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values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3148814_Na2Mn2As2N1 | Na2 Mn2 As2 N1 | Na4 Mn4 As4 N2 | C2/m | 12 | -0.000074 | 2025-12-12 23:47:01 | 1,064 | 3.943086 | 4.453849 | 3.293526 | 0.510763 | 1.160323 | 0.64956 | 1.160323 | -40.625745 | 2.236231 | 3.749263 | 1.40553 | -40.933437 | 0.016355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.573160685172591, -9.81169578998e-05, 1.1708531246424962], [1.4319322201159115, 5.132993449213835, 1.6657963345417932], [-0.0531439304922512, 0.0537455068419114, 6.1827835822762855]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6484796670392674, -0.00010122034228627742, 1.1977294500942712], [1.472152131610197, 5.221510281901192, 1.6733849787235668], [-0.044586472396045095, 0.024596358774919093, 6.2951295571080434]], "pbc": [true, true, true]... | 2.463674 | 3.749263 | [
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0.027994564... | 6 | 6 | 0.506811 | 0.343915 | 0.47341 | 0.351122 | mattergen | mattergen_base |
mtgn_762433_Ba1Pd3Au2 | Ba1 Pd3 Au2 | Ba2 Pd6 Au4 | Cmmm | 65 | 0.000004 | 2025-12-12 19:51:29 | 1,064 | 5.663476 | 4.421719 | 3.87514 | 1.241757 | 0.546579 | 1.788336 | 1.788336 | -26.72984 | 3.339336 | 1.705287 | 2.253067 | -26.728207 | 0.001107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.45268541950321, 0.0012910148885562, -0.0002976146993446], [-0.0013456246113726, 4.876691628613488, -2.7170570176147932], [0.0001401879919641, 0.0079654923750878, 5.582662199107875]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.543508841300134, 0.0009195689546512638, -0.00033936566796658336], [-0.0017721007615169233, 4.926026786231955, -2.749390682925571], [9.490680838652385e-05, 0.004018066598086881, 5.641868163269296]], "pbc": [true, true,... | 2.432563 | 3.339336 | [
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0.0418508... | 6 | 6 | 0.296347 | 1.51561 | 0.289667 | 1.492971 | mattergen | mattergen_base |
mtgn_664070_Ta2B4W2 | Ta2 B4 W2 | Ta2 B4 W2 | Pmc2_1 | 26 | 0 | 2025-12-12 17:34:34 | 1,064 | 4.404015 | 1.930243 | 4.23739 | 2.473772 | 2.307147 | 0.166625 | 2.473772 | -81.328733 | 3.107869 | 5.462421 | 2.895285 | -81.254799 | 0.012579 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0975462508686404, 0.0009392589863231, -0.0004924588326915], [-0.0013738915406239, 4.5675593892016755, -0.0021922864054736], [0.0008768285669023, 0.003034832290317, 6.032386153886766]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.139689337497588, 0.0009079117410188197, -0.00047689991781314696], [-0.0014474452549539808, 4.595676473010973, -0.0021175406889732506], [0.0009271910274098068, 0.003176336362220266, 6.084363891206163]], "pbc": [true, t... | 3.821858 | 5.462421 | [
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0.272186966380... | 6 | 6 | 0.908575 | 1.038099 | 0.965122 | 1.053418 | mattergen | mattergen_base |
mtgn_1293428_Rb3Sn2Sb2 | Rb3 Sn2 Sb2 | Rb6 Sn4 Sb4 | C2/m | 12 | 0.000671 | 2025-12-12 22:26:22 | 1,064 | 3.935868 | 2.689559 | 2.678574 | 1.246309 | 0.010985 | 1.257294 | 1.257294 | -21.209994 | 0.416719 | 0.478461 | 0.614133 | -21.565611 | 0.00648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.320135745068991, -0.0017949993042763, -1.03388150627693], [-0.1410980908951941, 7.162988139224706, -0.6191364327741744], [-0.0111587416522327, 0.045850967540091, 9.500403329747169]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298595568116657, 0.0004862216589360023, -1.0282241242014192], [-0.14841964028596963, 7.309351529334543, -0.6650173646139507], [0.024695717951303296, -0.004871099824660678, 9.597898978985203]], "pbc": [true, true, true... | 0.503104 | 0.614133 | [
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-0.0... | 1 | 1 | 0.790618 | 0.526822 | 0.788924 | 0.511521 | mattergen | mattergen_base |
mtgn_1318229_Cs2Tl2Pt3 | Cs2 Tl2 Pt3 | Cs4 Tl4 Pt6 | Amm2 | 38 | 0.000486 | 2025-12-13 04:36:35 | 1,064 | 3.443917 | 3.269455 | 3.235671 | 0.174462 | 0.033785 | 0.208246 | 0.208246 | -25.469887 | 1.473148 | 3.318198 | 0.893401 | -25.900187 | 0.022263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.403971370410462, 0.0007145966875695, -1.0336994257745697], [-0.0011290753158161, 5.727254180730969, -0.0010134579279569], [-0.0636201610805779, -0.0027826280428945, 9.347898708544024]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.505530052953804, 0.0007068760210054313, -1.0679256759551585], [-0.0009358299730472357, 5.684671925952654, -0.00010151560062144462], [-0.046582522571642394, -0.0012316657685123471, 9.734809044895197]], "pbc": [true, tr... | 1.894916 | 3.318198 | [
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... | 6 | 6 | 1.452708 | 2.761214 | 1.579654 | 2.69032 | mattergen | mattergen_base |
mtgn_812946_Li1Hf1F5 | Li1 Hf1 F5 | Li2 Hf2 F10 | I-4 | 82 | 0.001226 | 2025-12-13 02:01:36 | 1,064 | 1.445407 | 1.497331 | 1.488489 | 0.051925 | 0.008842 | 0.043083 | 0.051925 | -45.99483 | 0.000588 | 0.000801 | 0.000773 | -46.358696 | 0.020511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.82199501319612, -0.0009912914933785, -1.577558345003511], [-1.9025762451389614, 4.935505970164966, 0.7875264391830666], [-0.0321489400777139, -0.0106092626533303, 5.346752737849681]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.836378156936435, 0.0020732417282743076, -1.5804599569066928], [-1.9039173168220878, 5.0399810664678135, 0.7934102851325388], [0.004906329731246287, -0.006112257992699942, 5.446675414748009]], "pbc": [true, true, true]... | 0.000721 | 0.000801 | [
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-0.088052... | 0 | 0 | 0.381738 | 0.057985 | 0.37333 | 0.078475 | mattergen | dft_band_gap |
mtgn_682623_Na2Cd2O3 | Na2 Cd2 O3 | Na4 Cd4 O6 | C2/m | 12 | 0.002006 | 2025-12-12 22:14:50 | 1,064 | 2.829707 | 2.055316 | 2.781948 | 0.77439 | 0.726632 | 0.047759 | 0.77439 | -27.051601 | 0.203078 | 0.097601 | 0.494707 | -27.328157 | 0.015983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.198907058406248, 0.0081029852342059, -0.9612231222431835], [-0.4432408528756228, 5.724467406900561, -1.4301856450876673], [-0.0035222781864013, 0.000384263721233, 5.791251287950735]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2050955847663, 0.007706341143776709, -0.962750804877161], [-0.4253791259731749, 5.814650713093427, -1.367086598783688], [0.01922200489404939, 0.08748457657183865, 5.87690784448749]], "pbc": [true, true, true], "a": 3.... | 0.265128 | 0.494707 | [
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-0.10... | 0 | 0 | 0.120474 | 0.056729 | 0.094267 | 0.032062 | mattergen | mattergen_base |
mtgn_3377110_Ti2Nb4Al2 | Ti2 Nb4 Al2 | Ti4 Nb8 Al4 | Ama2 | 40 | 0.000579 | 2025-12-12 17:54:22 | 1,064 | 4.594348 | 4.414456 | 4.589936 | 0.179892 | 0.17548 | 0.004412 | 0.179892 | -65.39477 | 4.071024 | 4.961766 | 4.069523 | -65.421631 | 0.002636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.088523216213256, -0.006121119389154, 0.0161222482166006], [0.0059585772341594, 5.101675086064275, 0.0053709135761344], [-0.0191592471201606, -0.0100302593781986, 5.088676186817706]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.170887623667687, -0.006230567951060087, 0.023045707726975135], [0.0060578581194723835, 5.189138294198035, 0.0052389577066579976], [-0.012809144992517963, -0.010429219211251685, 5.171729841803354]], "pbc": [true, true,... | 4.367438 | 4.961766 | [
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-0.04063801... | 6 | 6 | 0.604918 | 2.460112 | 0.596353 | 2.366107 | mattergen | mattergen_base |
mtgn_610663_Cs3Ti1S4 | Cs3 Ti1 S4 | Cs6 Ti2 S8 | I-43m | 217 | 0.013355 | 2025-12-13 02:01:35 | 1,064 | 2.115555 | 2.116937 | 2.113741 | 0.001382 | 0.003196 | 0.001814 | 0.003196 | -35.604316 | 0.262437 | 0.261959 | 0.265335 | -36.385166 | 0.008434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.844868793883036, 0.0035981432017546, -2.4222449087599305], [-3.4337576525381794, 5.930670583067527, -2.4208357380161205], [0.0088912233998573, 0.0060854544941727, 7.252600857035547]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.944844146137094, 0.004545672329304745, -2.4593466832002657], [-3.4831607360780774, 6.016339719619387, -2.457987575853584], [0.00914657863602145, 0.006302607901677785, 7.364040334596745]], "pbc": [true, true, true], "a... | 0.263244 | 0.265335 | [
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-0.... | 6 | 6 | 0.06359 | 0.045596 | 0.064423 | 0.041214 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3596999_Cs2Rb2Hg2 | Cs2 Rb2 Hg2 | Cs2 Rb2 Hg2 | P-1 | 2 | -0.000551 | 2025-12-12 19:14:49 | 1,064 | 1.735838 | 1.314004 | 1.766599 | 0.421834 | 0.452595 | 0.030761 | 0.452595 | -5.002999 | 3.257735 | 2.770236 | 2.844534 | -5.299055 | 0.014924 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.169444167415117, -0.0060351972262977, 1.3679278729356281], [-0.3637002990804343, 7.6200968027858496, 1.4491056478880022], [0.0401692052617808, 0.0878765837067966, 10.060785583421596]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.146261016894046, -0.0070013338130641405, 1.3421164835687105], [-0.3509738637675063, 7.453781188816991, 1.373794392229098], [0.03638846480274709, 0.01977734019072326, 9.88383325070219]], "pbc": [true, true, true], "a":... | 2.957501 | 3.257735 | [
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-0.14... | 6 | 6 | 0.42371 | 1.978903 | 0.421872 | 1.949323 | mattergen | mattergen_base |
mtgn_1277113_Na2Fe1P2Ir1 | Na2 Fe1 P2 Ir1 | Na2 Fe1 P2 Ir1 | P-4m2 | 115 | -0.000062 | 2025-12-12 19:50:08 | 1,064 | 4.757592 | 4.757713 | 3.809118 | 0.000121 | 0.948595 | 0.948474 | 0.948595 | -33.559642 | 1.187554 | 1.187913 | 1.010536 | -33.677879 | 0.024554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8866588090556364, 0.002273808001994, -0.0004122168158287], [-0.0020037550013627, 3.8870268959394694, -0.0002968708690934], [0.0010300280126055, 0.0001933352826538, 6.477630110693945]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.901191269889489, 0.0021451753666298355, -0.00022440408564854922], [-0.002148288043037265, 3.9011966030110585, 0.00011527740963518504], [0.00139427281162055, 0.0008451485373795833, 6.892974317635068]], "pbc": [true, tr... | 1.128668 | 1.187913 | [
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0.0325237564558... | 6 | 6 | 0.519483 | 0.349379 | 0.429956 | 0.35472 | mattergen | mattergen_base |
mtgn_3176142_Li1Y2In1Te4 | Li1 Y2 In1 Te4 | Li1 Y2 In1 Te4 | P2/m | 10 | 0.003208 | 2025-12-12 20:20:14 | 1,064 | 3.699461 | 3.694059 | 3.687865 | 0.005402 | 0.006194 | 0.011596 | 0.011596 | -38.875223 | 0.101555 | 0.195381 | 0.160784 | -39.045082 | 0.007402 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.352240388852907, -0.0007214663731632, 0.0028215485170213], [0.0041903989851122, 7.5257042654191375, -2.5123239300947557], [-0.0053708614587978, -0.0170374058617655, 7.540384164134362]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.395444974903422, -0.001853263261447571, 0.003444308902150622], [0.0019510663110153795, 7.630397836669484, -2.5375394564062663], [-0.0043980738496413796, -0.013696736996808302, 7.6267948848599065]], "pbc": [true, true,... | 0.152574 | 0.195381 | [
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0.03711304413... | 1 | 1 | 0.228441 | 0.182834 | 0.24386 | 0.243113 | mattergen | mattergen_base |
