material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
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_570792_Ba2Se4 | Ba2 Se4 | Ba2 Se4 | Immm | 71 | 0.001255 | 2025-11-17 02:30:31 | 1,064 | 2.605083 | 2.335829 | 2.732623 | 0.269254 | 0.396794 | 0.127539 | 0.396794 | -25.834268 | 0.10516 | 0.134899 | 0.069475 | -26.085596 | 0.001636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.201420519094168, 0.0001691791098691, -0.4112131970723382], [-3.3923229494870992, 4.874410063579168, -0.0016271281981962], [0.0687756568891151, 0.0468633098116766, 8.503359742691952]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.201420519094168, 0.0001691791098691434, -0.41121319707233817], [-3.3923229494870992, 4.874410063579168, -0.0016271281981962162], [0.06877565688911506, 0.046863309811676614, 8.503359742691952]], "pbc": [true, true, tru... | 0.103178 | 0.134899 | [
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0.0386... | [
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0.038... | 1 | 1 | 0.349714 | 0.129291 | 0.351459 | 0.126285 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3177837_Ba4F12 | Ba4 F12 | Ba16 F48 | Fdd2 | 43 | 0.002259 | 2025-11-17 01:15:08 | 1,064 | 2.471427 | 2.444328 | 3.273523 | 0.027099 | 0.829196 | 0.802096 | 0.829196 | -75.367566 | 0.133607 | 0.131672 | 0.221932 | -76.287979 | 0.00948 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.293634687370057, -0.0516641727966676, -2.255928523279228], [-2.127054884993082, 5.922410331053065, -2.264661284547202], [-0.0689167895155706, -0.0834783658391284, 7.785867897778182]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.293634687370057, -0.051664172796667615, -2.255928523279228], [-2.127054884993082, 5.922410331053065, -2.264661284547202], [-0.06891678951557065, -0.08347836583912839, 7.785867897778182]], "pbc": [true, true, true], "a... | 0.162404 | 0.221932 | [
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-0.1... | 6 | 6 | 0.24372 | 0.082283 | 0.280839 | 0.087761 | mattergen | mattergen_base |
mtgn_3264486_Ca6S6 | Ca6 S6 | Ca2 S2 | P6_3/mmc | 194 | 0.008298 | 2025-11-17 08:19:13 | 1,064 | 2.26366 | 2.307586 | 2.267985 | 0.043926 | 0.039601 | 0.004325 | 0.043926 | -61.110365 | 0.007554 | 0.007324 | 0.007518 | -61.438213 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9430908426211366, 7.25276429376e-05, -0.3715165106195747], [-0.0009794500455582, 6.962524759591643, -0.0090659439262836], [-1.004135767651697, 0.0134330959988113, 10.434851381460232]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9430908426211366, 7.252764293763975e-05, -0.3715165106195747], [-0.0009794500455581829, 6.962524759591643, -0.009065943926283557], [-1.004135767651697, 0.013433095998811269, 10.434851381460232]], "pbc": [true, true, t... | 0.007465 | 0.007554 | [
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0.079737... | [
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0.07973... | 6 | 6 | 0.036169 | -0.134377 | 0.03608 | -0.134319 | mattergen | mattergen_base |
mtgn_3466395_Ca8C6 | Ca8 C6 | Ca8 C6 | P-1 | 2 | 0.005009 | 2025-11-17 07:45:31 | 1,064 | 1.788801 | 1.893765 | 2.189223 | 0.104963 | 0.295459 | 0.400422 | 0.400422 | -70.438073 | 3.513973 | 3.484013 | 2.431501 | -71.365227 | 0.012017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.883913858090928, 0.0365165386809163, -2.2174800784690314], [-4.140264862694514, 5.9916914632666884, -1.883930401139898], [-0.0669062795279507, -0.0805989605995588, 7.460795243883859]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.883913858090928, 0.03651653868091627, -2.2174800784690314], [-4.140264862694514, 5.9916914632666884, -1.883930401139898], [-0.06690627952795065, -0.08059896059955884, 7.460795243883859]], "pbc": [true, true, true], "a... | 3.143163 | 3.513973 | [
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0.0949577... | [
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0.... | 6 | 6 | 0.65954 | 2.410044 | 0.656832 | 2.414176 | mattergen | mattergen_base |
mtgn_2866340_Ca6Sn4 | Ca6 Sn4 | Ca12 Sn8 | C2/c | 15 | 0.000826 | 2025-11-17 07:21:25 | 1,064 | 5.683506 | 5.192743 | 4.821664 | 0.490763 | 0.371079 | 0.861842 | 0.861842 | -33.058881 | 2.878584 | 1.734411 | 1.415466 | -34.474884 | 0.019538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4422209270546285, 0.0015361643200357, 2.825842267374756], [-0.7003845166991792, 5.975857260601806, 1.1901870243481036], [-0.1094669950233319, 0.0424969272009305, 9.312917831143393]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4422209270546285, 0.0015361643200357301, 2.825842267374756], [-0.7003845166991792, 5.975857260601806, 1.1901870243481036], [-0.10946699502333188, 0.042496927200930484, 9.312917831143393]], "pbc": [true, true, true], "... | 2.009487 | 2.878584 | [
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0.070... | [
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0.0711... | 6 | 6 | 0.538714 | 2.334251 | 0.518499 | 2.310571 | mattergen | mattergen_base |
mtgn_756256_Bi4Cl12 | Bi4 Cl12 | Bi4 Cl12 | Pnna | 52 | 0.000624 | 2025-11-17 04:09:20 | 1,064 | 2.152152 | 2.189144 | 2.191134 | 0.036993 | 0.001989 | 0.038982 | 0.038982 | -53.375323 | 0.007574 | 0.007286 | 0.008146 | -53.357876 | 0.001561 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.638588832568229, -0.0011978705047489, -0.0006009073957215], [0.0160318776554225, 7.0136024373633346, -0.0039521891959351], [0.0050317302757441, 0.0039351658494356, 11.784981367177586]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.638588832568229, -0.0011978705047489162, -0.0006009073957214619], [0.01603187765542247, 7.0136024373633346, -0.003952189195935146], [0.005031730275744071, 0.00393516584943558, 11.784981367177586]], "pbc": [true, true,... | 0.007669 | 0.008146 | [
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-0.050945... | [
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-0.0508... | 6 | 6 | 0.112271 | -0.077552 | 0.11251 | -0.077295 | mattergen | mattergen_base |
mtgn_3265274_Ca7S8 | Ca7 S8 | Ca7 S8 | P-1 | 2 | 0.006317 | 2025-11-17 07:35:38 | 1,064 | 2.293201 | 2.349932 | 2.300145 | 0.056731 | 0.049787 | 0.006944 | 0.056731 | -75.085086 | 0.008525 | 0.009022 | 0.008195 | -75.728554 | 0.010338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.037419164820604, 0.0077466814090527, -1.104709207249733], [-1.4397995182388552, 7.024715817144582, -1.3595627997569575], [0.0239997791289258, 0.0587884808004928, 7.236204957156673]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.037419164820604, 0.007746681409052687, -1.104709207249733], [-1.4397995182388552, 7.024715817144582, -1.3595627997569575], [0.023999779128925765, 0.05878848080049277, 7.236204957156673]], "pbc": [true, true, true], "a... | 0.008581 | 0.009022 | [
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0... | [
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0.074... | 6 | 6 | 0.07341 | -0.123456 | 0.07227 | -0.123723 | mattergen | mattergen_base |
mtgn_603797_Ca2Br8 | Ca2 Br8 | Ca2 Br8 | P2_1/c | 14 | 0.005462 | 2025-11-17 07:57:53 | 1,064 | 1.989861 | 2.266575 | 1.850221 | 0.276714 | 0.416354 | 0.13964 | 0.416354 | -28.894172 | 0.00681 | 0.012684 | 0.00427 | -29.103008 | 0.018108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.519254697751091, -0.0064119477883973, 0.003949999789144], [0.0136018739789315, 9.864124957918174, 0.3020456711831467], [-0.0074252516217491, -0.1149521290666018, 7.863449550687817]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.506417273199953, -0.006387454251042633, 0.003948362987150646], [0.013689632586343975, 9.927847328542173, 0.32191425649430927], [-0.007368471969438291, -0.099264024895881, 7.844113906035459]], "pbc": [true, true, true]... | 0.007921 | 0.012684 | [
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0.02220... | [
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0.02161... | 6 | 6 | 0.16752 | -0.040771 | 0.167084 | -0.040466 | mattergen | mattergen_base |
mtgn_3671978_Be8Os4 | Be8 Os4 | Be8 Os4 | P6_3/mmc | 194 | -0.000439 | 2025-11-17 02:52:27 | 1,064 | 4.683725 | 4.683665 | 5.276309 | 0.000061 | 0.592645 | 0.592584 | 0.592645 | -78.387828 | 3.311659 | 3.311648 | 3.658229 | -78.656227 | 0.002953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365146577040304, -5.51620386378e-05, -0.0015256196354752], [-2.1824860135452337, 3.78035015840928, -0.001203339497219], [0.0026402298997612, 0.0038819720793291, 7.073006694190138]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365146577040304, -5.5162038637775994e-05, -0.0015256196354752327], [-2.1824860135452337, 3.78035015840928, -0.0012033394972189898], [0.0026402298997611822, 0.0038819720793291357, 7.073006694190138]], "pbc": [true, tru... | 3.427179 | 3.658229 | [
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-0.0977396304324... | 6 | 6 | 0.496406 | 0.288462 | 0.496194 | 0.288281 | mattergen | mattergen_base |
