995, 6.848947203110348]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.463400674883499, 0.005675269100402149, -2.2877437284086977], [-3.2434136870329047, 5.578190746553163, -2.288452901007276], [-0.002383481027970916, 0.0035470922596442392, 6.850808845924421]], "pbc": [true, true, true],... | 0.023635 | 0.023657 | [
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mtgn_3497274_Rb4Au1Br3 | Rb4 Au1 Br3 | Rb8 Au2 Br6 | I4/mmm | 139 | 0.00137 | 2025-12-13 14:51:20 | 1,064 | 1.790898 | 1.790256 | 1.787153 | 0.000642 | 0.003103 | 0.003745 | 0.003745 | -23.008055 | 0.004132 | 0.004106 | 0.004001 | -23.15472 | 0.00171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.415263683451936, 0.0009727116272758, -2.8650649883916044], [-1.2825484801247964, 6.2835040852915816, -2.8683826342339], [-0.0046095316877646, 0.0007063863171567, 8.607829574240412]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.400509352014846, 0.00017791300077832793, -2.8586181583483725], [-1.281679975443248, 6.273135754146217, -2.864849607173634], [-0.002795501516221521, -0.0010839333848774934, 8.592498828488901]], "pbc": [true, true, true... | 0.004079 | 0.004132 | [
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mtgn_634820_Tl2Te2S4 | Tl2 Te2 S4 | Tl2 Te2 S4 | P2 | 3 | 0.006648 | 2025-12-13 16:12:07 | 1,064 | 3.45813 | 3.582037 | 3.85587 | 0.123908 | 0.273833 | 0.397741 | 0.397741 | -28.226085 | 0.151527 | 0.513995 | 0.957203 | -28.257599 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.629447008733048, 0.024596072742665, -0.0032801978239746], [-0.0190997253605863, 5.554142849163735, -0.0492691069185432], [-0.0017642057694093, -0.0178224504668825, 8.115868018585061]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.650875857211122, 0.022758098942010238, -0.0062062786535981825], [-0.021734790860815506, 5.680408035579999, -0.2910528522866133], [-0.004973188652854906, -0.3695493653416959, 7.678866246762527]], "pbc": [true, true, tr... | 0.540908 | 0.957203 | [
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0.00... | 6 | 6 | 0.247674 | 0.194686 | 0.25808 | 0.219533 | mattergen | mattergen_base |
mtgn_3177110_Na2Mg1Ge1O4 | Na2 Mg1 Ge1 O4 | Na4 Mg2 Ge2 O8 | I-4 | 82 | 0.001853 | 2025-12-13 18:52:22 | 1,064 | 1.734476 | 1.735427 | 1.73678 | 0.000951 | 0.001354 | 0.002305 | 0.002305 | -44.572901 | 0.002393 | 0.002449 | 0.002505 | -44.624664 | 0.012712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.551289847025145, -0.0174704684086905, -2.8606808694328816], [-3.1640382122728825, 4.333599609026247, 0.3333697427119783], [-0.0111756694525486, 0.0304483344393928, 5.37626870175192]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.618180757629157, -0.16248109307298234, -3.027392850246189], [-3.2432483616034444, 4.442801933280737, 0.5197931904722777], [-0.11733673628260122, 0.17396721253992373, 5.521572255232368]], "pbc": [true, true, true], "a"... | 0.002449 | 0.002505 | [
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mtgn_3481561_Sr1Ca1Hg2O4 | Sr1 Ca1 Hg2 O4 | Sr2 Ca2 Hg4 O8 | C2/m | 12 | 0.000902 | 2025-12-13 18:28:30 | 1,064 | 2.022506 | 1.99723 | 2.434933 | 0.025276 | 0.437703 | 0.412427 | 0.437703 | -37.420532 | 0.005365 | 0.005082 | 0.009836 | -37.808418 | 0.002802 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.567405282143191, -0.0014349231809317, -1.052112610811969], [-0.2993026805938365, 6.376022280238049, -1.0248169945579881], [0.0325249419857762, 0.0247913234220052, 6.702537358421566]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6122065232245957, -0.001386953508797344, -1.0653475242324575], [-0.30191312056511865, 6.438379126870531, -1.034189864870698], [0.011197611082452584, 0.01586955499600407, 6.713146617289359]], "pbc": [true, true, true],... | 0.006761 | 0.009836 | [