mtgn_3401103_Mg1Ge1F6 | Mg1 Ge1 F6 | Mg1 Ge1 F6 | P312 | 149 | 0.003798 | 2025-12-12 19:26:56 | 1,064 | 1.504959 | 1.505025 | 1.506984 | 0.000066 | 0.001959 | 0.002025 | 0.002025 | -39.446027 | 0.000698 | 0.000698 | 0.000697 | -40.092232 | 0.012082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.824648497548935, -0.0069675105978012, -0.0032734199754989], [-2.4075632897616575, 4.18129587602236, -7.36132372348e-05], [0.0032975104260452, 0.0020483474923144, 4.549505752583275]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.880785464851606, -0.005351786233957724, -0.003670916508534889], [-2.4341053535168578, 4.230239336528339, -0.00040753936961522835], [0.0029559522235898944, 0.001495295214211692, 4.549980694805873]], "pbc": [true, true,... | 0.000697 | 0.000698 | [
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-0.08689... | 6 | 6 | -0.009148 | 0.101959 | -0.000997 | 0.116017 | mattergen | mattergen_base |
mtgn_3331459_Ir2S2Cl2 | Ir2 S2 Cl2 | Ir2 S2 Cl2 | Pmmn | 59 | -0.006632 | 2025-12-12 21:13:04 | 1,064 | 3.4645 | 6.202835 | 2.826263 | 2.738335 | 3.376572 | 0.638237 | 3.376572 | -32.071462 | 0.068249 | 10.123219 | 0.021477 | -32.296028 | 0.06913 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5579411523729503, -0.0014204734041715, 0.0032601303036146], [0.0018193390621396, 4.616252157607237, 0.0005031684524081], [-0.0026075037538508, -0.0053602454402536, 7.312403931504722]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5521758018346374, -0.0014025076727173672, 0.0010656915647694733], [0.001874912512559046, 4.756736606913946, 0.0035056020627225455], [-0.007980260700421899, -0.0006966276351202103, 8.153051152224217]], "pbc": [true, tr... | 3.404315 | 10.123219 | [
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0.0671369613... | 6 | 6 | 1.012514 | 0.188804 | 1.043038 | 0.242564 | mattergen | mattergen_base |
mtgn_3176835_Li1Co1Pb1O4 | Li1 Co1 Pb1 O4 | Li2 Co2 Pb2 O8 | I-4m2 | 119 | null | 2025-12-13 00:29:35 | 1,064 | 1.868261 | 1.920312 | 3.003182 | 0.052051 | 1.08287 | 1.134921 | 1.134921 | -39.791548 | 2.477277 | 2.38042 | 1.264359 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.718454306376203, -0.0005624509717753, -1.3471857790955488], [-0.4883941168154806, 3.6874422789826413, -1.348397572333938], [0.0786612621723365, 0.0896895813582685, 6.023261389145901]], "pbc": [true, true, true], "a": ... | null | 2.040685 | 2.477277 | null | [
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-0.10975... | null | 0 | null | null | 0.181838 | 0.28054 | mattergen | mattergen_base |
mtgn_672140_Rb2Tl1Sn3 | Rb2 Tl1 Sn3 | Rb4 Tl2 Sn6 | Imm2 | 44 | 0.00006 | 2025-12-12 20:18:10 | 1,064 | 4.384774 | 3.780441 | 3.828144 | 0.604332 | 0.047703 | 0.55663 | 0.604332 | -16.696002 | 0.882463 | 0.376213 | 0.369709 | -17.391781 | 0.018292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.24524420760668, -0.0208145319836022, -1.1601121024836298], [-0.9225489373877706, 6.7830010618955265, -3.4837450055876267], [-0.0433752316791246, -0.1368435931853466, 8.189771045071963]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.400116677376901, -0.018336430686102554, -1.2015899282407496], [-0.9380421361151859, 6.91891922184852, -3.559159733469339], [-0.07385611749061666, -0.1384139855662532, 8.377154446865722]], "pbc": [true, true, true], "a... | 0.542795 | 0.882463 | [
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0.0075773... | 1 | 1 | 1.324215 | 1.777726 | 1.322225 | 1.696473 | mattergen | mattergen_base |
mtgn_3424145_Ni1Sb4Ru1 | Ni1 Sb4 Ru1 | Ni1 Sb4 Ru1 | P2/m | 10 | 0.004293 | 2025-12-12 19:08:03 | 1,064 | 4.893505 | 4.890737 | 5.759273 | 0.002767 | 0.868535 | 0.865768 | 0.868535 | -32.34308 | 1.770449 | 2.072489 | 2.435759 | -32.720802 | 0.008108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3798585617762265, 0.0008984541214624, -0.0009275331673209], [-0.0015377432896975, 5.742220255204665, -0.0238328841165689], [0.0014209931404396, 0.0234232783680021, 6.517980833542945]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.299409720204868, 0.0010612363561098082, -0.0008673336738337192], [-0.0012793089574868288, 5.90143526413698, -0.038222536662276964], [0.0015393173752310846, 0.008310945478269452, 6.6081133770872125]], "pbc": [true, tru... | 2.092899 | 2.435759 | [
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0.051872015... | 6 | 6 | 0.974346 | 1.266614 | 0.976102 | 1.173675 | mattergen | mattergen_base |
mtgn_3385307_Ca2Ga2Rh2 | Ca2 Ga2 Rh2 | Ca2 Ga2 Rh2 | P4/nmm | 129 | -0.000017 | 2025-12-12 17:56:46 | 1,064 | 3.606828 | 3.607342 | 3.342967 | 0.000514 | 0.264375 | 0.263861 | 0.264375 | -28.361721 | 2.550648 | 2.551061 | 4.302212 | -28.886822 | 0.014361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.276332319435085, -0.0033546286533188, -0.0001562038838044], [0.0035847526960057, 4.2768095561942765, 0.002236544592325], [0.0014413661931985, -0.0037521008974123, 6.750120830291068]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353389886366045, -0.003334905545596736, -0.0006915212938176933], [0.0037302706951752394, 4.355043960968397, 0.0032685833237826793], [0.0006255685089398042, -0.0022264892585876685, 6.812538450065706]], "pbc": [true, tr... | 3.134641 | 4.302212 | [
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0.... | 6 | 6 | 0.990637 | 1.241329 | 1.022401 | 1.161884 | mattergen | mattergen_base |
mtgn_3326477_Li1Mg1V1O4 | Li1 Mg1 V1 O4 | Li1 Mg1 V1 O4 | P1 | 1 | null | 2025-12-13 02:50:44 | 1,064 | 2.478079 | 2.275716 | 2.327665 | 0.202363 | 0.051949 | 0.150414 | 0.202363 | -48.690908 | 0.016585 | 0.009008 | 0.011106 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.314520087581314, 0.561311120289868, -1.5663566996149094], [-0.4297194159946031, 4.781555818232983, -2.53181888729507], [0.1370207100059842, -1.0358902332473654, 5.495518690803528]], "pbc": [true, true, true], "a": 3.7... | null | 0.012233 | 0.016585 | null | [
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-0.03... | null | 6 | null | null | 0.452751 | 0.366251 | mattergen | mattergen_base |
mtgn_3618688_Li3Tl2Sn1 | Li3 Tl2 Sn1 | Li3 Tl2 Sn1 | P-3m1 | 164 | -0.000236 | 2025-12-12 21:00:39 | 1,064 | 2.352654 | 2.354179 | 2.602933 | 0.001525 | 0.248754 | 0.250279 | 0.250279 | -15.472345 | 6.550602 | 6.549989 | 5.28838 | -16.042114 | 0.018035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8624830385219155, -0.0027551922412133, -0.0026440645391407], [-2.429315573064512, 4.2123132560652286, 0.0035759301042622], [0.0039856952849223, -0.0031372701909198, 5.982609154892489]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.943378069977344, -0.0010931217969478134, -0.005108696360940794], [-2.4682513170317644, 4.285989396218048, 0.0066278692264932], [0.001010446290324219, -0.000580610697227052, 6.03473101535043]], "pbc": [true, true, true... | 6.129657 | 6.550602 | [
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0.003689... | 6 | 6 | 0.787694 | 1.474078 | 0.743713 | 1.400401 | mattergen | mattergen_base |
mtgn_3583786_Na2Tl2Pd2 | Na2 Tl2 Pd2 | Na4 Tl4 Pd4 | Ima2 | 46 | -0.001453 | 2025-12-12 21:06:51 | 1,064 | 1.961946 | 1.82009 | 1.900345 | 0.141856 | 0.080255 | 0.061601 | 0.141856 | -18.61795 | 6.170837 | 4.932558 | 5.71541 | -19.005278 | 0.017275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.343468114285532, 0.0151005789114935, -1.452756133390913], [-3.140710158565053, 4.322732416572161, -1.4589058603376468], [0.0447261445345277, -0.010201505971845, 5.537184241759327]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.485024784818882, -0.033711947277266036, -1.4877257633120686], [-3.2547233025319473, 4.42551905682166, -1.461069392381], [0.04915093326934858, 0.03785077561044381, 5.682475829417499]], "pbc": [true, true, true], "a": 5... | 5.606268 | 6.170837 | [
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-0.0... | 6 | 6 | 0.296537 | 1.271699 | 0.240495 | 1.195766 | mattergen | mattergen_base |
mtgn_2928172_Sn4Te3 | Sn4 Te3 | Sn8 Te6 | C2/m | 12 | 0.006361 | 2025-12-13 03:21:39 | 1,064 | 5.180009 | 5.338094 | 5.493178 | 0.158085 | 0.155084 | 0.313169 | 0.313169 | -25.745582 | 4.127589 | 4.32365 | 4.581146 | -26.784409 | 0.01046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.269946451516718, -0.0369834640419948, 0.7950593387061802], [2.0381465603202025, 3.752353694254037, 0.7966555590404842], [-0.0076014928102828, -0.0085471726680909, 13.451374293566694]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.420387516208367, -0.0009405923533092858, 0.7732121778570366], [2.1427279722176933, 3.864995442894979, 0.7740789194442554], [-0.01623935901447179, -0.01619026620811522, 13.121615304347879]], "pbc": [true, true, true], ... | 4.344128 | 4.581146 | [
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0.1207655512... | 1 | 1 | 0.608202 | 5.00823 | 0.658007 | 5.365905 | mattergen | mattergen_base |
mtgn_3505883_Sc2Al3Re1 | Sc2 Al3 Re1 | Sc6 Al9 Re3 | R-3m | 166 | -0.000002 | 2025-12-12 17:58:35 | 1,064 | 3.291896 | 3.095401 | 3.998905 | 0.196495 | 0.903504 | 0.707008 | 0.903504 | -38.779353 | 4.221822 | 4.186324 | 4.385914 | -39.390114 | 0.004674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.559209653217495, 0.0268211928928376, 2.58290540794666], [1.512288626175728, 4.299731118271118, 2.58558551829875], [0.0339550224715023, 0.0211146919206003, 5.24024215186519]], "pbc": [true, true, true], "a": 5.24008705... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.614532824051066, 0.010167488185411527, 2.586780296120335], [1.5145319398453059, 4.357197928941669, 2.5895791046899372], [0.010582434679278545, 0.00450530349949818, 5.2901245390816705]], "pbc": [true, true, true], "a":... | 4.264686 | 4.385914 | [
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0.062866... | 6 | 6 | 0.331051 | 1.853857 | 0.308731 | 1.797701 | mattergen | mattergen_base |
mtgn_612256_Mn2F5 | Mn2 F5 | Mn4 F10 | Immm | 71 | 0.004777 | 2025-12-13 02:23:29 | 1,064 | 1.063372 | 1.312778 | 1.082648 | 0.249406 | 0.23013 | 0.019276 | 0.249406 | -39.013464 | 1.979081 | 1.46468 | 1.641715 | -41.917126 | 0.019324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3613469525435122, -0.0028527094750233, 1.2446557873665944], [1.4014600091455087, 4.798815791893575, 1.3911020145511983], [-0.0087943507060063, 0.0307704937297539, 5.18559866063531]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5369987163173136, -0.004299822342240341, 1.308841857777712], [1.4897804824436514, 5.1147340300191155, 1.4172204558613355], [-0.030408477124361972, -0.026789623074760675, 5.510022567927206]], "pbc": [true, true, true],... | 1.695159 | 1.979081 | [
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-0.0... | 6 | 6 | 0.183411 | 0.166626 | 0.381172 | 0.212277 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3550429_Be1Si1Hg1O4 | Be1 Si1 Hg1 O4 | Be2 Si2 Hg2 O8 | I-4 | 82 | 0.00481 | 2025-12-13 02:24:30 | 1,064 | 2.064689 | 2.052666 | 2.03097 | 0.012022 | 0.021697 | 0.033719 | 0.033719 | -43.452105 | 0.006272 | 0.006236 | 0.006179 | -43.559631 | 0.003036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.183377031058499, -0.0036435820045764, -2.2669295322693293], [-1.22575501979643, 3.9987459285626126, -2.2684257989528924], [0.0052372502601011, 0.0074677617467005, 5.004517571321881]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212799751678567, -0.002781391282408807, -2.2833650906936676], [-1.2339220028692615, 4.026632771283612, -2.285599815627787], [-0.010098103614722399, -0.01417920088810463, 5.012466190050732]], "pbc": [true, true, true],... | 0.006229 | 0.006272 | [