mtgn_3493211_Ba5F9 | Ba5 F9 | Ba5 F9 | Pm | 6 | null | 2025-11-17 00:18:22 | 1,064 | 1.784544 | 2.02848 | 2.154889 | 0.243936 | 0.126409 | 0.370345 | 0.370345 | -76.450762 | 0.026393 | 0.062682 | 0.107917 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.037163134816693, 0.0026579572090063, -0.0037273913926102], [-0.0064798185592089, 6.541129437851233, -2.2638122098645574], [0.0101274569167171, -0.0021009117537192, 10.712251111037926]], "pbc": [true, true, true], "a":... | null | 0.065664 | 0.107917 | null | [
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-0.126797... | null | 0 | null | null | 0.173447 | 0.031367 | mattergen | mattergen_base |
mtgn_2932743_Ca2Sb4 | Ca2 Sb4 | Ca4 Sb8 | Cmmm | 65 | 0.003849 | 2025-11-17 08:38:12 | 1,064 | 3.930944 | 1.569303 | 4.248885 | 2.361641 | 2.679582 | 0.317941 | 2.679582 | -23.960192 | 3.536428 | 5.679367 | 1.843048 | -24.020594 | 0.017441 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.233625092303057, -0.000432478230884, -1.078321589846466], [0.0007583007161458, 4.553005699995788, 0.0010049572475676], [0.0400100251115641, -0.0050853939433261, 9.00747142117554]], "pbc": [true, true, true], "a": 4.36... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.233625092303057, -0.00043247823088401506, -1.078321589846466], [0.0007583007161457813, 4.553005699995788, 0.0010049572475676124], [0.040010025111564054, -0.005085393943326101, 9.00747142117554]], "pbc": [true, true, t... | 3.686281 | 5.679367 | [
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... | 1 | 1 | 0.584484 | 2.740712 | 0.589361 | 2.71832 | mattergen | mattergen_base |
mtgn_3636339_Ca6N4 | Ca6 N4 | Ca6 N4 | Immm | 71 | 0.006287 | 2025-11-17 07:03:27 | 1,064 | 3.511121 | 2.809329 | 2.45612 | 0.701792 | 0.353209 | 1.055001 | 1.055001 | -52.132176 | 1.096345 | 1.033165 | 0.608134 | -52.703903 | 0.000756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.837352701664989, -0.0032546610016894, 0.0007149361567889], [-2.416451880800166, 5.679958337283337, -1.807539728695517], [-0.0010729261498295, 0.009365189030134, 7.199359534679899]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.837352701664989, -0.003254661001689354, 0.000714936156788912], [-2.416451880800166, 5.679958337283337, -1.807539728695517], [-0.0010729261498294651, 0.00936518903013402, 7.199359534679899]], "pbc": [true, true, true],... | 0.912548 | 1.096345 | [
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0.06... | 6 | 6 | 0.411291 | 2.123541 | 0.411507 | 2.122068 | mattergen | mattergen_base |
mtgn_3313528_Ca3Te3 | Ca3 Te3 | Ca1 Te1 | P-6m2 | 187 | null | 2025-11-17 08:44:44 | 1,064 | 2.677614 | 2.945328 | 2.753331 | 0.267714 | 0.191998 | 0.075716 | 0.267714 | -24.203713 | 0.01787 | 0.035463 | 0.023008 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.393265127168794, -0.0027240376699937, -0.0006041500664466], [-2.194417318110165, 5.3422393334078375, -1.4331718422095079], [0.0031291195006885, -0.0397793246694971, 8.582162357270878]], "pbc": [true, true, true], "a":... | null | 0.025447 | 0.035463 | null | [
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0.094685703373... | null | 1 | null | null | 0.250111 | 0.255123 | mattergen | mattergen_base |
mtgn_579694_Ba2Te2 | Ba2 Te2 | Ba1 Te1 | P-6m2 | 187 | 0.015544 | 2025-11-17 02:37:31 | 1,064 | 2.550344 | 2.70015 | 2.696682 | 0.149806 | 0.003468 | 0.146338 | 0.149806 | -16.746712 | 0.018841 | 0.030165 | 0.029907 | -17.011404 | 0.000573 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.506190300695821, 0.0110408005492117, -1.7905066116409694], [-2.431307959186199, 6.174518640056271, 0.4847556638876171], [0.0367053790005993, -0.0667015017622205, 6.652579889867199]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.506190300695821, 0.011040800549211716, -1.7905066116409694], [-2.431307959186199, 6.174518640056271, 0.48475566388761715], [0.036705379000599316, -0.06670150176222053, 6.652579889867199]], "pbc": [true, true, true], "... | 0.026304 | 0.030165 | [
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0.030353... | 1 | 1 | 0.034532 | 0.10954 | 0.034533 | 0.109535 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_993384_Be1Se3 | Be1 Se3 | Be2 Se6 | Cm | 8 | 0.039512 | 2025-11-17 03:36:20 | 1,064 | 2.715234 | 3.766724 | 2.122827 | 1.05149 | 1.643896 | 0.592406 | 1.643896 | -14.723706 | 0.857201 | 1.707983 | 0.186803 | -14.989036 | 0.001589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.769765195092813, 0.1149715190172366, -0.0016484971754039], [1.7653278766333051, 3.212968712589709, 0.7741298608102403], [-2.290932285991942, 0.9529616090321876, 11.606451012325348]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.769765195092813, 0.11497151901723655, -0.001648497175403918], [1.7653278766333051, 3.212968712589709, 0.7741298608102403], [-2.290932285991942, 0.9529616090321876, 11.606451012325348]], "pbc": [true, true, true], "a":... | 0.917329 | 1.707983 | [
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0.003092... | 1 | 1 | 0.422892 | 0.219058 | 0.428535 | 0.218612 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_860760_Ba2S4 | Ba2 S4 | Ba2 S4 | Immm | 71 | 0.001178 | 2025-11-17 02:04:17 | 1,064 | 2.56698 | 2.235732 | 2.212224 | 0.331248 | 0.023507 | 0.354755 | 0.354755 | -28.616944 | 0.013615 | 0.019926 | 0.00608 | -28.823467 | 0.001029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.37380900271114, -0.0007563834596977, -0.0069845497169598], [0.0020791101751626, 5.656902856657205, 0.0014145163617998], [0.0073632464139799, -0.0016999056801946, 6.079173619487218]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.37380900271114, -0.000756383459697652, -0.006984549716959789], [0.0020791101751625545, 5.656902856657205, 0.0014145163617997562], [0.007363246413979946, -0.0016999056801945613, 6.079173619487218]], "pbc": [true, true,... | 0.013207 | 0.019926 | [
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0.01850... | 6 | 6 | 0.301532 | 0.001254 | 0.302201 | 0.000928 | mattergen | mattergen_base |
mtgn_3285697_Ba8Ir2 | Ba8 Ir2 | Ba8 Ir2 | P2/c | 13 | 0.000265 | 2025-11-17 00:16:52 | 1,064 | 3.085968 | 3.271496 | 3.286955 | 0.185528 | 0.015459 | 0.200987 | 0.200987 | -34.455447 | 2.399458 | 2.328323 | 2.616997 | -34.287186 | 0.005821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.438519848977279, 0.0507726708212556, -0.0064844256984764], [0.2011242371214811, 7.962456516150658, -0.0059702295669352], [0.005533649492352, 0.0074176623770482, 9.042397975449797]], "pbc": [true, true, true], "a": 7.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.438519848977279, 0.050772670821255576, -0.0064844256984763985], [0.20112423712148111, 7.962456516150658, -0.0059702295669352345], [0.0055336494923519785, 0.007417662377048222, 9.042397975449797]], "pbc": [true, true, ... | 2.448259 | 2.616997 | [
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-0.0920244... | 6 | 6 | 0.586022 | 4.43608 | 0.584789 | 4.440493 | mattergen | mattergen_base |
mtgn_813179_Br1F6 | Br1 F6 | Br2 F12 | C2/m | 12 | 0.000356 | 2025-11-17 06:13:31 | 1,064 | 1.744522 | 1.742198 | 1.74323 | 0.002324 | 0.001032 | 0.001292 | 0.002324 | -18.190175 | 0.007509 | 0.007261 | 0.007142 | -18.897072 | 0.004987 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14321117766978, -0.0047156891721901, -0.9508277818185299], [-2.7160967605401547, 4.357310158508234, -0.9588024129652121], [-0.0056787610752164, -0.0152139741888583, 5.179540227580765]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14321117766978, -0.0047156891721901245, -0.9508277818185299], [-2.7160967605401547, 4.357310158508234, -0.9588024129652121], [-0.005678761075216378, -0.0152139741888583, 5.179540227580765]], "pbc": [true, true, true],... | 0.007304 | 0.007509 | [
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-0.24... | 6 | 6 | 0.286789 | 1.094198 | 0.287476 | 1.096447 | mattergen | dft_band_gap |
mtgn_773893_Br1F14 | Br1 F14 | Br1 F14 | P2/m | 10 | 0.008735 | 2025-11-17 06:18:16 | 1,064 | 1.554014 | 1.209469 | 1.749249 | 0.344545 | 0.53978 | 0.195234 | 0.53978 | -30.84643 | 0.016152 | 0.024804 | 0.016464 | -32.188251 | 0.004365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.478127692033928, -0.010750899441832, -0.2525472122391733], [-0.0294094770410512, 6.925477704084233, -0.0033570053536112], [-0.0314783598905172, 0.0102564139536033, 7.647309547125087]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.478127692033928, -0.010750899441831961, -0.2525472122391733], [-0.029409477041051152, 6.925477704084233, -0.003357005353611237], [-0.0314783598905172, 0.010256413953603282, 7.647309547125087]], "pbc": [true, true, tru... | 0.01914 | 0.024804 | [
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-0.2549... | 6 | 6 | 0.4982 | 0.384977 | 0.501948 | 0.385974 | mattergen | mattergen_base |