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mtgn_1307123_Ce4Ir2Rh2 | Ce4 Ir2 Rh2 | Ce4 Ir2 Rh2 | P-1 | 2 | -0.000028 | 2025-12-13 19:20:36 | 1,064 | 4.892619 | 6.111762 | 6.232552 | 1.219143 | 0.12079 | 1.339933 | 1.339933 | -62.07543 | 3.019855 | 3.021346 | 3.085791 | -62.268234 | 0.007552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.698349894926238, -0.0368167752253904, -1.3088554354911999], [-1.3381979109717297, 5.355752494555169, -0.2451115197974661], [-0.0261062598110421, 0.071056209867353, 5.525616423342273]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.744558392778091, -0.010299642065396257, -1.3072894711855274], [-1.3538554783422554, 5.467567464041086, -0.3774501582354502], [0.0021237903586200355, -0.05137632602356114, 5.645186449195582]], "pbc": [true, true, true]... | 3.042331 | 3.085791 | [
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0.08188838... | 6 | 6 | 0.647938 | 1.251283 | 0.641735 | 1.112082 | mattergen | mattergen_base |
mtgn_3143606_Na2Mn1Ge1O4 | Na2 Mn1 Ge1 O4 | Na4 Mn2 Ge2 O8 | I-4 | 82 | null | 2025-12-13 18:51:33 | 1,064 | 2.051814 | 2.170742 | 2.32437 | 0.118927 | 0.153628 | 0.272556 | 0.272556 | -46.580239 | 1.012592 | 1.073135 | 1.147343 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.684901564923627, -0.220150462308414, -3.0891114895080825], [-3.2862946780907607, 4.522609592261475, 0.5594566695225544], [-0.1559911531901284, 0.2306453751800072, 5.610574732812165]], "pbc": [true, true, true], "a": 5... | null | 1.07769 | 1.147343 | null | [
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0.039440125418416815,
-0.... | null | 6 | null | null | 0.195181 | 0.526847 | mattergen | mattergen_base |
mtgn_3402964_Ba1Na2Sn1Te4 | Ba1 Na2 Sn1 Te4 | Ba2 Na4 Sn2 Te8 | I-42m | 121 | 0.000635 | 2025-12-13 18:33:36 | 1,064 | 3.382824 | 3.334559 | 3.351494 | 0.048265 | 0.016935 | 0.03133 | 0.048265 | -27.960904 | 0.134533 | 0.113958 | 0.121304 | -28.050644 | 0.000551 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.577882106256145, -0.0087954960326941, -2.5387339692358695], [-3.483489233427228, 5.809203784023131, -1.9635286739473936], [-0.0144827349484475, 0.0068780725303194, 7.052547060858267]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.629431186557971, 0.012826200600788323, -2.5449501662100986], [-3.504539909327175, 5.846602156014334, -2.0017510270400387], [-0.0016987337236310624, -0.014623946676604457, 7.103250458878217]], "pbc": [true, true, true]... | 0.123265 | 0.134533 | [
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0.0556835... | [
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0.057866561... | 1 | 1 | 0.306597 | 0.474754 | 0.346471 | 0.503956 | mattergen | mattergen_base |
mtgn_3481081_Tl1Ga7 | Tl1 Ga7 | Tl1 Ga7 | P4/mmm | 123 | -0.000973 | 2025-12-13 16:52:27 | 1,064 | 5.206541 | 5.207379 | 8.535542 | 0.000838 | 3.328163 | 3.329001 | 3.329001 | -22.560107 | 5.168643 | 5.174388 | 4.151816 | -23.580761 | 0.008828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6135493919223824, 0.0175572295117724, -0.0102144220872983], [-0.007171905113374, 4.613341814434234, -0.0081181139521504], [0.0170572501563078, 0.0125792030259617, 7.973372386517952]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.570466887394921, 0.014000040094247664, -0.007892089576124875], [-0.010506782969791536, 4.572190303156105, -0.0071919039756295905], [0.021586877333888626, 0.014616581993535542, 8.271420137045874]], "pbc": [true, true, ... | 4.831616 | 5.174388 | [
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-0.03629... | 6 | 6 | 0.898374 | 1.695993 | 0.89367 | 1.674345 | mattergen | mattergen_base |