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mtgn_3600544_Rb2Na1Cd2Au2 | Rb2 Na1 Cd2 Au2 | Rb6 Na3 Cd6 Au6 | R-3m | 166 | -0.001986 | 2025-12-13 05:25:21 | 1,064 | 1.188191 | 1.32766 | 2.688271 | 0.139469 | 1.36061 | 1.50008 | 1.50008 | -12.955243 | 3.950417 | 3.731941 | 1.325443 | -13.416008 | 0.012163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.816153502352632, 0.0044830206937729, 0.9710417638122156], [2.315310552457388, 4.223189926385004, 0.9782716108722294], [0.0731219017239899, 0.0362015573611864, 12.28810144230003]], "pbc": [true, true, true], "a": 4.913... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.849687412027827, 0.0009995704423397252, 0.9626538235158961], [2.3279575622135713, 4.25230808301085, 0.9717750172835385], [-0.08377052014588986, -0.052716428475193984, 12.96827060959063]], "pbc": [true, true, true], "a... | 3.0026 | 3.950417 | [
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mtgn_611839_Fe4N4 | Fe4 N4 | Fe2 N2 | P6_3mc | 186 | 0.005635 | 2025-12-13 00:55:18 | 1,064 | 5.966464 | 4.449083 | 5.63973 | 1.517381 | 1.190647 | 0.326734 | 1.517381 | -66.371829 | 4.772232 | 5.177146 | 4.909384 | -67.879547 | 0.002146 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9236187363815835, 0.0037314881843272, 0.0010283161181908], [-0.006422477618447, 5.054886770817905, -0.0015661168929533], [-0.0018847660217213, 0.0017388601551406, 5.097693829477022]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9502720960589515, 0.0036663951005475345, 0.001111024571567506], [-0.006604015011381402, 5.059927112566977, -0.0017910062843511517], [-0.0017565849809792126, 0.0015160034456466204, 5.104091614682235]], "pbc": [true, tr... | 4.952921 | 5.177146 | [
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0.088... | 6 | 6 | 0.571003 | 0.157893 | 0.586949 | 0.149406 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_798959_Ti2In1Te4 | Ti2 In1 Te4 | Ti4 In2 Te8 | C2/m | 12 | 0.002333 | 2025-12-12 22:44:56 | 1,064 | 3.277703 | 3.292486 | 3.72426 | 0.014783 | 0.431774 | 0.446557 | 0.446557 | -34.722774 | 2.192359 | 1.820676 | 1.13781 | -35.213959 | 0.030847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.706122595074834, -0.0001078464185879, -0.8313390283769767], [-0.4977914966212958, 6.146653151320825, -2.2325952246361767], [0.070089451461163, 0.0125741852938407, 9.00887790523068]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.740754072830897, -0.0006023606165440369, -0.8379101860729392], [-0.4894765097472682, 6.416648272240152, -2.189367806646351], [0.02038894839819046, 0.021785203489333767, 8.857333854012168]], "pbc": [true, true, true], ... | 1.716948 | 2.192359 | [
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0.00709... | 6 | 6 | 0.929221 | 0.858635 | 0.82867 | 0.947634 | mattergen | mattergen_base |
mtgn_781243_Re1As1O6 | Re1 As1 O6 | Re1 As1 O6 | P1 | 1 | null | 2025-12-12 19:47:15 | 1,064 | 2.567435 | 2.523045 | 2.466976 | 0.044391 | 0.056068 | 0.100459 | 0.100459 | -56.694127 | 0.014976 | 0.015933 | 0.013113 | -56.813301 | 0.024931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.719575086834792, 0.0936261747963552, 1.8673990718276432], [2.29922668071096, 4.526462062005487, 1.0592342046731493], [0.0247194416760869, -0.0180014808464913, 5.0172335639150445]], "pbc": [true, true, true], "a": 5.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.780323193686697, 0.03500163393303339, 1.8807403593411574], [2.2696673704827104, 4.565783981288065, 1.0709131455536396], [0.025547833130686592, -0.014235509202837915, 5.052326914601415]], "pbc": [true, true, true], "a"... | 0.014674 | 0.015933 | [
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mtgn_1294743_Ce2Mn1Ru3 | Ce2 Mn1 Ru3 | Ce4 Mn2 Ru6 | C2/m | 12 | -0.000022 | 2025-12-12 19:57:45 | 1,064 | 6.389551 | 6.386711 | 6.976565 | 0.00284 | 0.589853 | 0.587014 | 0.589853 | -49.899897 | 4.737453 | 4.675787 | 5.156836 | -50.447906 | 0.010656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.716348077447574, 0.1966586947538589, 1.794400631761559], [1.413313422441133, 4.572999246095579, 1.8407931361030736], [0.0829577837744443, 0.1168205680066635, 4.766277924817861]], "pbc": [true, true, true], "a": 5.0499... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.704470789024138, 0.055694239616616285, 1.9087118582941696], [1.308127613153591, 4.515696168410011, 1.9195930161521009], [0.08067228134035029, 0.04950742300728199, 5.077797631058381]], "pbc": [true, true, true], "a": 5... | 4.856692 | 5.156836 | [
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-0.0783286... | 6 | 6 | 0.7443 | 2.740052 | 0.671575 | 2.67004 | mattergen | mattergen_base |
mtgn_612477_Cu3Sn1S4 | Cu3 Sn1 S4 | Cu3 Sn1 S4 | P-43m | 215 | 0.000088 | 2025-12-12 19:51:06 | 1,064 | 2.174792 | 2.173505 | 2.17282 | 0.001287 | 0.000685 | 0.001972 | 0.001972 | -34.178309 | 0.630175 | 0.630732 | 0.630908 | -35.553947 | 0.002447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.357327029625353, -0.0002593417628181, -0.0002947217766257], [0.0005451363347248, 5.357293023282448, -4.08593154688e-05], [-0.0006272219990605, 0.0001383821288841, 5.357067956331266]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.400945892378789, 0.00032485056277445026, -0.00010455061916285241], [0.001136020510469746, 5.400882405000402, -0.00010304000954676358], [-0.00043976344835627666, 7.756170096756006e-05, 5.400135732396535]], "pbc": [true... | 0.630605 | 0.630908 | [
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0.0192... | 6 | 6 | 0.054022 | 0.153474 | 0.058148 | 0.164971 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3253421_Na2Sb4 | Na2 Sb4 | Na4 Sb8 | Imma | 74 | 0.000722 | 2025-12-12 20:37:38 | 1,064 | 2.841756 | 3.947872 | 3.717302 | 1.106116 | 0.23057 | 0.875546 | 1.106116 | -20.064381 | 0.906077 | 1.313619 | 1.567078 | -20.279245 | 0.01751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6560948997985037, 0.001247524845788, 1.6847348149483403], [0.7267662513305774, 6.513598003856909, 3.241265044447824], [-1.097713033131924, 0.5616748273857023, 7.205488944349935]], "pbc": [true, true, true], "a": 4.025... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8866925616895878, 0.0005568443675450702, 1.789690449915998], [0.8993427317735053, 6.41441340507111, 3.164252328874315], [-0.9281251294663898, 0.45518481367542046, 7.134528257464911]], "pbc": [true, true, true], "a": 4... | 1.262258 | 1.567078 | [
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-0.000... | 1 | 1 | 1.064961 | 2.466401 | 1.012483 | 2.580951 | mattergen | mattergen_base |
mtgn_2931465_Y4Mg1C2 | Y4 Mg1 C2 | Y12 Mg3 C6 | R-3m | 166 | 0.001078 | 2025-12-13 02:25:57 | 1,064 | 2.667463 | 2.855572 | 3.44747 | 0.188109 | 0.591898 | 0.780007 | 0.780007 | -47.459775 | 3.147691 | 2.808859 | 1.915216 | -47.566952 | 0.012449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5220510988368363, -0.0062346039975362, 0.4169883548045325], [1.7377768442640973, 3.063357779306605, 0.4171265796843438], [-0.0135516014688593, -0.0078854434544516, 14.810778749939093]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.571552745012877, -0.004972214777881282, 0.4273610237149577], [1.763382796160035, 3.106008616834445, 0.4274357223720842], [0.0014214360444411026, 0.0004900724913606484, 15.05100894858478]], "pbc": [true, true, true], "... | 2.623922 | 3.147691 | [
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0.08... | 6 | 6 | 0.430244 | 2.36849 | 0.451257 | 2.275558 | mattergen | mattergen_base |
mtgn_3641626_Ga1Ni1H1O3 | Ga1 Ni1 H1 O3 | Ga1 Ni1 H1 O3 | P3m1 | 156 | null | 2025-12-12 19:30:31 | 1,064 | 1.040005 | 1.0404 | 2.441624 | 0.000395 | 1.401225 | 1.40162 | 1.40162 | -33.220855 | 3.095563 | 3.092706 | 0.391317 | -32.299973 | 0.029766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.142606240572005, 0.0011241319258623, -0.0002225921997965], [-1.5718611395099185, 2.720953535996147, 0.0005313976632901], [0.0039958750474631, 0.0013703508180466, 7.295433308231603]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1222591657967085, 0.0007981199827362288, -0.00031727095886474333], [-1.5619601256970772, 2.7038626596859574, 0.0009416603850290787], [0.0037584045471830483, 0.0022707220159220846, 7.536855203404416]], "pbc": [true, tr... | 2.193195 | 3.095563 | [
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mtgn_2935618_Mg2H5Ir1 | Mg2 H5 Ir1 | Mg4 H10 Ir2 | I4mm | 107 | 0.00101 | 2025-12-12 18:14:00 | 1,064 | 2.706404 | 2.767109 | 2.84821 | 0.060705 | 0.081101 | 0.141806 | 0.141806 | -31.568753 | 0.014891 | 0.017094 | 0.01996 | -31.488113 | 0.026328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9214858200171014, 0.0005621812182964, -2.212182714977748], [-1.2451161322367381, 3.7225318341761096, -2.205941664865915], [0.0722186222624236, 0.0925169288852167, 4.712419419061986]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.079970105146102, 0.002779364080241899, -2.3001787593817857], [-1.2939047256561205, 3.8736614224546138, -2.2946659195525094], [-0.0371231445633748, -0.06053753248561399, 4.700648097305693]], "pbc": [true, true, true], ... | 0.017315 | 0.01996 | [
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0.002175... | 6 | 6 | 0.035942 | 0.079523 | 0.03887 | 0.098824 | mattergen | mattergen_base |
mtgn_3337235_H4O2 | H4 O2 | H8 O4 | I4_1md | 109 | -0.000123 | 2025-12-12 19:21:52 | 1,064 | 1.414709 | 1.412409 | 1.411347 | 0.002299 | 0.001062 | 0.003362 | 0.003362 | -29.760072 | 0.000601 | 0.000566 | 0.000567 | -29.774616 | 0.008063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.801297513301444, -0.0787473549319251, -2.0236832157155], [-2.4030655548899307, 3.565031586508075, -0.1761632257752401], [-0.0735786194644379, 0.0349152957169111, 4.304916825153277]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.84957586611944, -0.042692767049822215, -2.0133751996220974], [-2.423886855354462, 3.592515533975992, -0.22163115180020432], [-0.042344563503448306, 0.0037157764651531947, 4.344034576505297]], "pbc": [true, true, true]... | 0.000578 | 0.000601 | [
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mtgn_2876462_Ag1B1F4 | Ag1 B1 F4 | Ag2 B2 F8 | I-42m | 121 | -0.001638 | 2025-12-12 20:14:29 | 1,064 | 1.510927 | 1.512911 | 1.514002 | 0.001984 | 0.00109 | 0.003074 | 0.003074 | -30.376093 | 0.000827 | 0.000826 | 0.000826 | -30.851627 | 0.007784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.24253993152824, -0.0084716921976778, 2.544342648249291], [1.527602917389041, 3.966265505466688, 2.276260731987128], [-0.0084609260805093, 0.0002455908706593, 4.8267965964549635]], "pbc": [true, true, true], "a": 4.947... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318588542807624, -0.008132029210082735, 2.5908406532978714], [1.559567244354185, 4.031174918964283, 2.310969915534549], [-0.005483844659490721, -0.0063481121786858555, 4.909771579663437]], "pbc": [true, true, true], "... | 0.000826 | 0.000827 | [
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mtgn_3645920_Mg2Cl6 | Mg2 Cl6 | Mg2 Cl6 | P-1 | 2 | -0.000088 | 2025-12-12 20:46:46 | 1,064 | 1.684014 | 1.764541 | 1.640702 | 0.080527 | 0.123839 | 0.043312 | 0.123839 | -25.084853 | 0.001574 | 0.001814 | 0.001189 | -25.22806 | 0.033945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6691607036626848, -0.0027563764054339, 0.0073115986230886], [-0.018725850816411, 6.132013494088903, -1.257279997298544], [0.0195060549769088, -0.1109675104915347, 9.894409679913073]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7158787589106708, -0.004852973294048948, 0.006824494097742201], [-0.022417519133161576, 6.21474786879374, -1.2784509411628706], [0.017121696632280508, 0.04045173648565072, 10.807426073185134]], "pbc": [true, true, tru... | 0.001525 | 0.001814 | [