mtgn_661249_Bi2Sb2 | Bi2 Sb2 | Bi6 Sb6 | R-3m | 166 | 0.002453 | 2025-11-17 05:25:51 | 1,064 | 6.360679 | 6.232952 | 7.024344 | 0.127727 | 0.791392 | 0.663665 | 0.791392 | -15.917083 | 2.747914 | 2.419728 | 1.925774 | -15.923204 | 0.014168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.324515986997155, -0.008356699993802, 1.0905916993314255], [2.033238047181614, 3.8158236919717825, 1.0937278569383573], [0.1109812166245656, 0.0600688126253471, 8.679749253645983]], "pbc": [true, true, true], "a": 4.45... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.324515986997155, -0.008356699993801996, 1.0905916993314255], [2.033238047181614, 3.8158236919717825, 1.0937278569383573], [0.11098121662456564, 0.06006881262534708, 8.679749253645983]], "pbc": [true, true, true], "a":... | 2.364472 | 2.747914 | [
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0.02060152743... | 1 | 1 | 0.751426 | 4.292002 | 0.759661 | 4.381578 | mattergen | mattergen_base |
mtgn_2857035_Cd4F8 | Cd4 F8 | Cd4 F8 | Pbcn | 60 | 0.000508 | 2025-11-17 08:56:08 | 1,064 | 1.632055 | 1.639086 | 1.629173 | 0.007031 | 0.009914 | 0.002882 | 0.009914 | -43.538409 | 0.001869 | 0.001861 | 0.001872 | -44.96521 | 0.003003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.334332791566692, 0.0044782124522361, 7.15068473399e-05], [-0.0049540810719192, 5.732819608282676, -0.0103447752161562], [-0.0002855194783867, 0.0071300724958271, 6.1310311138375075]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.334332791566692, 0.004478212452236053, 7.150684733991285e-05], [-0.0049540810719191815, 5.732819608282676, -0.010344775216156222], [-0.00028551947838668164, 0.007130072495827071, 6.1310311138375075]], "pbc": [true, tr... | 0.001867 | 0.001872 | [
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... | 6 | 6 | -0.064322 | -0.012546 | -0.063778 | -0.012101 | mattergen | mattergen_base |
mtgn_796865_Cd6Sb4 | Cd6 Sb4 | Cd12 Sb8 | I-42d | 122 | -0.000202 | 2025-11-17 08:55:06 | 1,064 | 3.821587 | 3.589396 | 3.864908 | 0.232191 | 0.275512 | 0.043321 | 0.275512 | -21.083686 | 2.687365 | 2.514113 | 1.610905 | -21.962793 | 0.013907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.246049546396144, 0.0111367919691213, -2.787426982073938], [-1.2527847910460448, 6.119261980191071, -2.784274193280294], [-0.0174782806840778, -0.0234819355226665, 8.360569378758417]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.246049546396144, 0.011136791969121268, -2.787426982073938], [-1.2527847910460448, 6.119261980191071, -2.784274193280294], [-0.017478280684077783, -0.023481935522666506, 8.360569378758417]], "pbc": [true, true, true], ... | 2.270794 | 2.687365 | [
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-0.0626... | 1 | 1 | 2.118926 | 1.729407 | 2.146669 | 1.715241 | mattergen | mattergen_base |
mtgn_3379729_Br1Cl15 | Br1 Cl15 | Br1 Cl15 | P1 | 1 | 0.000781 | 2025-11-17 06:47:44 | 1,064 | 2.215873 | 1.636526 | 2.050209 | 0.579347 | 0.413684 | 0.165664 | 0.579347 | -28.859734 | 0.019812 | 0.004063 | 0.012584 | -29.107227 | 0.044377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.23978121226925, -0.0427580655534286, -0.0015826911783247], [0.0030450770608093, 9.01506743053105, -1.3333256944424339], [-0.0069406503303506, 0.0826984588024706, 9.07279225109]], "pbc": [true, true, true], "a": 7.2399... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.23978121226925, -0.042758065553428634, -0.0015826911783247007], [0.0030450770608093096, 9.01506743053105, -1.3333256944424339], [-0.006940650330350551, 0.08269845880247055, 9.07279225109]], "pbc": [true, true, true], ... | 0.012153 | 0.019812 | [
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-0.132055383795... | 6 | 6 | 0.584667 | 0.087758 | 0.482313 | 0.074285 | mattergen | mattergen_base |
mtgn_3338602_Ca10Bi6 | Ca10 Bi6 | Ca10 Bi6 | P2_1/m | 11 | 0.002211 | 2025-11-17 07:40:44 | 1,064 | 3.632596 | 3.663317 | 3.862273 | 0.030721 | 0.198957 | 0.229678 | 0.229678 | -55.120375 | 0.366129 | 0.871028 | 0.653954 | -56.118019 | 0.01692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.771176517567448, -0.0046663745971529, 0.0073439602155617], [0.0063951490341408, 8.100884163598971, 1.1265646725112952], [-0.0202697240270805, 0.1312415321238218, 14.31032124272465]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.771176517567448, -0.004666374597152893, 0.007343960215561722], [0.006395149034140768, 8.100884163598971, 1.1265646725112952], [-0.020269724027080514, 0.13124153212382175, 14.31032124272465]], "pbc": [true, true, true]... | 0.63037 | 0.871028 | [
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0.0185... | 6 | 6 | 0.185513 | 2.318462 | 0.186226 | 2.324569 | mattergen | mattergen_base |
mtgn_1290650_Ca6Sb4 | Ca6 Sb4 | Ca6 Sb4 | P4/mbm | 127 | 0.005257 | 2025-11-17 07:08:10 | 1,064 | 1.444265 | 3.83865 | 3.838866 | 2.394385 | 0.000216 | 2.394601 | 2.394601 | -36.935949 | 3.23926 | 1.17428 | 1.174136 | -38.022388 | 0.029949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.221390860198882, 0.0002523182233445, -0.0018369760625689], [-0.0005169171739112, 8.705511285020693, 0.0013149656337807], [0.0038865939865837, -0.0013660960889768, 8.705662871161843]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.221390860198882, 0.0002523182233444926, -0.0018369760625689148], [-0.0005169171739112424, 8.705511285020693, 0.0013149656337806544], [0.003886593986583743, -0.0013660960889768454, 8.705662871161843]], "pbc": [true, tr... | 1.862558 | 3.23926 | [
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0.0465... | 1 | 1 | 0.169347 | 0.482123 | 0.167624 | 0.457152 | mattergen | mattergen_base |
mtgn_3686277_Be2Br4 | Be2 Br4 | Be4 Br8 | C2/m | 12 | 0.004478 | 2025-11-17 03:08:37 | 1,064 | 1.805299 | 1.759404 | 1.771441 | 0.045895 | 0.012037 | 0.033858 | 0.045895 | -20.173562 | 0.002188 | 0.001819 | 0.001863 | -20.116974 | 0.00292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5891530154161146, -0.0076117060603648, 0.0149464232340092], [1.8263346149424455, 7.015940234196315, 1.4127061416557591], [-0.0028488621935186, 0.0436834829124426, 7.549663338959534]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5891530154161146, -0.007611706060364801, 0.014946423234009201], [1.8263346149424455, 7.015940234196315, 1.4127061416557591], [-0.002848862193518636, 0.04368348291244262, 7.549663338959534]], "pbc": [true, true, true],... | 0.001957 | 0.002188 | [
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-0.0... | 6 | 6 | -0.031701 | -0.004028 | -0.03216 | -0.004004 | mattergen | mattergen_base |
mtgn_2941230_Ca1F15 | Ca1 F15 | Ca1 F15 | P1 | 1 | 0.007335 | 2025-11-17 08:25:10 | 1,064 | 2.156127 | 2.309339 | 2.12152 | 0.153212 | 0.187819 | 0.034608 | 0.187819 | -38.184986 | 0.351974 | 0.419579 | 0.389674 | -40.446327 | 0.09769 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.991407540579199, 0.1147027646182342, 2.5970634385888105], [0.127031235407567, 6.345645595572457, 1.3823654194146175], [-0.4505713771179071, 0.0360688201436098, 6.321758446819366]], "pbc": [true, true, true], "a": 6.53... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.991964184738914, 0.11812320203972483, 2.598729354469185], [0.12821323535030665, 6.34272223275565, 1.3890391007457061], [-0.4512721675536681, 0.041457813727860296, 6.327143247758684]], "pbc": [true, true, true], "a": 6... | 0.387075 | 0.419579 | [
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-0.24726... | 6 | 6 | 0.519584 | 0.840562 | 0.545704 | 1.087925 | mattergen | mattergen_base |
mtgn_2887873_Ba3Mg9 | Ba3 Mg9 | Ba9 Mg27 | R-3m | 166 | 0.000011 | 2025-11-17 01:40:49 | 1,064 | 2.577729 | 2.591544 | 2.557347 | 0.013815 | 0.034197 | 0.020382 | 0.034197 | -20.021702 | 4.973157 | 4.984827 | 4.458253 | -20.458788 | 0.003183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.238509036863486, 0.012259138735809, 1.8073518943259168], [2.8484576272081084, 5.549965977331046, 1.8075259074017598], [0.1942035783972011, 0.1177855287003262, 11.003235848859372]], "pbc": [true, true, true], "a": 6.49... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.241650162747648, 0.012340110141376882, 1.8084512605221914], [2.849957843912309, 5.552609481679872, 1.8086282731688081], [0.19674984224695377, 0.11934726470145621, 11.001472000382135]], "pbc": [true, true, true], "a": ... | 4.805412 | 4.984827 | [
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-0.05544... | 6 | 6 | 0.583822 | 1.884175 | 0.584116 | 1.884979 | mattergen | mattergen_base |
mtgn_3630474_Ca1F13 | Ca1 F13 | Ca1 F13 | P1 | 1 | 0.007004 | 2025-11-17 08:36:45 | 1,064 | 1.664946 | 1.339036 | 1.578815 | 0.325911 | 0.239779 | 0.086131 | 0.325911 | -35.355376 | 0.065167 | 0.014712 | 0.052508 | -37.141659 | 0.054698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.705649493585617, -0.4196889513458206, 1.1489123212217747], [-0.3263139503766698, 7.364221947211207, 2.525877778242101], [-2.7130468495922386, -0.6674048834211485, 11.099847517470403]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.703370469361051, -0.42063791665068395, 1.1416310510990135], [-0.3329920354015094, 7.3493658833889555, 2.5205470010617246], [-2.738714428065073, -0.6777736352060681, 11.114434230287005]], "pbc": [true, true, true], "a"... | 0.044129 | 0.065167 | [