mtgn_635052_Ce2Mg1Hg1Au4 | Ce2 Mg1 Hg1 Au4 | Ce6 Mg3 Hg3 Au12 | R-3m | 166 | -0.000055 | 2025-12-13 17:43:51 | 1,064 | 2.982146 | 2.96272 | 3.02775 | 0.019426 | 0.065029 | 0.045603 | 0.065029 | -31.354142 | 5.346569 | 5.365744 | 4.882752 | -31.765652 | 0.007776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.775490364142057, -0.0082380035786536, 1.4534376891271081], [2.157570585487166, 4.259525854764772, 1.4540859759628129], [0.0085034132477464, 0.0050958505511565, 8.591614769074226]], "pbc": [true, true, true], "a": 4.99... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.817427035660975, 0.0002634950823936881, 1.4613263952000817], [2.1842735989463895, 4.294349411012581, 1.4616052758007116], [-0.013642600522534826, -0.00924970194910689, 8.711329291037991]], "pbc": [true, true, true], "... | 5.198355 | 5.365744 | [
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0.048108300... | [
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0.051... | 6 | 6 | 0.2187 | 1.179226 | 0.217278 | 1.176017 | mattergen | mattergen_base |
mtgn_2933155_Rb2B2O4 | Rb2 B2 O4 | Rb4 B4 O8 | Ama2 | 40 | 0.004685 | 2025-12-13 17:28:53 | 1,064 | 1.595243 | 1.602093 | 1.573563 | 0.00685 | 0.02853 | 0.02168 | 0.02853 | -52.932962 | 0.001034 | 0.001248 | 0.000985 | -52.997681 | 0.009569 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.872476119663919, -0.0168643326616604, 3.582352594470908], [-0.0006584923577881, 4.726670105906131, 0.0188633742814169], [-0.133989754232273, -0.0268301099154404, 6.045736919060967]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.92650089481852, -0.018530337351512452, 3.665306872475485], [-0.0013276889253340102, 4.710292772855866, 0.017922911596941135], [-0.10054578081702605, -0.028284775027620862, 6.138234725777853]], "pbc": [true, true, true... | 0.001089 | 0.001248 | [
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-0.108... | [
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-0.10... | 0 | 0 | 0.101122 | 0.025877 | 0.095816 | 0.028386 | mattergen | mattergen_base |
mtgn_3273238_Sr1Bi1Au2O4 | Sr1 Bi1 Au2 O4 | Sr2 Bi2 Au4 O8 | C2/m | 12 | 0.008042 | 2025-12-13 19:40:20 | 1,064 | 2.342508 | 2.123177 | 3.410916 | 0.219331 | 1.287739 | 1.068408 | 1.287739 | -41.157679 | 0.557714 | 1.061405 | 1.635191 | -41.214172 | 0.009072 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5554490003998396, -0.0002570756663927, -1.0725432885109434], [-0.3072192337373244, 6.458696380983122, -1.0127442538720215], [0.0147466250853691, 0.046376531197848, 6.491187905873129]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6158660254300026, 0.0004895333154245433, -1.0898880766292642], [-0.3246524084958992, 6.5042582437323615, -1.0741730073323028], [0.003954236175547588, -0.004862357385840026, 6.559449368517712]], "pbc": [true, true, tru... | 1.08477 | 1.635191 | [
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0.... | [
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0.042... | 6 | 6 | 0.433757 | 0.08829 | 0.44165 | 0.078707 | mattergen | mattergen_base |
mtgn_863221_Rb1Hg7 | Rb1 Hg7 | Rb1 Hg7 | P2 | 3 | -0.000282 | 2025-12-13 19:33:21 | 1,064 | 4.139062 | 4.433553 | 3.74808 | 0.294491 | 0.685473 | 0.390982 | 0.685473 | -3.236651 | 2.047421 | 2.270064 | 1.164089 | -4.145668 | 0.02697 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.301669664555077, 0.0006565974409344, -2.2453540330069965], [-0.0041696560252107, 7.444888410918725, -0.0015644965486353], [-0.222321176093136, 0.008072921374646, 6.360750699865289]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.123017355635741, -0.00018434147984366112, -2.26541491390379], [-0.006431010384825549, 7.370936694316405, -0.004885881268328537], [0.010907665454205859, 0.004597554534012927, 6.970576384513671]], "pbc": [true, true, tr... | 1.827191 | 2.270064 | [
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-0.011429... | 6 | 6 | 1.553536 | 1.060982 | 1.621752 | 1.102461 | mattergen | mattergen_base |