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mtgn_3520031_In1Ni3H2 | In1 Ni3 H2 | In2 Ni6 H4 | I4/mmm | 139 | 0.006424 | 2025-12-12 20:47:32 | 1,064 | 4.955526 | 4.890217 | 4.406976 | 0.065309 | 0.483241 | 0.548551 | 0.548551 | -26.251096 | 4.084157 | 4.050965 | 2.798041 | -27.32658 | 0.008826 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3888838856133194, 0.0008193293600621, -1.3643496368465386], [-0.5486689334818291, 3.343178026595979, -1.365220130314239], [-0.0099361043842293, -0.010182905047624, 4.85058662132553]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4184329191055127, -0.0012022018930420153, -1.3788529582929587], [-0.5556728781481446, 3.3744632912874866, -1.3802723449856613], [-0.009260724917005938, -0.01016028050241156, 4.904049063031277]], "pbc": [true, true, tr... | 3.644388 | 4.084157 | [
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mtgn_2943160_Sc2Sb2H2 | Sc2 Sb2 H2 | Sc4 Sb4 H4 | C2/m | 12 | 0.007598 | 2025-12-12 18:48:42 | 1,064 | 3.458326 | 4.630526 | 4.884093 | 1.1722 | 0.253567 | 1.425767 | 1.425767 | -30.846028 | 1.902004 | 2.187549 | 1.671426 | -31.261909 | 0.065774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0751041099250727, 0.003723362316612, -0.9187478102002163], [-0.4043947381462901, 5.380204648621324, -1.3752396691467546], [0.0844193057408725, 0.0434205405521742, 5.911190107668707]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.197028459419457, 0.0034504758457502144, -0.954125079231753], [-0.40715867343099477, 5.1046447276301885, -1.3915687572254147], [0.15488444219420028, 0.1447799127575356, 6.364172765302962]], "pbc": [true, true, true], "... | 1.920326 | 2.187549 | [
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0.0127413... | 6 | 6 | 0.235174 | 0.705089 | 0.169672 | 0.582473 | mattergen | mattergen_base |
mtgn_1281706_Mg1Ag2Ge1S4 | Mg1 Ag2 Ge1 S4 | Mg2 Ag4 Ge2 S8 | I-4 | 82 | 0.00017 | 2025-12-12 18:54:23 | 1,064 | 2.882861 | 2.882933 | 2.897337 | 0.000072 | 0.014405 | 0.014476 | 0.014476 | -32.164723 | 0.103872 | 0.126104 | 0.240134 | -32.636936 | 0.007737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1527090763121555, 0.0022606780604312, -2.4315276098975067], [-1.148373629110672, 5.025126532109709, -2.4297487937801843], [0.0312846182344839, 0.0386761618532148, 6.746857114995424]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.242988492605051, 0.0037521723873578895, -2.4752675143618617], [-1.1669691935319304, 5.114625528997494, -2.473224514722947], [0.022024526582005727, 0.027378647740829702, 6.847405682227698]], "pbc": [true, true, true], ... | 0.156704 | 0.240134 | [
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0.0206126... | 6 | 6 | 0.048455 | 0.143714 | 0.052888 | 0.157998 | mattergen | mattergen_base |
mtgn_3506935_Li2Si4Pt2 | Li2 Si4 Pt2 | Li4 Si8 Pt4 | Cmcm | 63 | -0.000867 | 2025-12-13 01:19:30 | 1,064 | 5.899507 | 4.310127 | 2.558895 | 1.58938 | 1.751232 | 3.340612 | 3.340612 | -42.16692 | 1.500659 | 1.200289 | 2.406625 | -42.081245 | 0.028052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.805721558627241, -0.0024030337173409, -0.0002636398060965], [-1.916091642910675, 4.344467369634573, -0.0006973325919315], [0.0005403322016262, 0.0011276685890608, 6.973886246647235]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.084622519072381, 0.0038653559607798546, -0.00032798723751800767], [-2.0482152246722665, 4.56925800638688, -0.0007924267713477716], [0.00047506620993041074, 0.0009865127513315943, 6.433999028859089]], "pbc": [true, tru... | 1.702525 | 2.406625 | [
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0.02077... | 6 | 6 | 0.045829 | 0.196802 | 0.037799 | 0.187871 | mattergen | mattergen_base |
mtgn_3471282_Tl2Pd1F4 | Tl2 Pd1 F4 | Tl2 Pd1 F4 | P4/mmm | 123 | 0.001168 | 2025-12-13 01:12:46 | 1,064 | 1.852868 | 1.867543 | 1.86741 | 0.014675 | 0.000134 | 0.014541 | 0.014675 | -28.146663 | 0.00456 | 0.00431 | 0.004311 | -28.564074 | 0.002693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8421011589025964, -0.0072157271235542, 0.0069997112775611], [0.0078717037183919, 6.358224809896802, 0.0045760176160084], [-0.0105255105245883, -0.004597509719883, 6.3765127315047945]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.831435093464177, -0.006840772061904593, 0.0057529896034855975], [0.008440276744986128, 6.343756121210369, 0.004148934289465054], [-0.012517769931858531, -0.004995965283412194, 6.3525337469162935]], "pbc": [true, true,... | 0.004394 | 0.00456 | [
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mtgn_2872828_Mg2V2O4 | Mg2 V2 O4 | Mg3 V3 O6 | R-3m | 166 | 0.027042 | 2025-12-13 04:25:10 | 1,064 | 2.39132 | 2.587287 | 1.202893 | 0.195967 | 1.384393 | 1.188427 | 1.384393 | -57.549585 | 2.940614 | 0.146466 | 2.991246 | -55.0121 | 0.00942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.833299051532149, 0.001370319983497, -0.0001057413820911], [-1.4189367688252112, 5.172781681589674, -0.8166723842965874], [-9.6454024687e-06, 0.014456390828591, 4.871819676775664]], "pbc": [true, true, true], "a": 2.83... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0833587078863984, 0.0014134890100649616, -4.2314696259798116e-05], [-1.5440263807120707, 4.988571834877762, -0.8994302073992394], [0.00011687664285126061, 0.01195141350983433, 5.345740881484905]], "pbc": [true, true, ... | 2.026109 | 2.991246 | [
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-0.02638025... | 6 | 6 | 1.060027 | 0.581655 | 1.363364 | 0.821834 | mattergen | mattergen_base |
mtgn_3260729_Rb1Cu4P2 | Rb1 Cu4 P2 | Rb2 Cu8 P4 | Cmmm | 65 | -0.000651 | 2025-12-12 23:30:45 | 1,064 | 2.92992 | 3.025859 | 3.327644 | 0.095939 | 0.301785 | 0.397724 | 0.397724 | -27.828836 | 0.214784 | 0.219822 | 0.613362 | -29.445869 | 0.015957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.986195231762085, 0.009420636249783, -0.001983223635719], [-0.008300302296131, 3.805935259788056, -0.9414884053358692], [0.0031801871691039, 0.0509673253754084, 8.322622871586361]], "pbc": [true, true, true], "a": 3.98... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.076872197176663, 0.010850665768544708, -0.0023669907423397116], [-0.007261404630952601, 3.896391558743831, -0.9689532521437514], [0.0026154326076954547, -0.005231591175812615, 8.333585881766345]], "pbc": [true, true, ... | 0.349323 | 0.613362 | [
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-0.... | 6 | 6 | 0.168857 | 0.562062 | 0.166337 | 0.551396 | mattergen | mattergen_base |
mtgn_3280650_Ti6Hg1Te1 | Ti6 Hg1 Te1 | Ti6 Hg1 Te1 | Pm-3 | 200 | 0.001154 | 2025-12-12 21:32:04 | 1,064 | 4.706225 | 4.724379 | 4.69722 | 0.018154 | 0.027159 | 0.009005 | 0.027159 | -51.615446 | 5.029041 | 4.984973 | 5.040216 | -52.535606 | 0.002814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.107547848615056, -0.0036532307050372, 0.001927552449592], [0.000619656934538, 5.108495510446034, 0.0008281065778899], [-0.0028481528090623, -0.0021935909878169, 5.106645408343194]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.208151136259443, -0.004442965118311905, 0.001961606910516613], [-8.548729561507835e-05, 5.209819375330945, 0.000954243377689609], [-0.002907659039894051, -0.002126920172820871, 5.2069835361330075]], "pbc": [true, true... | 5.018077 | 5.040216 | [
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-0.05798... | 6 | 6 | 0.321248 | 1.796564 | 0.300806 | 1.746955 | mattergen | mattergen_base |
mtgn_3674085_Mg4H2N2 | Mg4 H2 N2 | Mg8 H4 N4 | I4_1/amd | 141 | -0.004372 | 2025-12-12 18:13:18 | 1,064 | 2.378396 | 2.376567 | 2.363192 | 0.00183 | 0.013375 | 0.015205 | 0.015205 | -34.251959 | 0.008346 | 0.008331 | 0.008696 | -34.243618 | 0.002436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8639866894098396, -0.0002388071048781, -1.5065171975032101], [-0.587839810239609, 3.8182852845401762, -1.508628206465211], [0.0059036047249926, 0.0097709174706048, 5.722573503554221]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9042680640187135, -0.0005415368319600599, -1.5228851029356136], [-0.5941724875372867, 3.856760432738847, -1.5247824240577046], [0.013729066649662504, 0.019285806109851963, 5.804665764637015]], "pbc": [true, true, true... | 0.008458 | 0.008696 | [
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0.0... | 6 | 6 | -0.089753 | 0.062035 | -0.104227 | 0.059005 | mattergen | mattergen_base |
mtgn_3520353_Mg1Zn2P1N4 | Mg1 Zn2 P1 N4 | Mg2 Zn4 P2 N8 | I-4 | 82 | 0.01437 | 2025-12-13 05:16:29 | 1,064 | 2.128835 | 2.101821 | 2.270444 | 0.027014 | 0.168623 | 0.141609 | 0.168623 | -45.350241 | 1.53725 | 1.577989 | 1.937683 | -45.760143 | 0.002047 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061264479868084, -0.0013818278977665, -1.8260313928296115], [-0.8189268557252699, 3.977141207702613, -1.8226665171382852], [0.016787409312159, 0.0185284784442124, 5.468397326544667]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.104758611146978, -0.000741010860650386, -1.8448029049490065], [-0.8274230597969905, 4.020687674504669, -1.8422226232179393], [-0.0026456968732568088, -0.00641682985586654, 5.481006912295343]], "pbc": [true, true, true... | 1.684307 | 1.937683 | [
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mtgn_3445321_Y3Pt2Pb3 | Y3 Pt2 Pb3 | Y3 Pt2 Pb3 | P-62m | 189 | -0.000001 | 2025-12-12 21:16:12 | 1,064 | 3.520397 | 5.217873 | 5.223413 | 1.697476 | 0.00554 | 1.703016 | 1.703016 | -48.58453 | 2.767941 | 2.732215 | 2.734582 | -49.04826 | 0.010067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6283000971954773, 0.0001560349948857, 9.51065576309e-05], [-0.0001701550311553, 6.754894269436749, -3.9019406477694587], [-7.74581365177e-05, 0.0013785408630645, 7.800787359603908]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6852570246523166, -6.732780654859563e-05, 0.00017305326078472874], [-0.0006744497539397966, 6.874627239330095, -3.9719093936094154], [8.434623074624496e-05, 0.0007789571010885331, 7.939588916987859]], "pbc": [true, tr... | 2.744912 | 2.767941 | [
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0.013652627368... | 6 | 6 | 0.593918 | 3.563926 | 0.488163 | 3.52662 | mattergen | mattergen_base |
mtgn_758626_Na2Ta1O3F1 | Na2 Ta1 O3 F1 | Na4 Ta2 O6 F2 | I4mm | 107 | 0.008138 | 2025-12-13 00:58:55 | 1,064 | 1.946464 | 1.94505 | 1.87027 | 0.001413 | 0.07478 | 0.076194 | 0.076194 | -49.608367 | 0.004495 | 0.004447 | 0.002941 | -49.548321 | 0.006164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7604974440262118, -0.0016966693075582, -1.1554678923863344], [-0.3533550247883813, 3.744113403932922, -1.1553344574260451], [-0.0096614296729189, -0.0105754548078481, 6.662870085529101]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7703049591195534, -0.0016638444149028318, -1.1584860443729958], [-0.3542472159122364, 3.7542049914893005, -1.1583778796312734], [0.02051401784482499, 0.022513657866683575, 6.778509737191937]], "pbc": [true, true, true... | 0.003961 | 0.004495 | [
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-0.05... | 0 | 0 | 0.166773 | 0.000854 | 0.171464 | 0.000328 | mattergen | mattergen_base |