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-0.25185... | 1 | 1 | 0.511174 | 0.341658 | 0.504956 | 0.325876 | mattergen | mattergen_base |
mtgn_2931019_Be1Pd5 | Be1 Pd5 | Be1 Pd5 | P4/mmm | 123 | -0.000011 | 2025-11-17 03:27:49 | 1,064 | 4.048195 | 4.04817 | 4.648748 | 0.000025 | 0.600578 | 0.600553 | 0.600578 | -31.411438 | 3.478661 | 3.478732 | 5.025859 | -31.188528 | 0.003808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7877247187006717, -0.0014723356472825, -0.0005668249186528], [0.0034191056697341, 2.7877003250564405, -0.0034831697810678], [0.0013213651834728, 0.0105243005392493, 10.883201311175187]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7877247187006717, -0.0014723356472824572, -0.0005668249186527533], [0.003419105669734101, 2.7877003250564405, -0.0034831697810677985], [0.0013213651834728154, 0.010524300539249323, 10.883201311175187]], "pbc": [true, ... | 3.994418 | 5.025859 | [
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0.04251... | 6 | 6 | 0.755553 | 2.92029 | 0.754574 | 2.918269 | mattergen | mattergen_base |
mtgn_995292_Ba5Te4 | Ba5 Te4 | Ba10 Te8 | I4/m | 87 | 0.002872 | 2025-11-17 00:32:42 | 1,064 | 2.044136 | 2.560181 | 2.443996 | 0.516045 | 0.116185 | 0.39986 | 0.516045 | -35.918353 | 0.742759 | 0.375403 | 0.449796 | -36.18985 | 0.011992 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3633758285413204, 0.0006755969890134, 2.8250176097978086], [3.1831651509251655, 7.785436972520951, 1.4064378285360326], [0.0222341471353496, 0.005400167399354, 8.52796109169529]], "pbc": [true, true, true], "a": 6.962... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3633758285413204, 0.0006755969890134108, 2.8250176097978086], [3.1831651509251655, 7.785436972520951, 1.4064378285360326], [0.022234147135349557, 0.005400167399354004, 8.52796109169529]], "pbc": [true, true, true], "a... | 0.522653 | 0.742759 | [
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0.01881499... | 1 | 1 | -0.160917 | 0.238758 | -0.156388 | 0.24025 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2943490_Bi2Cl8 | Bi2 Cl8 | Bi4 Cl16 | C2/m | 12 | 0.000642 | 2025-11-17 04:46:59 | 1,064 | 1.915445 | 1.94109 | 1.876493 | 0.025645 | 0.064597 | 0.038952 | 0.064597 | -30.373047 | 0.005482 | 0.00559 | 0.005089 | -30.359646 | 0.009434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.109842775970572, -0.0102950097611988, -0.4467727901352912], [-3.595854010235431, 6.148968614019851, -0.4130195089410358], [-0.0087857765584595, -0.0149515296721377, 9.635091283032288]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.109842775970572, -0.0102950097611988, -0.4467727901352912], [-3.595854010235431, 6.148968614019851, -0.41301950894103584], [-0.00878577655845954, -0.014951529672137651, 9.635091283032288]], "pbc": [true, true, true], ... | 0.005387 | 0.00559 | [
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-0.068... | 6 | 6 | 0.144492 | -0.075423 | 0.146028 | -0.074571 | mattergen | mattergen_base |
mtgn_813891_Be4F8 | Be4 F8 | Be4 F8 | P4_32_12 | 96 | 0.000059 | 2025-11-17 03:20:09 | 1,064 | 1.326386 | 1.326424 | 1.328044 | 0.000038 | 0.00162 | 0.001658 | 0.001658 | -68.672483 | 0.000264 | 0.000264 | 0.000264 | -69.177292 | 0.000396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819514406037319, -0.0038136346717093, 0.0002153002933685], [0.0039251467778233, 4.821629567612826, 0.0034728622793379], [0.0011141989106047, -0.0021564388402095, 6.601641504949396]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819514406037319, -0.003813634671709261, 0.00021530029336847088], [0.0039251467778233014, 4.821629567612826, 0.0034728622793378594], [0.0011141989106047427, -0.0021564388402094967, 6.601641504949396]], "pbc": [true, tr... | 0.000264 | 0.000264 | [
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mtgn_3272531_Be1Cl9 | Be1 Cl9 | Be1 Cl9 | P1 | 1 | 0.006829 | 2025-11-17 04:19:47 | 1,064 | 1.494551 | 1.45606 | 1.608871 | 0.038491 | 0.152811 | 0.11432 | 0.152811 | -23.47901 | 0.053695 | 0.048075 | 0.115174 | -23.872883 | 0.035674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.265659533000435, 0.0086032826005129, 0.9419524081667117], [0.66139800570843, 6.26185612439772, 1.1274576975882458], [0.1987519747324493, 0.1230189029843972, 10.573032175520577]], "pbc": [true, true, true], "a": 6.3360... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.265659533000435, 0.008603282600512898, 0.9419524081667117], [0.66139800570843, 6.26185612439772, 1.1274576975882458], [0.19875197473244927, 0.1230189029843972, 10.573032175520577]], "pbc": [true, true, true], "a": 6.3... | 0.072315 | 0.115174 | [
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-0.0915... | 6 | 6 | 0.279588 | 0.045895 | 0.275317 | 0.043938 | mattergen | mattergen_base |
mtgn_584356_Ba1Te2 | Ba1 Te2 | Ba2 Te4 | Immm | 71 | 0.009137 | 2025-11-17 02:42:07 | 1,064 | 2.112038 | 2.21855 | 2.162301 | 0.106512 | 0.05625 | 0.050262 | 0.106512 | -11.584453 | 0.16735 | 0.102792 | 0.136544 | -11.620991 | 0.030145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.252976176857457, 0.0761228848137501, -1.9242191034403535], [-2.707987972361435, 4.606629134366589, -1.6122050440036306], [-0.1509188157116109, -0.0817780342942719, 5.548634101822008]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.252976176857457, 0.07612288481375007, -1.9242191034403535], [-2.707987972361435, 4.606629134366589, -1.6122050440036306], [-0.15091881571161087, -0.08177803429427188, 5.548634101822008]], "pbc": [true, true, true], "a... | 0.135562 | 0.16735 | [
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0.060393983... | 1 | 1 | 0.312878 | 0.448509 | 0.290844 | 0.396422 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_816210_C2O4 | C2 O4 | C2 O4 | P2_1/c | 14 | 0.002367 | 2025-11-17 06:42:12 | 1,064 | 1.489799 | 1.514596 | 1.451 | 0.024797 | 0.063596 | 0.038799 | 0.063596 | -46.06476 | 0.000906 | 0.00099 | 0.000793 | -46.032185 | 0.008888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.623046953705349, -0.0114030487716106, 0.6646646590697253], [-0.0168935163983563, 4.249936852919497, -0.0107137365881303], [0.165265920634658, 0.0116620842100725, 7.002812307407455]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.623046953705349, -0.011403048771610616, 0.6646646590697253], [-0.016893516398356293, 4.249936852919497, -0.010713736588130318], [0.16526592063465803, 0.011662084210072452, 7.002812307407455]], "pbc": [true, true, true... | 0.000896 | 0.00099 | [
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-0.09333... | 6 | 6 | 0.273917 | -0.018842 | 0.273662 | -0.018708 | mattergen | dft_band_gap |
mtgn_3535833_Ca2O2 | Ca2 O2 | Ca2 O2 | P6_3/mmc | 194 | null | 2025-11-17 08:11:23 | 1,064 | 2.009654 | 2.009878 | 2.038239 | 0.000224 | 0.028361 | 0.028584 | 0.028584 | -25.084169 | 0.00321 | 0.003209 | 0.004121 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.348552293992656, -0.0002513803516012, 0.0001956030565973], [-1.67415264294451, 2.8999699443639413, -0.0014219650267152], [-0.0002797063508247, 0.0021647609337915, 5.860753251927491]], "pbc": [true, true, true], "a": 3... | null | 0.003513 | 0.004121 | null | [
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0.015185... | null | 0 | null | null | 0.030441 | 0.01425 | mattergen | mattergen_base |
mtgn_3254929_Ca8N4 | Ca8 N4 | Ca32 N16 | Fd-3m | 227 | 0.001429 | 2025-11-17 06:47:46 | 1,064 | 1.264017 | 1.282747 | 1.187405 | 0.01873 | 0.095342 | 0.076612 | 0.095342 | -57.730894 | 2.278846 | 2.279483 | 2.275045 | -58.145901 | 0.001273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.350312302092337, -0.0025502547414798, 3.6801920147592915], [2.113848519112452, 5.990614041499726, 3.679226199507693], [-0.0107306243914294, -0.0029583178431776, 7.341142195271105]], "pbc": [true, true, true], "a": 7.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.350312302092337, -0.00255025474147982, 3.6801920147592915], [2.113848519112452, 5.990614041499726, 3.679226199507693], [-0.010730624391429409, -0.0029583178431775627, 7.341142195271105]], "pbc": [true, true, true], "a... | 2.277791 | 2.279483 | [
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0.0... | 6 | 6 | 0.48168 | 2.860293 | 0.483799 | 2.856183 | mattergen | mattergen_base |
mtgn_3318903_C2F10 | C2 F10 | C2 F10 | P-1 | 2 | 0.000652 | 2025-11-17 06:31:47 | 1,064 | 1.351407 | 1.322233 | 1.316169 | 0.029174 | 0.006064 | 0.035238 | 0.035238 | -54.717679 | 0.000444 | 0.00034 | 0.000304 | -55.55854 | 0.007101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9568126796902146, 0.0746724269077958, -0.320188100855226], [-2.8437655936907777, 4.074677356740144, -0.27696954777822], [0.0267964816346719, -0.0363576166062745, 9.151865591371843]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9568126796902146, 0.07467242690779584, -0.320188100855226], [-2.8437655936907777, 4.074677356740144, -0.27696954777821997], [0.02679648163467187, -0.03635761660627446, 9.151865591371843]], "pbc": [true, true, true], "... | 0.000363 | 0.000444 | [