mtgn_3374296_Na4Mg2Pb2 | Na4 Mg2 Pb2 | Na8 Mg4 Pb4 | I4/mmm | 139 | -0.000976 | 2025-12-13 18:42:16 | 1,064 | 4.76831 | 4.752438 | 4.77533 | 0.015872 | 0.022893 | 0.007021 | 0.022893 | -16.299068 | 2.627199 | 2.636184 | 3.25923 | -17.002176 | 0.018499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6508836650748675, -0.0126005153583211, -1.1832471082778067], [-0.3155366734269122, 4.639418704350287, -1.1867901290947098], [0.0710660714383469, 0.0823876538881848, 9.788242521665447]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.835501256499175, -0.003354150686005347, -1.245845338766296], [-0.3183300671477081, 4.8245472363365565, -1.2495380371794136], [-0.15839661028061908, -0.1629125237725361, 9.395137331307742]], "pbc": [true, true, true], ... | 2.840871 | 3.25923 | [
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-0.... | 6 | 6 | 0.757619 | 2.378512 | 0.722249 | 2.350379 | mattergen | mattergen_base |
mtgn_3609279_Sr2Br6 | Sr2 Br6 | Sr2 Br6 | P2_1/m | 11 | 0.002301 | 2025-12-13 19:07:28 | 1,064 | 2.028325 | 1.705317 | 1.750173 | 0.323008 | 0.044856 | 0.278152 | 0.323008 | -25.748544 | 0.014273 | 0.002609 | 0.002571 | -26.049212 | 0.051915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.775823487418385, -0.0027090588330905, -0.0017116261889934], [0.0060785068915894, 8.730297465162316, -2.4320264398185896], [0.002743328783663, 0.0368589278358363, 7.888759138394017]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.896287099524729, -0.007271216882829586, -0.0014990928289999245], [-0.0011425438325674655, 9.854625437667348, -2.504469681823717], [0.003217443968459504, -0.003391621691224272, 8.008056014776791]], "pbc": [true, true, ... | 0.006485 | 0.014273 | [
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0.0150... | [
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0.01807358... | 6 | 6 | 0.222565 | -0.030102 | 0.210988 | -0.033972 | mattergen | mattergen_base |
mtgn_3257137_H3Pd5 | H3 Pd5 | H3 Pd5 | P-1 | 2 | -0.000361 | 2025-12-13 18:01:40 | 1,064 | 4.825273 | 4.297864 | 3.307034 | 0.527409 | 0.99083 | 1.518239 | 1.518239 | -36.659322 | 3.578751 | 3.034391 | 3.02983 | -36.585361 | 0.011151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.653278817849328, 0.0045099025724336, 1.6479443527530608], [1.8632408414474244, 4.5380446806616614, 0.7815154900347878], [0.0012648651478061, -0.0385935312732495, 4.868458480592681]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.693029229387681, -0.005679551472297907, 1.6652531922644065], [1.8627589605912502, 4.590526021735735, 0.8073720226049063], [-0.030935490199941497, -0.019313080194054505, 4.9910749566856145]], "pbc": [true, true, true],... | 3.214324 | 3.578751 | [
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0.0288... | [
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0.0329946... | 6 | 6 | 1.726749 | 0.802317 | 1.688384 | 0.703446 | mattergen | mattergen_base |
mtgn_1386500_Hg3B1F4 | Hg3 B1 F4 | Hg9 B3 F12 | R3 | 146 | -0.000003 | 2025-12-13 19:33:29 | 1,064 | 2.004147 | 1.676002 | 2.131904 | 0.328145 | 0.455902 | 0.127757 | 0.455902 | -28.434148 | 0.524887 | 0.568227 | 0.443524 | -29.333607 | 0.029863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.321175088406624, -0.1118398272697757, -0.9535131330898362], [-1.2103501475247447, 5.244206395625813, -1.0117823547214426], [-0.0403423448687356, -0.1177438069156569, 5.386488760149813]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.378412344399589, 0.05467920637418775, -0.8658653519815848], [-1.0525881749446562, 5.292155243989682, -0.8877547751239405], [0.06094903081565092, 0.0448509828647469, 5.457102345362598]], "pbc": [true, true, true], "a":... | 0.512213 | 0.568227 | [
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0.030163649516103366,
-0.08865584... | 6 | 6 | 0.20906 | -0.01227 | 0.184067 | -0.00496 | mattergen | mattergen_base |
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