mtgn_3244973_Ba1Tl2F4 | Ba1 Tl2 F4 | Ba3 Tl6 F12 | R-3m | 166 | 0.001959 | 2025-12-12 22:28:56 | 1,064 | 1.796111 | 1.796 | 1.79714 | 0.000111 | 0.00114 | 0.001029 | 0.00114 | -32.331286 | 0.004009 | 0.004009 | 0.003673 | -32.723408 | 0.006701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293631531407681, 0.0016491951063, 0.9556792516962224], [2.0400197966480675, 3.777722665317856, 0.9544510522139409], [-0.0364116565584288, -0.0146054053571871, 10.269748920039431]], "pbc": [true, true, true], "a": 4.39... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.346362831604396, 0.00010978119804226383, 0.9681187349295405], [2.063896839347746, 3.825058223139215, 0.9659954861541901], [-0.02925219433610239, -0.01265767762572759, 10.36931074438233]], "pbc": [true, true, true], "a... | 0.003897 | 0.004009 | [
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-0.1... | 9 | 9 | 0.091254 | 0.012741 | 0.053212 | 0.004138 | mattergen | mattergen_base |
mtgn_3430702_Sb1H3S2I2 | Sb1 H3 S2 I2 | Sb1 H3 S2 I2 | P1 | 1 | null | 2025-12-12 23:12:23 | 1,064 | 2.928823 | 2.586174 | 2.538418 | 0.342649 | 0.047756 | 0.390405 | 0.390405 | -27.291202 | 0.034707 | 0.019875 | 0.019106 | -27.461176 | 0.058109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.299045708254467, 0.0322527543389421, -0.0639651217762232], [0.0893901899192936, 6.925055583811589, 1.9540463503711134], [-0.0408912705740539, -0.0106004350697259, 7.073649615340166]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.372087313216352, 0.08457911321642166, 0.0037804174187205204], [0.2017756463122802, 7.33261614770566, 2.0999423764026863], [0.07472868688288918, -0.01154367068757395, 7.594933132908646]], "pbc": [true, true, true], "a"... | 0.024563 | 0.034707 | [
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0.009459... | 6 | 6 | 0.110333 | 0.083151 | 0.087804 | 0.085455 | mattergen | mattergen_base |
mtgn_2850554_Mo1I6 | Mo1 I6 | Mo3 I18 | R-3 | 148 | 0.016567 | 2025-12-12 21:21:04 | 1,064 | 2.203359 | 2.201813 | 2.043178 | 0.001545 | 0.158635 | 0.160181 | 0.160181 | -20.39191 | 3.268714 | 3.063884 | 4.029042 | -20.346548 | 0.03863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.010929008293511, -0.0194255157619288, 3.288245410311436], [2.1180001019350163, 5.6427025783206215, 3.293047144410417], [-0.0471457289915771, -0.0043699079499397, 7.3214098726936125]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.249936574604484, -0.010294155875590454, 3.3934247934504764], [2.2187632727783924, 5.851575200521361, 3.385072860195367], [-0.18342710171925924, -0.11429388680081391, 7.801052435904636]], "pbc": [true, true, true], "a"... | 3.45388 | 4.029042 | [
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0.166337... | 6 | 6 | 0.199133 | -0.062462 | 0.315481 | -0.02155 | mattergen | mattergen_base |
mtgn_593545_Na2Sn4 | Na2 Sn4 | Na4 Sn8 | Cmcm | 63 | -0.001204 | 2025-12-12 20:46:52 | 1,064 | 5.032085 | 4.802537 | 5.436851 | 0.229548 | 0.634314 | 0.404766 | 0.634314 | -18.923331 | 1.776282 | 4.252242 | 1.531125 | -19.579731 | 0.053693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.824817266199956, -0.0016356180866716, -8.80504523231e-05], [-2.4107292695577973, 4.818522645495727, -0.0015634906735734], [0.0001951207185444, 0.0018986032319851, 7.030081607293387]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.192443136306959, 0.003002060097457088, -0.00020407260674429879], [-2.594408529337674, 4.501005091770975, -0.001812605727107311], [6.323617850616333e-05, 0.0014170094001337823, 7.614633881117735]], "pbc": [true, true, ... | 2.519883 | 4.252242 | [
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0.0597219432... | 1 | 1 | 1.100967 | 3.616422 | 1.08138 | 3.792179 | mattergen | mattergen_base |
mtgn_3523382_Li1Rh1Au2O4 | Li1 Rh1 Au2 O4 | Li1 Rh1 Au2 O4 | P2/m | 10 | 0.003535 | 2025-12-13 00:39:28 | 1,064 | 2.510353 | 2.454751 | 2.326462 | 0.055602 | 0.12829 | 0.183892 | 0.183892 | -41.334532 | 1.485488 | 1.247519 | 2.121892 | -41.252216 | 0.004447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0439061596190373, -0.0003633159882267, 6.4125355712e-06], [1.63757363793e-05, 4.435785829775635, -2.480342277521995], [0.000536065894924, 0.1403296800049733, 6.946447944101745]], "pbc": [true, true, true], "a": 3.0439... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.097224060576669, -0.00035812896450115026, -6.653649357493762e-05], [9.619419624003142e-05, 4.556015275471873, -2.5657005242803814], [0.0003725644205638263, 0.051420394183774774, 7.018584196719796]], "pbc": [true, true... | 1.6183 | 2.121892 | [
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0.02683... | 6 | 6 | 0.667402 | 0.122612 | 0.64553 | 0.118534 | mattergen | mattergen_base |
mtgn_3339434_Li2P2Pd3 | Li2 P2 Pd3 | Li4 P4 Pd6 | C2/m | 12 | 0.000519 | 2025-12-12 22:52:17 | 1,064 | 5.618849 | 4.539102 | 5.150682 | 1.079747 | 0.611579 | 0.468168 | 1.079747 | -34.488028 | 3.075478 | 2.434512 | 2.597773 | -34.450142 | 0.027473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9512329030207782, -0.0070003404441919, 0.0004210835772084], [-1.9813239353677028, 4.440642144682425, -1.200638938461502], [0.0052825507244433, 0.0474435081653209, 5.781938171416858]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.014336204539343, -0.0013541523150930057, -0.0011312851552988167], [-2.006105598165604, 4.487948175399988, -1.270128028646784], [0.003098057726292434, 0.004004451620757239, 5.95874274252662]], "pbc": [true, true, true]... | 2.702588 | 3.075478 | [
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0.00944... | 6 | 6 | 0.182172 | 0.235358 | 0.141016 | 0.221348 | mattergen | mattergen_base |
mtgn_3178896_Ca2Al1P1N4 | Ca2 Al1 P1 N4 | Ca4 Al2 P2 N8 | I-4 | 82 | null | 2025-12-13 00:25:31 | 1,064 | 2.295697 | 2.293343 | 2.291206 | 0.002353 | 0.002137 | 0.004491 | 0.004491 | -55.285965 | 0.004748 | 0.004818 | 0.004888 | -55.43647 | 0.008251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.502442656990709, 0.057650274610607, -2.4447629003168476], [-2.921713924086862, 4.203273900821399, -0.244766266605468], [0.0478882435951335, -0.0571443741800603, 5.124413998230874]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.530300694917175, 0.034646146567809205, -2.478218945071219], [-2.946049517305568, 4.238011005375533, -0.21927196051795086], [0.032753767036610884, -0.03490547023554825, 5.166106439165257]], "pbc": [true, true, true], "... | 0.004818 | 0.004888 | [
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0.0333... | 6 | 6 | -0.108946 | 0.012136 | -0.108783 | 0.003687 | mattergen | mattergen_base |
mtgn_3553072_Ga1Ag1Br4 | Ga1 Ag1 Br4 | Ga2 Ag2 Br8 | I-42m | 121 | -0.000655 | 2025-12-12 18:43:20 | 1,064 | 2.103364 | 2.102841 | 2.10372 | 0.000523 | 0.000879 | 0.000355 | 0.000879 | -16.384201 | 0.006442 | 0.006396 | 0.006037 | -16.64106 | 0.044663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.294150010564838, -0.0089390023959122, -2.2752152894393127], [-0.9763509237015857, 5.1912347103684064, -2.278060349775651], [-0.1498555760782411, -0.1709347684992591, 6.92878729853987]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4477574492446275, -0.004849567335807799, -2.342093294850957], [-1.0006182400511796, 5.343609104986798, -2.345501983133566], [-0.012042346239899873, -0.00478455140800374, 7.463711784223466]], "pbc": [true, true, true],... | 0.006292 | 0.006442 | [
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0.0140237... | 6 | 6 | 0.043349 | 0.005834 | 0.056891 | 0.022934 | mattergen | mattergen_base |
mtgn_2883967_Mg1Sn1F6 | Mg1 Sn1 F6 | Mg1 Sn1 F6 | P312 | 149 | 0.002693 | 2025-12-13 02:45:31 | 1,064 | 1.502631 | 1.502598 | 1.508211 | 0.000033 | 0.005613 | 0.00558 | 0.005613 | -39.284417 | 0.000898 | 0.000898 | 0.000862 | -39.872063 | 0.007854 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.989032802822727, 0.0079686201738315, -0.0012124610207375], [-2.5025329947510753, 4.317010630383623, -0.0086652005389133], [0.0001979668055673, 0.0092750803271748, 4.76055585652876]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.064640385419382, 0.0069420673963853045, 0.000221635623845679], [-2.541448721540425, 4.379945372120761, -0.00917675751615601], [0.0015675628177859301, 0.00962302324675574, 4.7472542760224625]], "pbc": [true, true, true... | 0.000886 | 0.000898 | [
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mtgn_3165313_Ce2Ga2Re2C1 | Ce2 Ga2 Re2 C1 | Ce4 Ga4 Re4 C2 | C2/m | 12 | null | 2025-12-12 23:10:07 | 1,064 | 4.564327 | 5.149154 | 4.655897 | 0.584826 | 0.493256 | 0.09157 | 0.584826 | -54.161155 | 3.538769 | 3.404113 | 3.590693 | -54.562622 | 0.014868 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.755730974993429, 0.0012471484103297, 1.0805632715819544], [1.5489204947529165, 5.309854857220755, 1.69838212089077], [0.1818545443424453, 0.0516071398993647, 6.426915557312608]], "pbc": [true, true, true], "a": 3.9080... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.869898753667255, -0.0010784781354456208, 1.1142397293110462], [1.6073883221675809, 5.334814220608918, 1.700187417695374], [0.23555980360580137, 0.02996446313802932, 6.459629868009462]], "pbc": [true, true, true], "a":... | 3.511192 | 3.590693 | [
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0.05544195119081... | 6 | 6 | 0.892737 | 1.846835 | 0.831323 | 1.77874 | mattergen | mattergen_base |
mtgn_789703_Nb2Cr3N2 | Nb2 Cr3 N2 | Nb4 Cr6 N4 | I4/mmm | 139 | 0.007107 | 2025-12-13 04:08:13 | 1,064 | 5.290388 | 5.288392 | 5.991155 | 0.001996 | 0.702763 | 0.700767 | 0.702763 | -69.946685 | 2.959055 | 2.967641 | 2.113916 | -69.626907 | 0.0049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9384891311620933, 0.000561958245603, -0.5052338077496094], [-0.0870778459905204, 2.9373122716717925, -0.5045263581654806], [0.0190194552581411, 0.0188070248720254, 8.935347717949261]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9793196900785435, 0.0006083189157313669, -0.5114872934744802], [-0.08828159599347966, 2.978100309449259, -0.510959172987608], [0.02838378634872095, 0.027856612935102835, 9.098815280489385]], "pbc": [true, true, true],... | 2.680204 | 2.967641 | [
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mtgn_3373586_Ti1Cd1Pd6 | Ti1 Cd1 Pd6 | Ti1 Cd1 Pd6 | P4/mmm | 123 | 0.000008 | 2025-12-12 21:31:52 | 1,064 | 5.914782 | 5.914399 | 5.798598 | 0.000383 | 0.115802 | 0.116184 | 0.116184 | -43.459326 | 2.027522 | 2.028033 | 3.124842 | -43.643261 | 0.003075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9122246202591153, -0.0056857018018306, 0.0010271747079334], [0.0059279214041539, 3.912214912452951, 0.001880412923607], [-0.0006830813889392, -0.0042038735910736, 7.884289087858784]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9848995106313883, -0.005989681070666378, 0.0006364520846516107], [0.005837463210045613, 3.983508177560172, 0.001853617989373179], [-0.0015154179808998317, -0.004385462396614539, 7.99168641662429]], "pbc": [true, true,... | 2.393466 | 3.124842 | [
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0.009678615... | 6 | 6 | 0.844131 | 2.591906 | 0.860923 | 2.479146 | mattergen | mattergen_base |