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-0.1776841... | 6 | 6 | 0.166204 | 0.126386 | 0.16587 | 0.126406 | mattergen | mattergen_base |
mtgn_679982_Be1F13 | Be1 F13 | Be1 F13 | P1 | 1 | 0.007203 | 2025-11-17 04:16:27 | 1,064 | 1.230425 | 1.279927 | 1.58831 | 0.049502 | 0.308383 | 0.357885 | 0.357885 | -35.176524 | 0.051446 | 0.077543 | 0.093433 | -36.838367 | 0.057964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.240931709154497, -0.6343742051420507, 2.271834395436276], [-0.978464923074181, 6.633580881259546, 0.1218848630530076], [0.771528628561967, -0.1565524142786566, 5.209492625892424]], "pbc": [true, true, true], "a": 9.53... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.240931709154497, -0.6343742051420507, 2.271834395436276], [-0.978464923074181, 6.633580881259546, 0.12188486305300762], [0.771528628561967, -0.1565524142786566, 5.209492625892424]], "pbc": [true, true, true], "a": 9.5... | 0.074141 | 0.093433 | [
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-0.2443322685... | 1 | 1 | 0.519745 | 0.565895 | 0.516188 | 0.546689 | mattergen | mattergen_base |
mtgn_3160644_Ba6Tl2 | Ba6 Tl2 | Ba12 Tl4 | Cmcm | 63 | -0.000363 | 2025-11-17 00:02:21 | 1,064 | 2.910309 | 3.469032 | 3.379284 | 0.558723 | 0.089749 | 0.468974 | 0.558723 | -17.210012 | 3.59704 | 3.055304 | 3.337882 | -17.965284 | 0.035789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.813980782134223, 0.003453832027194, 0.0004704415898903], [-2.4108701561492443, 7.110141994093021, -0.0144760076705508], [-0.001130462567508, 0.0232636035043027, 11.803494449167982]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.813980782134223, 0.0034538320271939845, 0.0004704415898903062], [-2.4108701561492443, 7.110141994093021, -0.014476007670550845], [-0.0011304625675079855, 0.023263603504302705, 11.803494449167982]], "pbc": [true, true,... | 3.330076 | 3.59704 | [
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-0.0823... | 6 | 6 | 0.697208 | 4.712715 | 0.697841 | 4.704817 | mattergen | mattergen_base |
mtgn_983851_Bi3Sb9 | Bi3 Sb9 | Bi6 Sb18 | Cm | 8 | 0.002423 | 2025-11-17 05:36:22 | 1,064 | 7.450852 | 6.037166 | 6.388274 | 1.413686 | 0.351107 | 1.062578 | 1.413686 | -48.103804 | 4.134561 | 3.393844 | 5.506073 | -48.23027 | 0.014876 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.418378601784388, 0.0173364467901613, -0.0050414731302789], [-2.247717472758763, 8.963297731764811, -2.7218720907599527], [0.0125633636502482, 0.0789881508534422, 10.439305938502217]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.418378601784388, 0.017336446790161317, -0.005041473130278929], [-2.247717472758763, 8.963297731764811, -2.7218720907599527], [0.012563363650248198, 0.07898815085344217, 10.439305938502217]], "pbc": [true, true, true],... | 4.344826 | 5.506073 | [
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0.0276707424... | 1 | 1 | 1.055762 | 5.289509 | 1.052748 | 5.296994 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3590614_Ba2N4 | Ba2 N4 | Ba4 N8 | Cmcm | 63 | 0.005697 | 2025-11-17 01:39:54 | 1,064 | 1.992507 | 1.429851 | 1.843715 | 0.562655 | 0.413864 | 0.148792 | 0.562655 | -39.811434 | 2.099115 | 2.70682 | 0.520851 | -39.816231 | 0.012384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098912664711293, 0.0015863558505089, 0.0022908873393554], [-2.0526464370515707, 3.8875961274960273, -0.0044501146447517], [-0.0040307361191609, 0.0076064334245335, 7.181753412209006]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098912664711293, 0.0015863558505088717, 0.0022908873393553716], [-2.0526464370515707, 3.8875961274960273, -0.004450114644751665], [-0.004030736119160948, 0.007606433424533498, 7.181753412209006]], "pbc": [true, true, ... | 1.775595 | 2.70682 | [
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0.098885... | 6 | 6 | 0.288895 | 1.27581 | 0.278479 | 1.221168 | mattergen | mattergen_base |
mtgn_2850882_Ca6Ag4 | Ca6 Ag4 | Ca6 Ag4 | P4/mbm | 127 | 0.000026 | 2025-11-17 07:01:39 | 1,064 | 2.287564 | 2.127658 | 2.12673 | 0.159907 | 0.000928 | 0.160834 | 0.160834 | -25.433377 | 4.236821 | 4.636154 | 4.635826 | -26.201468 | 0.00091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.272586495954758, 0.0050844604479424, -0.0046540368819312], [-0.0099627208904497, 8.326247944994261, -0.0141354621485467], [0.0089096119660575, 0.0158615347189235, 8.326668306083155]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.272586495954758, 0.005084460447942416, -0.004654036881931203], [-0.009962720890449746, 8.326247944994261, -0.01413546214854674], [0.008909611966057468, 0.015861534718923494, 8.326668306083155]], "pbc": [true, true, tr... | 4.502934 | 4.636154 | [
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-0.02... | 6 | 6 | 0.877157 | 3.757506 | 0.87709 | 3.757755 | mattergen | mattergen_base |
mtgn_982024_Ca2Se2 | Ca2 Se2 | Ca2 Se2 | P6_3/mmc | 194 | null | 2025-11-17 08:37:04 | 1,064 | 2.177487 | 2.177877 | 2.331867 | 0.00039 | 0.15399 | 0.15438 | 0.15438 | -18.502914 | 0.007026 | 0.007025 | 0.010142 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.023178057122454, 0.0031721660799894, -0.0008587074971138], [-2.516999828016613, 4.3473192698418055, 0.0014766008684782], [0.0007279461955767, -0.0010095510103417, 5.90109074110335]], "pbc": [true, true, true], "a": 5.... | null | 0.008065 | 0.010142 | null | [
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0.058... | null | 1 | null | null | 0.066215 | 0.060886 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3455102_Bi2I6 | Bi2 I6 | Bi4 I12 | C2/c | 15 | 0.003974 | 2025-11-17 04:53:12 | 1,064 | 2.609434 | 2.613355 | 2.811387 | 0.003921 | 0.198032 | 0.201953 | 0.201953 | -20.248603 | 0.027286 | 0.020548 | 0.028207 | -20.395887 | 0.005275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.670894795809017, 0.0067311930336257, -0.0098200546169417], [3.332693326329222, 6.948333493950967, 2.207021144397566], [0.0120275566006348, -0.0036649073685254, 8.810534060830687]], "pbc": [true, true, true], "a": 6.67... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.670894795809017, 0.006731193033625655, -0.009820054616941713], [3.332693326329222, 6.948333493950967, 2.207021144397566], [0.012027556600634821, -0.0036649073685254135, 8.810534060830687]], "pbc": [true, true, true], ... | 0.025347 | 0.028207 | [
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0.065421445... | 1 | 1 | 0.179322 | -0.077257 | 0.178684 | -0.077723 | mattergen | mattergen_base |
mtgn_2851862_Br3Cl1 | Br3 Cl1 | Br6 Cl2 | Imm2 | 44 | 0.0003 | 2025-11-17 05:30:49 | 1,064 | 2.143247 | 2.251009 | 2.186493 | 0.107761 | 0.064515 | 0.043246 | 0.107761 | -6.925156 | 0.014464 | 0.020968 | 0.018774 | -7.010814 | 0.003955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.106139439951789, 0.0617659723635801, 2.177490932965898], [2.6775402586073387, 5.9822182589293, 0.4858237660854244], [0.1361324100856252, -0.3275292003782145, 6.609285915429315]], "pbc": [true, true, true], "a": 5.5513... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.106139439951789, 0.0617659723635801, 2.177490932965898], [2.6775402586073387, 5.9822182589293, 0.4858237660854244], [0.13613241008562518, -0.32752920037821454, 6.609285915429315]], "pbc": [true, true, true], "a": 5.55... | 0.018069 | 0.020968 | [
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-0.020... | 6 | 6 | 1.057816 | -0.000109 | 1.049526 | -0.002202 | mattergen | mattergen_base |
mtgn_2941412_Ba4O8 | Ba4 O8 | Ba2 O4 | Immm | 71 | 0.001883 | 2025-11-17 01:49:15 | 1,064 | 1.994448 | 1.865774 | 1.891202 | 0.128674 | 0.025428 | 0.103246 | 0.128674 | -69.025041 | 0.004813 | 0.00343 | 0.006768 | -69.388283 | 0.00049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.495608058298848, 0.001705242589511, -1.4550091482694902], [-0.6982525115256031, 6.609271284935751, -2.170354285874993], [-0.0044861277640229, -0.0240173538199734, 7.688312712826472]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.495608058298848, 0.0017052425895110307, -1.4550091482694902], [-0.6982525115256031, 6.609271284935751, -2.170354285874993], [-0.004486127764022922, -0.024017353819973414, 7.688312712826472]], "pbc": [true, true, true]... | 0.005004 | 0.006768 | [
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-0.084... | 6 | 6 | 0.058667 | 0.013251 | 0.05801 | 0.012595 | mattergen | mattergen_base |
mtgn_3473134_Br1Cl14 | Br1 Cl14 | Br1 Cl14 | P-1 | 2 | -0.000707 | 2025-11-17 06:02:25 | 1,064 | 2.116539 | 1.639151 | 1.798285 | 0.477388 | 0.159134 | 0.318254 | 0.477388 | -26.964589 | 0.047294 | 0.042614 | 0.049297 | -27.633652 | 0.019686 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.08307963464307, -0.2211513130016319, 1.978859644610796], [2.4247073072152814, 8.160786633981685, 2.166428636155391], [-0.1298214240093385, -0.3396538109517332, 7.044812612325074]], "pbc": [true, true, true], "a": 9.29... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.08307963464307, -0.22115131300163188, 1.978859644610796], [2.4247073072152814, 8.160786633981685, 2.166428636155391], [-0.12982142400933852, -0.3396538109517332, 7.044812612325074]], "pbc": [true, true, true], "a": 9.... | 0.046402 | 0.049297 | [