mtgn_3419450_Ca1P1H1O4 | Ca1 P1 H1 O4 | Ca1 P1 H1 O4 | P1 | 1 | 0.008332 | 2025-12-13 01:04:08 | 1,064 | 1.671317 | 1.672842 | 1.64128 | 0.001525 | 0.031562 | 0.030037 | 0.031562 | -46.931721 | 0.001017 | 0.001076 | 0.001005 | -47.036133 | 0.041823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283087842814513, -0.1071114788421683, -0.7868513081358784], [-1.5051911830807179, 4.766935744022728, -0.6421927682719446], [0.0850707275001688, -0.1091451098168854, 4.284971272366521]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287509906215827, -0.10012025891561933, -0.8754460376294365], [-1.4716494930133974, 4.700443001581231, -0.5575065821397466], [0.041415175929990306, -0.013475126666451526, 4.514877766392054]], "pbc": [true, true, true],... | 0.001033 | 0.001076 | [
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mtgn_1366132_Ti4Te4 | Ti4 Te4 | Ti8 Te8 | Cm | 8 | 0.007912 | 2025-12-13 03:53:35 | 1,064 | 3.552325 | 3.086536 | 3.639119 | 0.465789 | 0.552583 | 0.086794 | 0.552583 | -48.600487 | 3.478032 | 3.0762 | 1.738443 | -49.282593 | 0.013384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.631891087809246, -0.0008355359628829, 0.9440970476932827], [1.6821294688760613, 7.245659414431098, 0.9983772395539007], [0.0460671649186264, 0.0028031470635102, 7.27888768878117]], "pbc": [true, true, true], "a": 3.75... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6226671142713354, -0.0010793065592237332, 0.9419292910157784], [1.6773278785403343, 7.288302488595148, 0.9962767874061299], [-0.011742578753450143, -0.013570670163689975, 7.484315592612375]], "pbc": [true, true, true]... | 2.764225 | 3.478032 | [
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mtgn_2861628_Pt2I4 | Pt2 I4 | Pt2 I4 | Pnnm | 58 | -0.000231 | 2025-12-12 17:51:22 | 1,064 | 4.187985 | 2.759161 | 3.953455 | 1.428824 | 1.194295 | 0.234529 | 1.428824 | -18.812271 | 0.224977 | 0.228838 | 0.318759 | -19.011539 | 0.052362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.88439082399026, 0.0013321913681365, 0.0004646873565447], [-0.0149412328019305, 4.208963470110001, 0.0081460776098156], [0.0011550052411373, -0.0234550034924452, 11.839096850410128]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8521932095936195, 0.0014098014006970604, 0.002312953251100997], [-0.01583863039593576, 5.435071643756054, 0.013944721880329216], [0.006436878342125593, -0.007042922800907821, 12.586173493117576]], "pbc": [true, true, ... | 0.257525 | 0.318759 | [
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0.1640128... | 6 | 6 | 0.266147 | 0.519685 | 1.327374 | 0.953067 | mattergen | mattergen_base |
mtgn_1358954_Sn1Pd5S1 | Sn1 Pd5 S1 | Sn1 Pd5 S1 | P4/mmm | 123 | 0.003645 | 2025-12-13 03:30:35 | 1,064 | 4.453994 | 4.453728 | 5.21629 | 0.000266 | 0.762562 | 0.762297 | 0.762562 | -36.378879 | 2.365113 | 2.361841 | 3.465499 | -36.746376 | 0.004004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.994987741963864, 0.0025296446493869, 0.0001821082342635], [-0.0026385199413014, 3.9941831654279056, 0.0002488784729892], [1.38726197172e-05, -0.0004564772753783, 6.853352214114501]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.035780020286627, 0.002664375741312877, 0.000466327635555761], [-0.002556873285070849, 4.0354280744820015, 9.127232880759895e-05], [0.0004945977150988431, -0.0007343572020686532, 7.024953335844785]], "pbc": [true, true... | 2.730818 | 3.465499 | [
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0.081331238273... | 6 | 6 | 0.85249 | 0.89778 | 0.852395 | 0.876207 | mattergen | mattergen_base |
mtgn_672656_Ca1Zn4Pd1 | Ca1 Zn4 Pd1 | Ca1 Zn4 Pd1 | P-6m2 | 187 | -0.000987 | 2025-12-12 19:36:41 | 1,064 | 3.337916 | 3.340793 | 3.350623 | 0.002878 | 0.009829 | 0.012707 | 0.012707 | -13.964831 | 3.512447 | 2.884285 | 2.880256 | -14.656523 | 0.002989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.248464708820631, 0.0021548160092183, 0.000712846779117], [-0.0018349133744969, 4.58376398314774, -2.642962571792468], [-0.0010044529394463, -0.0030821716407645, 5.291379908534294]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363482602683937, 0.002091543181989739, 0.0008868551508188963], [-0.002079206061542294, 4.620230662332424, -2.6639284333316486], [-0.0008204827679703739, -0.0031451886304179307, 5.333287912779078]], "pbc": [true, true,... | 3.092329 | 3.512447 | [
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mtgn_2922408_Tl2Ge1S4 | null | null | null | null | 0.008484 | 2025-12-12 23:16:17 | 1,064 | 2.80256 | 2.749394 | 2.909451 | 0.053165 | 0.160057 | 0.106891 | 0.160057 | -27.72512 | 0.025298 | 0.021641 | 0.022478 | -27.867996 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.237348130469393, -0.020078408019856022, 2.100451934622996], [-0.2593442355006902, 6.044809937884776, 2.813343334619032], [-0.043946524809563785, 0.1105480396097753, 7.9922094682963305]], "pbc": [true, true, true], "a"... | 0.023139 | 0.025298 | [
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-0.... | null | 6 | null | 0.152396 | 0.05458 | null | null | mattergen | mattergen_base |
mtgn_3459009_Rb2H1C1I1N2 | Rb2 H1 C1 I1 N2 | Rb2 H1 C1 I1 N2 | P1 | 1 | null | 2025-12-13 00:18:49 | 1,064 | 1.821513 | 1.689055 | 1.638476 | 0.132458 | 0.050579 | 0.183037 | 0.183037 | -37.088896 | 0.003129 | 0.002398 | 0.002014 | -37.147743 | 0.015442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.656073798825046, -0.0772316911814566, -0.8295045475184176], [-0.3623546240851956, 4.712093035734274, -0.737354909408264], [-0.0322262841518308, 0.1475743809869727, 8.877817428480968]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.710702721433908, -0.09775145334394557, -0.8726482801658657], [-0.37938711209174414, 4.79728298838325, -0.7386609819109706], [-0.11457845278771098, 0.14261534062742498, 8.88332105020102]], "pbc": [true, true, true], "a... | 0.002514 | 0.003129 | [
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0.035072... | 6 | 6 | 0.379082 | 0.118041 | 0.380046 | 0.121094 | mattergen | mattergen_base |
mtgn_3397833_Li3I3 | Li3 I3 | Li9 I9 | R3m | 160 | 0.000068 | 2025-12-12 18:36:00 | 1,064 | 1.917058 | 1.916901 | 1.922553 | 0.000156 | 0.005652 | 0.005495 | 0.005652 | -17.647654 | 0.003208 | 0.003208 | 0.003277 | -17.669483 | 0.001329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.380926577244402, -0.0033425926203866, 0.9039731880807544], [2.101249753800182, 3.8434248586679005, 0.9033071573712649], [-0.020502272357565, -0.0153225136419627, 11.167801787749031]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.493893335824933, -0.0007597671077607197, 0.927908097553384], [2.1575554338305176, 3.9434346432896112, 0.9282957876268647], [-0.0021558300298449265, -0.001428979903459398, 11.371968480638305]], "pbc": [true, true, true... | 0.003231 | 0.003277 | [
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0.0333400213... | 1 | 1 | 0.049273 | -0.010722 | 0.034936 | -0.00592 | mattergen | mattergen_base |
mtgn_3482792_Cu2Te2H4 | Cu2 Te2 H4 | Cu2 Te2 H4 | Pc | 7 | 0.000167 | 2025-12-12 17:59:02 | 1,064 | 1.05663 | 0.657848 | 2.65367 | 0.398782 | 1.995822 | 1.59704 | 1.995822 | -27.454912 | 3.293018 | 1.319835 | 0.385956 | -28.269209 | 0.016965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2255729532514494, -0.0029044321654498, 0.0038171504429484], [0.0007385646939885, 3.942340306418739, 0.0079262182095117], [-0.0187681349098466, -0.0361920302391273, 11.022428956237267]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2257290635986506, -0.0026450059630859905, 0.0035614555866551227], [0.0011650677935114335, 4.028199197416507, 0.005819146076446527], [-0.020004134564261387, -0.04387547778720937, 11.577414663174377]], "pbc": [true, tru... | 1.66627 | 3.293018 | [
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mtgn_632107_Ti2Co1S4 | Ti2 Co1 S4 | Ti2 Co1 S4 | P2/m | 10 | 0.001836 | 2025-12-13 00:41:22 | 1,064 | 3.880968 | 4.515048 | 3.920711 | 0.63408 | 0.594338 | 0.039742 | 0.63408 | -46.814216 | 3.1059 | 2.381735 | 2.804402 | -47.338501 | 0.00847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.343569464261012, 0.0006573384661861, 0.0001156498285234], [-0.0013160350603743, 5.554784613277653, -0.0200482741161755], [-5.90484748609e-05, 0.0110692929893876, 5.71216256266005]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.385878065077372, 0.0009100607248931227, 7.8404707063809e-05], [-0.0009188770027164175, 5.603636984072154, -0.05337250725216602], [-0.00011749650596450298, -0.02277792678886708, 5.797899721679796]], "pbc": [true, true,... | 2.764013 | 3.1059 | [
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0.033593... | 6 | 6 | 0.726614 | 0.257794 | 0.712532 | 0.297731 | mattergen | mattergen_base |
mtgn_1365058_Mg1Mn2P1N4 | Mg1 Mn2 P1 N4 | Mg2 Mn4 P2 N8 | I-42m | 121 | null | 2025-12-13 00:04:10 | 1,064 | 4.026242 | 3.932613 | 3.548523 | 0.09363 | 0.38409 | 0.47772 | 0.47772 | -60.440062 | 5.035775 | 4.844032 | 3.626805 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9666018951431594, -0.0173751744356265, -1.836033301896936], [-0.8862606253795019, 3.8669500845620535, -1.8347118903465085], [0.0369913285259573, 0.0442251789426104, 5.218481322647313]], "pbc": [true, true, true], "a":... | null | 4.502204 | 5.035775 | null | [
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0.0347277... | null | 6 | null | null | 0.301348 | -0.010949 | mattergen | mattergen_base |
mtgn_3150475_Ti2Nb2B4 | Ti2 Nb2 B4 | Ti2 Nb2 B4 | Pmc2_1 | 26 | -0.00144 | 2025-12-12 17:36:25 | 1,064 | 3.708959 | 4.545273 | 3.971705 | 0.836314 | 0.573568 | 0.262746 | 0.836314 | -69.298902 | 2.100994 | 2.004346 | 3.484385 | -69.416069 | 0.003812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0639393460857747, -0.0029045988276928, 0.0022082872611429], [0.0043721499637662, 4.596751334420219, 0.0039473353249206], [-0.0042443809207451, -0.0052317228080778, 6.08564764920339]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1076321057298704, -0.002904547009343452, 0.002588658672280697], [0.004474350869395733, 4.638214954591726, 0.003897532823826661], [-0.003602473134322263, -0.005410820944102279, 6.161477245015502]], "pbc": [true, true, ... | 2.529908 | 3.484385 | [
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0.057832659... | 6 | 6 | 0.513901 | 1.678815 | 0.525431 | 1.683547 | mattergen | mattergen_base |
mtgn_3441846_Cs1Rb2Sn2Pb2 | Cs1 Rb2 Sn2 Pb2 | Cs2 Rb4 Sn4 Pb4 | C2/m | 12 | null | 2025-12-13 04:52:57 | 1,064 | 4.950972 | 5.234879 | 3.125063 | 0.283907 | 2.109816 | 1.825909 | 2.109816 | -18.661139 | 2.119958 | 2.500411 | 1.699534 | -19.651031 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5567068242483515, 0.0028482009697495, 0.006379132680404], [-2.7785311748102983, 5.845210028111855, -1.3102874100046067], [-0.013036023851446, 0.2130016252056127, 8.558998944331671]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.080094960626502, 0.0011118695527007536, 0.0035641864729728406], [-2.542594248604738, 6.254903682710503, -1.79286915507411], [-0.012358758753742323, -0.0530287987404558, 10.428819759526434]], "pbc": [true, true, true],... | 2.106634 | 2.500411 | [
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mtgn_3264769_Mg1Zn2Au5 | Mg1 Zn2 Au5 | Mg2 Zn4 Au10 | I4/mmm | 139 | -0.000829 | 2025-12-13 05:26:26 | 1,064 | 3.489063 | 3.45458 | 4.4762 | 0.034482 | 1.02162 | 0.987138 | 1.02162 | -22.241508 | 1.63895 | 1.762023 | 4.380099 | -22.949999 | 0.00782 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9765656102375293, -0.0003357350015151, -1.1625097564054407], [-0.3426128087425608, 3.961413752708037, -1.1678455583490412], [0.2226634553594062, 0.2533887643368729, 8.165699915275772]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.056455803043509, 0.0009382088959676678, -1.1842239635186143], [-0.3482593814360751, 4.040817553852741, -1.1897932167553893], [0.20480450572603484, 0.23372635198046168, 8.24163855591501]], "pbc": [true, true, true], "a... | 2.593691 | 4.380099 | [