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-0.112336... | 6 | 6 | 0.537553 | 0.069438 | 0.508656 | 0.072532 | mattergen | mattergen_base |
mtgn_3545399_Ba2Hg8 | Ba2 Hg8 | Ba2 Hg8 | P-1 | 2 | -0.000442 | 2025-11-17 01:47:24 | 1,064 | 3.896465 | 2.810228 | 3.57623 | 1.086237 | 0.766003 | 0.320234 | 1.086237 | -8.945506 | 3.103133 | 3.095817 | 3.310245 | -9.868206 | 0.037749 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.198842019898805, 0.3426003744148187, 1.774774118730486], [2.130863162313547, 6.013751606242775, -0.1038915224823204], [-0.2742110031262288, 0.0913171286564849, 9.80567769107503]], "pbc": [true, true, true], "a": 5.504... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.198166565726248, 0.3423174378948261, 1.774534437893685], [2.130482220985051, 6.012984296731785, -0.10438317673735367], [-0.27438900166165336, 0.09057441335257024, 9.80510803423732]], "pbc": [true, true, true], "a": 5.... | 3.169732 | 3.310245 | [
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0.0081213590... | [
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0.00805545... | 6 | 6 | 1.200404 | 1.314896 | 1.208767 | 1.311967 | mattergen | mattergen_base |
mtgn_3254306_Ba4Zn2 | Ba4 Zn2 | Ba8 Zn4 | C2/m | 12 | -0.001131 | 2025-11-16 23:02:05 | 1,064 | 2.505745 | 3.361344 | 2.91596 | 0.855599 | 0.445384 | 0.410215 | 0.855599 | -10.428385 | 4.634809 | 3.687483 | 4.009554 | -10.954449 | 0.017599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536017045337797, -0.005688792571951, -1.27565432842392], [-0.3282288252202529, 6.99629069243893, -1.2052869080667055], [0.0532581909176533, -0.219852403310607, 8.88716288021668]], "pbc": [true, true, true], "a": 4.711... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536017045337797, -0.005688792571950952, -1.27565432842392], [-0.32822882522025293, 6.99629069243893, -1.2052869080667055], [0.053258190917653325, -0.21985240331060696, 8.88716288021668]], "pbc": [true, true, true], "a... | 4.110616 | 4.634809 | [
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-0.08950578... | 6 | 6 | 0.767596 | 3.845819 | 0.778626 | 3.825934 | mattergen | mattergen_base |
mtgn_758980_Ba2S2 | Ba2 S2 | Ba2 S2 | P6_3/mmc | 194 | 0.015502 | 2025-11-17 02:01:22 | 1,064 | 2.318548 | 2.318203 | 2.479206 | 0.000345 | 0.161003 | 0.160658 | 0.161003 | -20.138091 | 0.008087 | 0.008067 | 0.016195 | -20.152908 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.457085302256692, 0.0002294970946995, 0.0007243503585836], [-2.227799050342143, 3.8601071119356685, -0.0003277582720944], [-0.0009825307354022, -6.48842369303e-05, 7.7316208160859325]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.457085302256692, 0.0002294970946994518, 0.000724350358583576], [-2.227799050342143, 3.8601071119356685, -0.0003277582720943979], [-0.0009825307354022472, -6.488423693032076e-05, 7.7316208160859325]], "pbc": [true, tru... | 0.010783 | 0.016195 | [
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0.0... | 6 | 6 | 0.091916 | 0.051004 | 0.091916 | 0.051004 | mattergen | mattergen_base |
mtgn_3616270_Ba6H8 | Ba6 H8 | Ba18 H24 | R-3 | 148 | 0.003046 | 2025-11-16 23:04:47 | 1,064 | 2.336944 | 2.291974 | 2.753935 | 0.04497 | 0.461961 | 0.416991 | 0.461961 | -43.977538 | 0.966027 | 0.74414 | 1.571515 | -43.799229 | 0.017164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.870485521050223, -0.0035603959545463, 3.3603101291264985], [2.6100545987265598, 6.349402074532162, 3.3584581450176105], [0.0346860190616909, 0.0286032219357998, 8.602013676905033]], "pbc": [true, true, true], "a": 7.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.870485521050223, -0.0035603959545463383, 3.3603101291264985], [2.6100545987265598, 6.349402074532162, 3.3584581450176105], [0.03468601906169086, 0.028603221935799762, 8.602013676905033]], "pbc": [true, true, true], "a... | 1.093894 | 1.571515 | [
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-0.066998... | 6 | 6 | 0.613955 | 2.06628 | 0.61099 | 2.084141 | mattergen | mattergen_base |
mtgn_3444238_Ba2Br8 | Ba2 Br8 | Ba2 Br8 | P2_1/m | 11 | 0.002494 | 2025-11-17 00:52:24 | 1,064 | 1.693165 | 3.742438 | 1.764459 | 2.049273 | 1.977979 | 0.071294 | 2.049273 | -30.029568 | 0.002717 | 0.125066 | 0.010797 | -30.210373 | 0.017433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.865210122959925, 0.0007739732920424, -0.0021342363226666], [0.0005853293417338, 8.477223606110329, 1.3885178065620976], [0.0117906602424086, 1.8396851211820404, 11.76631410639539]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.865210122959925, 0.0007739732920423881, -0.002134236322666557], [0.000585329341733827, 8.477223606110329, 1.3885178065620976], [0.011790660242408553, 1.8396851211820404, 11.76631410639539]], "pbc": [true, true, true],... | 0.046193 | 0.125066 | [
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0.01540... | 6 | 6 | 0.304723 | -0.003171 | 0.309525 | -0.003341 | mattergen | mattergen_base |
mtgn_3269084_Ba2O2 | Ba2 O2 | Ba2 O2 | P3m1 | 156 | 0.019796 | 2025-11-17 01:44:29 | 1,064 | 2.119702 | 2.119938 | 2.058039 | 0.000236 | 0.061899 | 0.061663 | 0.061899 | -23.367611 | 0.005968 | 0.005967 | 0.004932 | -23.400408 | 0.001174 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122195705656659, 0.0013639399854053, -0.0028785470732818], [-2.058777512515847, 3.571271602586232, -0.0014471077553743], [0.0057982520693012, 0.0084595945279879, 6.7645000066599055]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122195705656659, 0.0013639399854053472, -0.0028785470732818393], [-2.058777512515847, 3.571271602586232, -0.001447107755374276], [0.0057982520693011606, 0.008459594527987875, 6.7645000066599055]], "pbc": [true, true, ... | 0.005622 | 0.005968 | [
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-0... | 0 | 0 | 0.018346 | -0.101066 | 0.018385 | -0.100988 | mattergen | mattergen_base |
mtgn_3273531_Ba6As10 | Ba6 As10 | Ba12 As20 | Cm | 8 | 0.000271 | 2025-11-16 23:30:52 | 1,064 | 2.879645 | 3.717803 | 4.485092 | 0.838158 | 0.767289 | 1.605447 | 1.605447 | -71.566949 | 0.746828 | 1.372719 | 1.541897 | -71.915459 | 0.067003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4957674192673185, -0.0030966222370507, -0.8441839804875155], [-0.6066675875767138, 8.604102790772712, -3.2648188225811436], [0.1181123991753345, 0.0900260065022802, 13.012055316655681]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4957674192673185, -0.0030966222370506827, -0.8441839804875155], [-0.6066675875767138, 8.604102790772712, -3.2648188225811436], [0.11811239917533446, 0.09002600650228015, 13.012055316655681]], "pbc": [true, true, true]... | 1.220482 | 1.541897 | [
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0.06981409329... | 1 | 1 | 0.209091 | 1.808412 | 0.20219 | 1.75863 | mattergen | mattergen_base |
mtgn_606914_Ba3Pt1 | Ba3 Pt1 | Ba6 Pt2 | Immm | 71 | -0.000444 | 2025-11-16 23:16:16 | 1,064 | 3.40049 | 3.442727 | 3.203262 | 0.042236 | 0.239465 | 0.197229 | 0.239465 | -13.785336 | 2.595214 | 2.636791 | 2.930919 | -13.733727 | 0.00543 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455742186911495, 0.0003991453594861, -1.3719782583145956], [-0.7786620914308816, 5.812860850583212, -2.5290137638896324], [0.0046873985369736, -0.0604305374828359, 7.934092141050473]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455742186911495, 0.00039914535948605654, -1.3719782583145956], [-0.7786620914308816, 5.812860850583212, -2.5290137638896324], [0.004687398536973612, -0.0604305374828359, 7.934092141050473]], "pbc": [true, true, true],... | 2.720975 | 2.930919 | [
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-0.059213... | 6 | 6 | 0.604055 | 4.807579 | 0.604659 | 4.802618 | mattergen | mattergen_base |
mtgn_3050967_Bi4O6 | Bi4 O6 | Bi4 O6 | P2/c | 13 | 0.001001 | 2025-11-17 03:41:13 | 1,064 | 2.554548 | 2.70514 | 2.747835 | 0.150591 | 0.042695 | 0.193287 | 0.193287 | -57.277721 | 0.010765 | 0.013419 | 0.014011 | -57.327328 | 0.003935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.814192782014156, 0.0042140382910203, -0.0250263907505717], [-0.2767800026327907, 6.169947438201632, -0.0066491749831852], [0.0151778652295795, 0.0014105077414361, 5.8509113611713195]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.814192782014156, 0.004214038291020265, -0.02502639075057169], [-0.27678000263279073, 6.169947438201632, -0.006649174983185248], [0.01517786522957952, 0.001410507741436133, 5.8509113611713195]], "pbc": [true, true, tru... | 0.012732 | 0.014011 | [
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0.002872... | 0 | 0 | 0.089848 | 0.005925 | 0.089807 | 0.005647 | mattergen | mattergen_base |
mtgn_1050346_Bi3Sb5 | Bi3 Sb5 | Bi3 Sb5 | Pm | 6 | 0.002201 | 2025-11-17 04:01:42 | 1,064 | 3.725358 | 6.777846 | 7.170573 | 3.052488 | 0.392728 | 3.445215 | 3.445215 | -32.183895 | 9.379877 | 6.067717 | 5.816599 | -32.014641 | 0.004739 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.318363455090331, -0.0033681469148269, -0.0141467232013209], [0.0004930507423068, 6.479544225377662, 0.2908137708109695], [0.000128802127054, 0.0722112914837219, 6.527007493805527]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.318363455090331, -0.003368146914826875, -0.014146723201320932], [0.0004930507423068213, 6.479544225377662, 0.29081377081096954], [0.00012880212705395337, 0.07221129148372185, 6.527007493805527]], "pbc": [true, true, t... | 7.088064 | 9.379877 | [
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0.0289225927... | 1 | 1 | 0.895678 | 5.082936 | 0.884997 | 5.041906 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3568543_Ba4Se4 | Ba4 Se4 | Ba4 Se4 | P6_3/mmc | 194 | 0.005184 | 2025-11-17 02:22:04 | 1,064 | 2.442434 | 2.443069 | 2.459197 | 0.000635 | 0.016128 | 0.016763 | 0.016763 | -37.626043 | 0.013573 | 0.013569 | 0.01224 | -37.687424 | 0.001251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.671378140960901, -0.0017447299458573, 0.0008003946055868], [-2.3337515655207994, 4.0488939539567586, 0.000367055877559], [-0.0025418903179034, -0.0025126845190917, 15.950659325967925]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.671378140960901, -0.0017447299458573273, 0.0008003946055867727], [-2.3337515655207994, 4.0488939539567586, 0.0003670558775589582], [-0.002541890317903448, -0.0025126845190917074, 15.950659325967925]], "pbc": [true, tr... | 0.013127 | 0.013573 | [
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0.0... | 1 | 1 | 0.107615 | 0.127852 | 0.107633 | 0.127827 | mattergen | mattergen_base |
mtgn_3405938_Ba2Cd12 | Ba2 Cd12 | Ba2 Cd12 | P4_2/mnm | 136 | -0.000312 | 2025-11-17 01:09:12 | 1,064 | 6.606806 | 3.990212 | 3.993914 | 2.616594 | 0.003702 | 2.612892 | 2.616594 | -15.465469 | 5.931398 | 4.703647 | 4.698899 | -17.829523 | 0.01006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.81545272203594, -0.0010675076423303, 0.0016541350102164], [0.0030584672323577, 8.888245701733453, 0.0058924456580093], [-0.0028916567548803, -0.0091247050685649, 8.890083379092717]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.81545272203594, -0.001067507642330258, 0.001654135010216412], [0.0030584672323576674, 8.888245701733453, 0.005892445658009286], [-0.0028916567548802887, -0.009124705068564857, 8.890083379092717]], "pbc": [true, true, ... | 5.111315 | 5.931398 | [
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-0.... | 6 | 6 | 1.196835 | 1.993334 | 1.199879 | 1.993127 | mattergen | mattergen_base |
mtgn_986342_Bi2Te6 | Bi2 Te6 | Bi4 Te12 | Cmcm | 63 | 0.003753 | 2025-11-17 05:38:39 | 1,064 | 5.595782 | 4.116016 | 6.9581 | 1.479765 | 2.842084 | 1.362319 | 2.842084 | -27.334636 | 7.881946 | 3.724888 | 7.57949 | -27.348022 | 0.013446 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.529164667097173, -0.0004500556899031, -0.00549320904185], [-0.0018028166288735, 6.07635644394389, -1.8953210281280737], [0.0052399728105631, -0.2156933847830447, 10.000699888207626]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.525332372285028, -0.00041242118817503784, -0.005481596430157344], [-0.0017554868460999747, 6.078240519731185, -1.895332588576672], [0.005266987042014501, -0.21387156087804507, 10.006815870568989]], "pbc": [true, true,... | 6.395441 | 7.881946 | [
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0.09868419... | 1 | 1 | 1.476379 | 1.481183 | 1.460357 | 1.491293 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_646772_Be4Ir2 | Be4 Ir2 | Be16 Ir8 | Fddd | 70 | -0.001526 | 2025-11-17 02:46:21 | 1,064 | 4.080133 | 3.73159 | 3.967215 | 0.348544 | 0.235626 | 0.112918 | 0.348544 | -35.665677 | 2.124685 | 2.546421 | 2.388451 | -36.130653 | 0.006921 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.039427406065032, -0.0029342530560474, -0.984059141397271], [-2.348417810747527, 3.2875945768949517, -0.9904047413229747], [0.0315066892002844, 0.0645080068552963, 4.578033165719967]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.039427406065032, -0.0029342530560473533, -0.984059141397271], [-2.348417810747527, 3.2875945768949517, -0.9904047413229747], [0.03150668920028441, 0.06450800685529626, 4.578033165719967]], "pbc": [true, true, true], "... | 2.353186 | 2.546421 | [
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mtgn_3047651_Br2N2 | Br2 N2 | Br2 N2 | P1 | 1 | null | 2025-11-17 06:37:48 | 1,064 | 1.037181 | 0.637208 | 0.520614 | 0.399973 | 0.116594 | 0.516567 | 0.516567 | -19.882923 | 0.133583 | 3.448715 | 0.575186 | -19.992332 | 0.018738 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2921093629882225, -0.3623335720637838, -0.6219759422985128], [-4.112931730655898, 4.854503379037426, -1.0447430267835367], [-0.2103798703991046, -0.1475387067705853, 7.795548633722896]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2921093629882225, -0.3623335720637838, -0.6219759422985128], [-4.112931730655898, 4.854503379037426, -1.0447430267835367], [-0.21037987039910455, -0.14753870677058528, 7.795548633722896]], "pbc": [true, true, true], "... | 1.385828 | 3.448715 | [
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0.02160933... | 6 | 6 | 0.604885 | 0.027385 | 0.495214 | 0.023143 | mattergen | mattergen_base |
mtgn_813226_Ca2F4 | Ca2 F4 | Ca4 F8 | I4_1/amd | 141 | 0.010043 | 2025-11-17 07:58:27 | 1,064 | 1.414178 | 1.414567 | 1.420493 | 0.000389 | 0.005926 | 0.006315 | 0.006315 | -34.349902 | 0.00053 | 0.00053 | 0.000528 | -34.759674 | 0.003217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149695039395128, -0.0011325009417247, 1.4495897599275762], [-0.5003011276662471, 4.120983961798481, 1.4458235786095297], [0.0160386780889107, 0.0239598153530336, 6.597827804987181]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149695039395128, -0.0011325009417247041, 1.4495897599275762], [-0.5003011276662471, 4.120983961798481, 1.4458235786095297], [0.016038678088910657, 0.02395981535303359, 6.597827804987181]], "pbc": [true, true, true], "... | 0.00053 | 0.00053 | [
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-0... | 4 | 4 | 0.006748 | 0.011766 | 0.006143 | 0.01159 | mattergen | dft_band_gap |
mtgn_3071140_Ba2Hg4 | Ba2 Hg4 | Ba4 Hg8 | Imma | 74 | -0.000559 | 2025-11-16 22:20:21 | 1,064 | 3.499478 | 2.854862 | 3.087925 | 0.644616 | 0.233063 | 0.411554 | 0.644616 | -7.572463 | 3.800967 | 3.249544 | 3.28656 | -7.971194 | 0.053859 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.832847230896116, 0.0006047640260155, 2.078421348323981], [2.583882833233391, 6.155599418498462, 0.646608056091994], [-0.0199155071225681, -0.0829542971735056, 6.704968358780661]], "pbc": [true, true, true], "a": 5.260... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.832847230896116, 0.0006047640260155386, 2.078421348323981], [2.583882833233391, 6.155599418498462, 0.646608056091994], [-0.019915507122568118, -0.08295429717350555, 6.704968358780661]], "pbc": [true, true, true], "a":... | 3.44569 | 3.800967 | [
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0.00358626... | 6 | 6 | 0.984333 | 1.6275 | 1.000062 | 1.637315 | mattergen | mattergen_base |
mtgn_986213_Bi4O8 | Bi4 O8 | Bi8 O16 | C2/c | 15 | 0.002385 | 2025-11-17 05:04:08 | 1,064 | 2.932135 | 3.531627 | 3.041341 | 0.599492 | 0.490286 | 0.109206 | 0.599492 | -67.177568 | 0.146003 | 0.196184 | 0.30766 | -67.21756 | 0.007508 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.116425228378473, 0.0407343589960582, -0.0223981781834148], [2.5017056619699147, 6.2163545023027735, -1.1935740593961879], [0.0214295118901216, 0.0520917342806673, 5.984670766311191]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.116425228378473, 0.04073435899605816, -0.02239817818341478], [2.5017056619699147, 6.2163545023027735, -1.1935740593961879], [0.021429511890121607, 0.052091734280667316, 5.984670766311191]], "pbc": [true, true, true], ... | 0.216616 | 0.30766 | [
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-0.044... | 0 | 0 | 0.340033 | 0.813686 | 0.338941 | 0.806767 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3338765_Be1Au3 | Be1 Au3 | Be1 Au3 | P4/mmm | 123 | -0.000851 | 2025-11-17 03:05:28 | 1,064 | 1.603827 | 1.604666 | 3.297419 | 0.000839 | 1.692753 | 1.693592 | 1.693592 | -13.843782 | 4.825895 | 4.825366 | 1.762803 | -13.930965 | 0.005628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9171946421992687, 0.0006425580875235, -0.0001554351605019], [-0.0005195368124297, 2.9173070364065783, -0.0003083402869042], [0.000820450464023, 0.0020015380401808, 7.3247472437630305]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9171946421992687, 0.0006425580875235294, -0.0001554351605019307], [-0.0005195368124296946, 2.9173070364065783, -0.00030834028690422666], [0.00082045046402296, 0.002001538040180776, 7.3247472437630305]], "pbc": [true, ... | 3.804688 | 4.825895 | [
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0.01220749180... | 6 | 6 | 0.313131 | 0.71628 | 0.303102 | 0.700096 | mattergen | mattergen_base |