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0.0483552893... | 6 | 6 | 0.244437 | 0.383026 | 0.221625 | 0.41655 | mattergen | mattergen_base |
mtgn_3183023_Sb2Br6 | Sb2 Br6 | Sb2 Br6 | P-1 | 2 | 0.002338 | 2025-12-13 00:24:21 | 1,064 | 2.68618 | 2.572399 | 2.399359 | 0.11378 | 0.17304 | 0.28682 | 0.28682 | -22.94704 | 0.018986 | 0.018368 | 0.01119 | -22.98793 | 0.05696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.100918783741624, -0.0072636658400869, 0.0055117320673805], [-2.0432595530555764, 7.0588397028403564, 1.7527636747203668], [-0.0082495245282156, -0.1359348826522414, 9.701882684585115]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.172200416182022, -0.007319437761029262, 0.004241836166451055], [-2.078113533071801, 7.618516678362177, 1.977719528487702], [-0.011625046014449974, 0.00585567500335938, 10.341568536479073]], "pbc": [true, true, true], ... | 0.016182 | 0.018986 | [
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0.022382... | 6 | 6 | 0.125001 | -0.074127 | 0.146889 | -0.054594 | mattergen | mattergen_base |
mtgn_3300915_Y2Al1Ga3Cu2 | Y2 Al1 Ga3 Cu2 | Y4 Al2 Ga6 Cu4 | Amm2 | 38 | -0.000176 | 2025-12-12 17:22:50 | 1,064 | 3.478751 | 3.002112 | 2.548182 | 0.476639 | 0.453931 | 0.93057 | 0.93057 | -37.060426 | 1.3719 | 2.318551 | 2.846775 | -38.238213 | 0.008661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.880519176207314, 6.47332810106e-05, -0.8290595681818858], [0.0002806716820474, 4.067271542310629, 0.000924460500841], [0.0147525905022803, -0.0016141131643302, 9.16997880355536]], "pbc": [true, true, true], "a": 3.968... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.876283491908619, -2.704692621933628e-06, -0.8466406256308338], [0.00020624997557639417, 4.169324825758658, 0.0009276824593792361], [-0.008974329746116968, -0.0016624811820447922, 9.253023061184019]], "pbc": [true, tru... | 2.179075 | 2.846775 | [
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mtgn_3298904_Pd2S2Cl4 | Pd2 S2 Cl4 | Pd2 S2 Cl4 | P2_1/m | 11 | 0.004076 | 2025-12-12 22:46:21 | 1,064 | 3.346511 | 3.161632 | 2.551616 | 0.184879 | 0.610016 | 0.794895 | 0.794895 | -28.868144 | 0.083893 | 0.05018 | 0.030726 | -28.700621 | 0.055603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4084638061136547, 0.0025324439707169, -0.0043051500722705], [-0.0075272820640265, 7.362559264598572, -1.1172537600576777], [0.0064228294462094, -0.1841549720829372, 7.331987479827643]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.483338205370154, 0.0022524707352904474, -0.0045293290506321065], [-0.008399664342118848, 7.533913849911532, -1.1491537082841123], [0.007095087782421786, -0.1008196893326237, 8.242565499731166]], "pbc": [true, true, tr... | 0.054933 | 0.083893 | [
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0.002082... | 6 | 6 | 0.54171 | 0.097491 | 0.727949 | 0.132198 | mattergen | mattergen_base |
mtgn_867163_Y3Sb5 | Y3 Sb5 | Y3 Sb5 | P-4m2 | 115 | 0.009818 | 2025-12-13 01:36:22 | 1,064 | 3.170943 | 3.167381 | 5.731992 | 0.003561 | 2.564611 | 2.56105 | 2.564611 | -46.54292 | 3.399541 | 3.400427 | 2.943593 | -46.329453 | 0.01236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.289824657929508, 0.0002845470196683, -0.0001294898549489], [-0.000363558333983, 4.288852215780786, 0.0006391156609751], [0.0012381415742564, -0.0016937627948707, 11.630627848581625]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.332895868194029, 0.0003277521036407318, -0.0005173176877127783], [-0.0003275473166254569, 4.340552069328888, 0.0005394470506696803], [0.00020733452729444643, -0.0020191660830004396, 11.861399203408709]], "pbc": [true,... | 3.247854 | 3.400427 | [
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0.04338... | 6 | 6 | 0.41227 | 2.266821 | 0.403878 | 2.407677 | mattergen | mattergen_base |
mtgn_816983_H4O1F2 | H4 O1 F2 | H8 O2 F4 | Cm | 8 | 0.000655 | 2025-12-12 21:42:29 | 1,064 | 1.354622 | 1.383004 | 1.419507 | 0.028382 | 0.036503 | 0.064885 | 0.064885 | -31.850725 | 0.000332 | 0.000362 | 0.000387 | -32.026951 | 0.049722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.34677835538343, 0.3650865485900814, 0.6144594007875962], [1.8561666903985474, 3.4350537636894525, 1.4114721901678804], [-0.1695982995453969, 0.2878847396085598, 5.757423242509614]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4969924393398384, 0.21501681676483103, 0.6707236568313721], [1.8007291022613565, 3.5281054626527264, 1.3907193840054652], [-0.08812695294575783, 0.20597291695383563, 5.790965496926089]], "pbc": [true, true, true], "a"... | 0.00036 | 0.000387 | [
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-0.09... | 6 | 6 | 0.157521 | 0.064608 | 0.152062 | 0.084029 | mattergen | dft_band_gap |
mtgn_1377583_Mg2Cu2O4 | Mg2 Cu2 O4 | Mg2 Cu2 O4 | C2/m | 12 | 0.008471 | 2025-12-12 21:02:00 | 1,064 | 2.431883 | 2.743459 | 2.77058 | 0.311575 | 0.027122 | 0.338697 | 0.338697 | -42.629878 | 0.205808 | 0.194845 | 0.28393 | -43.683212 | 0.014258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1209226805927694, -0.1083326355475993, -0.2837865183811559], [-0.9115159797944903, 5.034323668532905, -1.0744312151157562], [-0.0591629167439505, 0.0653691234638, 5.115007578991136]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.139965534305458, -0.08031188885915902, -0.2866668986161059], [-0.8737276651642725, 5.035779603406984, -1.1068863328455714], [-0.061683964965551744, 0.03842118374684909, 5.147146383796642]], "pbc": [true, true, true], ... | 0.228194 | 0.28393 | [
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-0.043... | 0 | 0 | 0.071058 | 0.105363 | 0.071567 | 0.113693 | mattergen | mattergen_base |
mtgn_1294703_Y3Mg5 | Y3 Mg5 | Y6 Mg10 | I4/mmm | 139 | -0.00013 | 2025-12-12 21:30:41 | 1,064 | 3.74255 | 3.710866 | 3.277146 | 0.031684 | 0.43372 | 0.465404 | 0.465404 | -27.536468 | 3.645282 | 3.663471 | 2.875063 | -28.073288 | 0.00702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.951195779635844, 0.0116222684305604, -1.6189138285773044], [-0.5020428844642757, 4.924173143903209, -1.6233202012388326], [-0.029543679025926, -0.0252705963952559, 8.332416298988536]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.952058084768094, -0.006570972241512318, -1.6149356101016528], [-0.5202312115810749, 4.923221637404088, -1.619359112979362], [0.05104888883375792, 0.06438916080306892, 8.558960357112088]], "pbc": [true, true, true], "a... | 3.394605 | 3.663471 | [
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-0.0719599... | 6 | 6 | 0.622893 | 2.15821 | 0.600083 | 2.041323 | mattergen | mattergen_base |
mtgn_3347460_Ce2Ga2Ru2C1 | Ce2 Ga2 Ru2 C1 | Ce4 Ga4 Ru4 C2 | C2/m | 12 | 0.00321 | 2025-12-12 23:08:14 | 1,064 | 4.572121 | 4.772052 | 4.804381 | 0.199931 | 0.032329 | 0.23226 | 0.23226 | -48.530519 | 3.938107 | 3.690729 | 4.131885 | -49.277664 | 0.008758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.940591983210698, 0.0052381215556954, 1.4654331741178548], [1.598809195269977, 5.491444160035, 1.7170406751024536], [0.069150542026292, 0.0269816620222496, 5.8466144876222925]], "pbc": [true, true, true], "a": 4.204258... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.966213909567524, 0.004353791950354774, 1.4746285679217992], [1.6050562658364957, 5.540265312711352, 1.735413968812214], [0.028919746404235495, 0.012855212191524867, 5.992686512309217]], "pbc": [true, true, true], "a":... | 3.92024 | 4.131885 | [
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0.01442395991... | 6 | 6 | 0.739897 | 1.734952 | 0.693492 | 1.662013 | mattergen | mattergen_base |
mtgn_3589056_Mn1Ag1P1O4 | Mn1 Ag1 P1 O4 | Mn2 Ag2 P2 O8 | I-4 | 82 | 0.001936 | 2025-12-13 01:24:15 | 1,064 | 1.153537 | 1.311517 | 1.503584 | 0.15798 | 0.192066 | 0.350046 | 0.350046 | -45.392076 | 1.255009 | 1.042342 | 0.852563 | -47.533764 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.956363484917123, 0.0129524502541452, -2.859601431303388], [-1.6602373128056405, 4.671604182430834, -2.852512706257969], [-0.547459348650058, -0.7836453139596559, 4.770055531232574]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6391409880598395, 0.005020326178340582, -2.680101891424834], [-1.558438426398106, 4.375533159716866, -2.6700148467786056], [0.013414894124035752, 0.013440483235667803, 5.380633296459876]], "pbc": [true, true, true], "... | 1.049972 | 1.255009 | [
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-0.076... | 6 | 6 | 0.224637 | 0.120159 | 0.193645 | 0.17219 | mattergen | mattergen_base |
mtgn_3150657_Cu3Ge1Te4 | Cu3 Ge1 Te4 | Cu6 Ge2 Te8 | I-42m | 121 | 0.000001 | 2025-12-13 00:55:43 | 1,064 | 3.263816 | 3.390746 | 3.786188 | 0.12693 | 0.395442 | 0.522372 | 0.522372 | -29.09182 | 1.294022 | 1.229007 | 1.177675 | -30.270599 | 0.002189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.405255587289951, 0.0007277076862578, -2.4130376481533733], [-1.0907902213583291, 5.2938671088475795, -2.4127302888694278], [0.0202958350462314, 0.0231340254881535, 7.268340241683414]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.471556023411492, 0.0035460165789236585, -2.448509732293595], [-1.1016125680118973, 5.359731300792956, -2.4486326155228584], [0.004245811029163617, 0.002823944686185362, 7.338639069028486]], "pbc": [true, true, true], ... | 1.233568 | 1.294022 | [
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0.04579261... | 1 | 1 | 0.297079 | 0.354301 | 0.288572 | 0.368876 | mattergen | mattergen_base |
mtgn_721577_Sr1Ta2N4 | Sr1 Ta2 N4 | Sr2 Ta4 N8 | C2/m | 12 | 0.001181 | 2025-12-13 04:55:24 | 1,064 | 3.502931 | 3.44434 | 2.84682 | 0.05859 | 0.59752 | 0.656111 | 0.656111 | -66.186847 | 0.052199 | 0.052739 | 0.044558 | -66.344116 | 0.005404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.048792892876862, -0.0012735039294653, -0.7709533380241408], [0.2404651811043255, 5.282110492058889, 0.9421190684793679], [-0.0293412671695629, 0.0730615605258935, 6.3006391494744545]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0708678136418865, -0.0012988250195056605, -0.7762909583706061], [0.24004718402428868, 5.317574041854882, 0.9402163817976776], [-0.036044045678031655, 0.0683591446674693, 6.318590751567643]], "pbc": [true, true, true],... | 0.049832 | 0.052739 | [
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0.055... | 6 | 6 | 0.762856 | 0.41725 | 0.783759 | 0.36785 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3300538_Cs4Ge1S2O1 | Cs4 Ge1 S2 O1 | Cs8 Ge2 S4 O2 | Cm | 8 | 0.007293 | 2025-12-12 18:17:36 | 1,064 | 2.13841 | 2.163616 | 2.161367 | 0.025207 | 0.00225 | 0.022957 | 0.025207 | -29.657074 | 0.009774 | 0.011647 | 0.010294 | -29.740179 | 0.025064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.0991375736287, -0.0835049950931604, -0.7621382870475909], [-3.625799833887431, 5.836366527439784, -3.2336667802906236], [0.0650334897969413, -0.077361158155864, 7.137469599296968]], "pbc": [true, true, true], "a": 7.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.027492810090415, 0.025017700275964776, -0.7937504043918047], [-3.471953003077343, 5.9726712789275505, -3.0956439470728214], [0.02534457969852339, 0.03198622905324664, 7.0687867231367125]], "pbc": [true, true, true], "... | 0.010572 | 0.011647 | [
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-0.... | 6 | 6 | 0.049495 | 0.107756 | 0.034521 | 0.107266 | mattergen | mattergen_base |
mtgn_1040962_Cu4S3Br1 | Cu4 S3 Br1 | Cu4 S3 Br1 | P-4m2 | 115 | 0.001774 | 2025-12-12 19:36:13 | 1,064 | 1.132872 | 1.133546 | 1.05397 | 0.000675 | 0.079576 | 0.078901 | 0.079576 | -30.628416 | 2.051292 | 2.048836 | 4.008984 | -32.161655 | 0.006715 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6938667937794563, 0.0009004491388677, -0.0015445022579747], [-0.0005626017930296, 3.6926700325880524, -0.0019268050470804], [0.005102444285202, 0.0100857341978558, 10.847303990032978]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7352253807112397, 0.0008515735332685095, -0.001487278385146831], [-0.0006286342979770349, 3.7357924491699377, -0.003060756524942911], [0.0053433662655865966, 0.006888003835442018, 10.883419835743771]], "pbc": [true, t... | 2.703037 | 4.008984 | [
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0.011940123... | 6 | 6 | 0.037852 | 0.050302 | 0.041964 | 0.063986 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3062764_Y1Br6 | Y1 Br6 | Y2 Br12 | Cm | 8 | 0.010473 | 2025-12-12 23:18:20 | 1,064 | 1.522103 | 2.106678 | 1.825865 | 0.584575 | 0.280814 | 0.303762 | 0.584575 | -23.221257 | 0.3303 | 0.691515 | 0.249964 | -23.553967 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7356796907240457, 0.00745561628295, -0.0123883104405308], [-1.8910611163449076, 7.350520391612606, -0.4376956307594083], [0.0250413165169112, -0.2085536078676063, 8.633797120314282]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.885792720095721, 0.011139285343661352, -0.013046915801398913], [-1.9580470355192459, 7.9449700281192355, 0.12711079015770213], [0.02423503769621305, 0.4228123160358653, 8.912271761784064]], "pbc": [true, true, true], ... | 0.423926 | 0.691515 | [
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0.0290657... | 6 | 6 | 0.215577 | -0.066325 | 0.192172 | -0.052138 | mattergen | mattergen_base |
mtgn_1302778_Ni1Sb4Ir1 | Ni1 Sb4 Ir1 | Ni1 Sb4 Ir1 | P2/m | 10 | 0.008798 | 2025-12-12 19:31:09 | 1,064 | 5.178559 | 5.417912 | 5.398568 | 0.239352 | 0.019344 | 0.220008 | 0.239352 | -32.436709 | 2.49132 | 2.726567 | 2.046469 | -32.650696 | 0.015142 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8128487615716065, -0.0038052105265603, 0.0023746574263674], [0.0047810911953367, 5.330616776746987, -0.0022024291577784], [-0.004736393843407, -0.002979621576608, 6.427063804532619]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.96395811140806, -0.003933874777069158, 0.0027666065476679037], [0.004825397557565933, 5.332029490926848, -0.0007086979308968158], [-0.0042498807450399734, -0.0008127705542549124, 6.410266196034556]], "pbc": [true, tru... | 2.421452 | 2.726567 | [
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0.06911961961... | 6 | 6 | 1.729466 | 1.14394 | 1.763226 | 1.164594 | mattergen | mattergen_base |
mtgn_3516834_Cs1Rb1Na3Hg2 | Cs1 Rb1 Na3 Hg2 | Cs3 Rb3 Na9 Hg6 | R3m | 160 | -0.000577 | 2025-12-13 00:50:28 | 1,064 | 2.693847 | 2.737051 | 3.464809 | 0.043204 | 0.727758 | 0.770963 | 0.770963 | -7.317797 | 3.430745 | 4.021884 | 2.260399 | -7.574 | 0.016131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4100267598982175, -0.0883825724911872, 0.0382941962464319], [-2.7034129023219062, 4.609536481997761, -1.069912589528281], [0.0245706574372879, -0.2096602295486202, 13.059226562568996]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.390388149285443, -0.05826636556542371, 0.0011955795632843625], [-2.6580289874320226, 4.772360609095667, -1.013646562302017], [-0.06533055359861097, -0.11633812075641463, 13.024591857036528]], "pbc": [true, true, true]... | 3.237676 | 4.021884 | [
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-0.... | 6 | 6 | 1.183419 | 2.097213 | 1.16913 | 2.099816 | mattergen | mattergen_base |
mtgn_763727_Ce1Al2Au4 | Ce1 Al2 Au4 | Ce2 Al4 Au8 | I4/mmm | 139 | 0.001806 | 2025-12-12 22:12:20 | 1,064 | 5.005807 | 4.29319 | 4.484294 | 0.712617 | 0.191104 | 0.521513 | 0.712617 | -30.187368 | 4.243961 | 5.501725 | 5.098361 | -30.447071 | 0.000684 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712789127133449, 0.001130357237956, 2.6295147788727573], [2.351155523934859, 4.854341036320652, 1.322301093200472], [-0.0086505683467714, -0.0031701055644925, 5.554508641852414]], "pbc": [true, true, true], "a": 5.396... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.744589664192248, 0.001480038388771522, 2.647240207622655], [2.365662980387801, 4.9671970704551525, 1.334235445113752], [-0.04762511647006465, 6.786191012922259e-05, 5.6616984269754225]], "pbc": [true, true, true], "a"... | 4.948016 | 5.501725 | [
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0.0861635495... | 6 | 6 | 0.200042 | 1.150308 | 0.171095 | 1.261814 | mattergen | mattergen_base |
mtgn_1393126_Na2Tl2Pt2 | Na2 Tl2 Pt2 | Na8 Tl8 Pt8 | Fmmm | 69 | -0.000138 | 2025-12-12 20:36:23 | 1,064 | 4.351924 | 5.256968 | 4.794646 | 0.905044 | 0.462322 | 0.442722 | 0.905044 | -20.612974 | 3.639896 | 3.601696 | 3.788684 | -20.873016 | 0.006382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.182000065881257, 0.0185071783669965, -1.35484612551479], [-2.847701149384356, 4.325818466878285, -1.3564209081646021], [-0.0322542178864049, -0.0491463959917447, 5.734448379605838]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.285968043237801, -0.03310133163858248, -1.3553385326922098], [-2.949052209579511, 4.386755092173527, -1.360283053712346], [0.0154805388712558, 0.03566322271611785, 5.9209206187002605]], "pbc": [true, true, true], "a":... | 3.676759 | 3.788684 | [
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0.01... | 6 | 6 | 2.843323 | 2.514906 | 2.912198 | 2.408753 | mattergen | mattergen_base |
mtgn_607606_Cs3H1O3 | Cs3 H1 O3 | Cs6 H2 O6 | Cm | 8 | 0.001345 | 2025-12-12 23:24:00 | 1,064 | 1.654515 | 1.716408 | 1.6859 | 0.061893 | 0.030508 | 0.031384 | 0.061893 | -28.353526 | 0.031943 | 0.023567 | 0.065247 | -28.629379 | 0.040231 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397356236805948, 0.0016980495694186, 0.0036431214632976], [-2.2061797005659636, 4.177000878691782, -1.1229840502686346], [0.0020905884100487, 1.9303194781440889, 12.037224615349137]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40741631223364, 0.004370684759641216, 2.885473753067626e-05], [-2.2076172965777743, 4.1161159887726715, -1.2375912452102829], [-0.005601078248245652, 1.5401903855415375, 11.865800155081093]], "pbc": [true, true, true]... | 0.040252 | 0.065247 | [
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mtgn_3050943_Mg1In1Au6 | Mg1 In1 Au6 | Mg1 In1 Au6 | P4/mmm | 123 | -0.000067 | 2025-12-12 21:34:08 | 1,064 | 1.523007 | 1.525155 | 1.626418 | 0.002148 | 0.101263 | 0.103411 | 0.103411 | -25.288062 | 7.618087 | 7.545661 | 7.286565 | -26.050255 | 0.000565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.121641080814035, 0.001126955595527, -0.0007711555802824], [-0.0011096767754432, 4.121762091612297, -0.001208727759946], [0.0003082647022996, 0.0023929420124005, 8.287635133629477]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1987787657754145, 0.0011302979107277462, -7.294871312485158e-05], [-0.0011483723366761366, 4.198916333327513, -0.0011213033255054253], [0.0017244685835894297, 0.002644357383233288, 8.403413444220606]], "pbc": [true, t... | 7.483438 | 7.618087 | [
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0.049141809... | 6 | 6 | 0.273197 | 0.615618 | 0.262746 | 0.670025 | mattergen | mattergen_base |
mtgn_638760_Na2Sb2Pt2 | Na2 Sb2 Pt2 | Na4 Sb4 Pt4 | C2/m | 12 | 0.010383 | 2025-12-12 20:57:57 | 1,064 | 4.071443 | 3.30575 | 4.20958 | 0.765693 | 0.90383 | 0.138137 | 0.90383 | -25.701424 | 1.987146 | 1.97757 | 2.150131 | -25.643906 | 0.038038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.233597040731954, 0.0029129585911162, -1.7043170693430374], [-0.3486699369624724, 5.471112718583251, -0.8996738609779701], [-0.0868986824364049, 0.0556101268856647, 5.955302330055171]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.25996191487192, -0.0026254761326207554, -1.703715465771003], [-0.3381351139639431, 5.709861107501645, -0.8499870230806512], [0.019300732192970408, 0.164814165365088, 6.220223887252929]], "pbc": [true, true, true], "a"... | 2.038282 | 2.150131 | [
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0.021658092954... | 6 | 6 | 2.76038 | 1.770623 | 2.072166 | 1.866261 | mattergen | mattergen_base |
mtgn_3610776_Be1Mo1Pd4 | Be1 Mo1 Pd4 | Be1 Mo1 Pd4 | P4/mmm | 123 | -0.000473 | 2025-12-12 18:10:42 | 1,064 | 3.937066 | 3.936229 | 4.17656 | 0.000836 | 0.240331 | 0.239494 | 0.240331 | -37.239051 | 5.476731 | 5.482354 | 5.94591 | -37.065884 | 0.009559 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7247489319760687, -0.0023673942235471, 0.0015736199252568], [0.0023186608592324, 2.7252494502930897, 0.0026378882646446], [-0.0042620882977269, -0.0105795629868297, 10.777429272059553]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.780809856137944, -0.003161774381780545, 0.001766601816695606], [0.0016199686029338839, 2.7805576406832917, 0.003490062931379854], [-0.003695206457969629, -0.007615942178673773, 10.954005819871195]], "pbc": [true, true... | 5.634998 | 5.94591 | [
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0.08875233... | 6 | 6 | 0.749306 | 1.785944 | 0.821236 | 1.835336 | mattergen | mattergen_base |
mtgn_1315844_Mg1Ag2Au1O4 | Mg1 Ag2 Au1 O4 | Mg1 Ag2 Au1 O4 | P-1 | 2 | 0.005839 | 2025-12-12 18:53:58 | 1,064 | 2.398051 | 3.376983 | 3.488804 | 0.978932 | 0.111821 | 1.090753 | 1.090753 | -35.635048 | 0.580471 | 1.615584 | 1.39866 | -35.942947 | 0.005909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.389499814592687, 0.0014095337619961, -0.211528247658518], [0.779674475455853, 5.408224104888556, -0.1967004013000159], [-0.1412174200111035, -0.0039144415626759, 5.566098313435389]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3289544668507025, -0.016111681947891723, -0.16962472646442292], [0.7339277629837717, 5.491939748873297, -0.219860531553047], [-0.0635071313451372, -0.033999661587230647, 5.672975840159151]], "pbc": [true, true, true],... | 1.198239 | 1.615584 | [
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0... | 6 | 6 | 0.702654 | 0.411543 | 0.701733 | 0.372173 | mattergen | mattergen_base |
mtgn_3295465_Ca4As2H2 | Ca4 As2 H2 | Ca8 As4 H4 | Cmcm | 63 | 0.001283 | 2025-12-13 00:18:04 | 1,064 | 2.95382 | 3.175468 | 3.013398 | 0.221648 | 0.16207 | 0.059578 | 0.221648 | -31.50884 | 0.033973 | 0.042419 | 0.031094 | -31.492212 | 0.006345 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.114701606661678, -0.0047843924299078, 0.0096024600054848], [2.0647090687138876, 6.252146922099168, 0.0274137321285853], [-0.0148752409505232, -0.0145200655356467, 6.447881627679822]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.082846457080369, -0.0059220433447626005, 0.009830810482794966], [2.0471312947935028, 6.394036507292005, 0.03274261324645635], [-0.014612299289815367, -0.009816643184595537, 6.541915530875232]], "pbc": [true, true, tru... | 0.035829 | 0.042419 | [
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-0.10161092746505938,
0.04243117436609777,
0.060592... | 6 | 6 | 0.282625 | 0.333186 | 0.283806 | 0.313585 | mattergen | mattergen_base |
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