mtgn_815709_C2Cl8 | C2 Cl8 | C2 Cl8 | I-42m | 121 | -0.000149 | 2025-11-17 11:29:37 | 1,064 | 1.607421 | 1.606923 | 1.603809 | 0.000498 | 0.003115 | 0.003612 | 0.003612 | -34.724276 | 0.0014 | 0.0014 | 0.001372 | -34.739441 | 0.00121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.425941416494578, -0.2435591105720844, -0.0024177927486307], [-0.7588419336517536, 6.389175919445867, -0.0050584029030247], [0.0057922881101465, 0.009606087406499, 8.410601463933073]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.425941416494578, -0.2435591105720844, -0.002417792748630721], [-0.7588419336517536, 6.389175919445867, -0.005058402903024729], [0.005792288110146477, 0.00960608740649901, 8.410601463933073]], "pbc": [true, true, true]... | 0.001391 | 0.0014 | [
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mtgn_3648678_Ce2Be17 | Ce2 Be17 | Ce6 Be51 | R-3m | 166 | null | 2025-11-17 12:13:17 | 1,064 | 5.675293 | 5.626135 | 5.742848 | 0.049158 | 0.116713 | 0.067555 | 0.116713 | -77.055655 | 4.125197 | 4.080306 | 4.19191 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.847846747785314, -0.0050934086182401, 0.7412566220569768], [0.6525418653298715, 5.810202482689428, 0.7440728213023062], [-0.0055487553008358, -0.0073373526131856, 5.894131156396736]], "pbc": [true, true, true], "a": 5... | null | 4.132471 | 4.19191 | null | [
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-0.15187284... | null | 6 | null | null | 0.259893 | 1.597943 | mattergen | mattergen_base |
mtgn_985615_Cd1Te3 | Cd1 Te3 | Cd1 Te3 | P4/mmm | 123 | 0.027234 | 2025-11-17 11:43:33 | 1,064 | 2.282736 | 2.183827 | 3.392767 | 0.098909 | 1.20894 | 1.110031 | 1.20894 | -10.741818 | 2.084823 | 2.213888 | 0.448852 | -10.668555 | 0.000161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.443633382160037, -0.0002974932599662, 0.0012743662740526], [0.0004500440787694, 4.4468665797609805, 0.0007902745964942], [-0.0006405009290658, -0.0003756362533637, 6.3256159309536715]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.443633382160037, -0.0002974932599661745, 0.0012743662740525535], [0.00045004407876942325, 4.4468665797609805, 0.0007902745964941857], [-0.0006405009290658243, -0.00037563625336367454, 6.3256159309536715]], "pbc": [tru... | 1.582521 | 2.213888 | [
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0.0686033111560... | 1 | 1 | 0.698444 | 1.364649 | 0.69845 | 1.364652 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1065526_Cd1S8 | Cd1 S8 | Cd1 S8 | P-1 | 2 | 0.021595 | 2025-11-17 11:44:12 | 1,064 | 1.991494 | 2.327865 | 1.965796 | 0.336371 | 0.362069 | 0.025698 | 0.362069 | -32.912003 | 0.152147 | 0.121055 | 0.642615 | -33.117897 | 0.145856 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8455406290743324, -0.0238390684858463, 0.0579656619459577], [0.0625260320179759, 8.495527389259944, -0.4477160423652177], [0.0307973943098819, -0.9155245778598556, 9.401536384480472]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8455406290743324, -0.0238390684858463, 0.05796566194595772], [0.06252603201797585, 8.495527389259944, -0.4477160423652177], [0.030797394309881918, -0.9155245778598556, 9.401536384480472]], "pbc": [true, true, true], "... | 0.305272 | 0.642615 | [
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mtgn_2945904_Cd8As8 | Cd8 As8 | Cd2 As2 | P-1 | 2 | 0.001374 | 2025-11-17 11:24:14 | 1,064 | 4.693095 | 3.368684 | 2.712287 | 1.324411 | 0.656397 | 1.980808 | 1.980808 | -43.978257 | 1.514246 | 1.228996 | 1.449275 | -45.522503 | 0.019231 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.211463264799454, -0.0403461187325216, -1.7855453900131395], [-1.5218217026525733, 7.782034343369819, 0.0336056364919819], [0.0552131902655108, -0.0615290692949117, 9.102885578468578]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.211463264799454, -0.04034611873252157, -1.7855453900131395], [-1.5218217026525733, 7.782034343369819, 0.03360563649198191], [0.05521319026551076, -0.06152906929491175, 9.102885578468578]], "pbc": [true, true, true], "... | 1.397506 | 1.514246 | [
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mtgn_3636359_Cd3Se3 | Cd3 Se3 | Cd9 Se9 | R3m | 160 | 0.000029 | 2025-11-17 11:42:01 | 1,064 | 2.386326 | 2.399799 | 2.451361 | 0.013473 | 0.051562 | 0.065035 | 0.065035 | -16.487119 | 0.158277 | 0.161972 | 0.175984 | -16.958038 | 0.000674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.401144369901587, -0.0019868077369551, -0.0021550327304084], [2.200012688980548, 3.709662188266004, 0.8862241139066146], [0.0011108674613161, -0.0002865241507304, 11.006835669323161]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.401144369901587, -0.0019868077369550627, -0.002155032730408428], [2.200012688980548, 3.709662188266004, 0.8862241139066146], [0.0011108674613161118, -0.0002865241507304231, 11.006835669323161]], "pbc": [true, true, tr... | 0.165411 | 0.175984 | [
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mtgn_871041_Ce6As8 | Ce6 As8 | Ce12 As16 | I-43d | 220 | 0.000003 | 2025-11-17 14:07:14 | 1,064 | 4.91271 | 4.913627 | 4.913742 | 0.000917 | 0.000115 | 0.001032 | 0.001032 | -90.602352 | 2.758355 | 2.758919 | 2.75858 | -90.158577 | 0.000917 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.127866869410978, 0.0034224282646989, -2.517731787717416], [-3.570923601018896, 6.173043472394193, -2.5273382916712297], [-0.0017341635801503, 0.001111628782925, 7.56460307982273]], "pbc": [true, true, true], "a": 7.55... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.127866869410978, 0.0034224282646988843, -2.517731787717416], [-3.570923601018896, 6.173043472394193, -2.5273382916712297], [-0.001734163580150298, 0.001111628782925016, 7.56460307982273]], "pbc": [true, true, true], "... | 2.758618 | 2.758919 | [
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0.12064238529271... | 6 | 6 | 0.300509 | 1.149098 | 0.300428 | 1.149225 | mattergen | mattergen_base |
mtgn_3404651_Ce4H10 | Ce4 H10 | Ce8 H20 | C2/m | 12 | 0.000322 | 2025-11-17 13:09:49 | 1,064 | 3.079155 | 2.720463 | 2.938901 | 0.358692 | 0.218438 | 0.140254 | 0.358692 | -64.344128 | 2.299738 | 2.708509 | 2.499148 | -64.49086 | 0.006959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6969112840108465, -0.0009462694949358, -1.1169088587713683], [-0.3313999208064348, 6.580647221793533, -1.098288173580826], [-0.0006188728913309, -0.0349916920175217, 6.679543078317151]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6969112840108465, -0.0009462694949357806, -1.1169088587713683], [-0.3313999208064348, 6.580647221793533, -1.098288173580826], [-0.0006188728913309353, -0.034991692017521676, 6.679543078317151]], "pbc": [true, true, tr... | 2.502465 | 2.708509 | [
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mtgn_3325643_Ce4Ge2 | Ce4 Ge2 | Ce8 Ge4 | I4/mmm | 139 | 0.000034 | 2025-11-17 13:31:46 | 1,064 | 4.445167 | 4.446982 | 4.497869 | 0.001816 | 0.050887 | 0.052703 | 0.052703 | -35.997785 | 3.816111 | 3.815632 | 3.94718 | -36.280312 | 0.003965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.18382656246294, 0.0014253020969507, -1.0285039980502924], [-0.2530796034454073, 4.177237715708197, -1.024477061962132], [-0.0322790801370511, -0.0421060268418596, 8.895434993653923]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.18382656246294, 0.001425302096950687, -1.0285039980502924], [-0.25307960344540725, 4.177237715708197, -1.024477061962132], [-0.032279080137051094, -0.04210602684185956, 8.895434993653923]], "pbc": [true, true, true], ... | 3.859641 | 3.94718 | [
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0.06481162... | 6 | 6 | 0.520676 | 2.842521 | 0.521113 | 2.844826 | mattergen | mattergen_base |
mtgn_3257590_Ce4Rh6 | Ce4 Rh6 | Ce8 Rh12 | C2/m | 12 | 0.001035 | 2025-11-17 13:50:53 | 1,064 | 5.802298 | 4.966035 | 5.771534 | 0.836263 | 0.805499 | 0.030765 | 0.836263 | -74.321156 | 3.811662 | 3.689472 | 3.744663 | -75.190208 | 0.027604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.159479281335067, -0.0008286488145845, -1.104701031531303], [-0.204047978604289, 5.734300294634231, -0.7725908686710466], [-0.0087578453946063, 0.134634205369245, 8.349898876670522]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.159479281335067, -0.0008286488145845077, -1.104701031531303], [-0.204047978604289, 5.734300294634231, -0.7725908686710466], [-0.008757845394606301, 0.13463420536924503, 8.349898876670522]], "pbc": [true, true, true], ... | 3.748599 | 3.811662 | [
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cd-251027-617402c731dc44d8bc254ae435d05e57 | K1 W2 N3 | K1 W2 N3 | P-6m2 | 187 | 0.016173 | 2025-11-18 03:37:11 | 1,064 | 2.665086 | 3.135432 | 3.974206 | 0.470345 | 0.838774 | 1.30912 | 1.30912 | -54.500933 | 1.734672 | 1.679147 | 0.549921 | -53.983105 | 0.008219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9596084697844574, 0.0, 0.0005970166377117], [-1.4795087864415828, 2.5623194183933036, -0.0021135342093856], [0.0, 0.0, 9.43435623]], "pbc": [true, true, true], "a": 2.95960853, "b": 2.95878886, "c": 9.43435623, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9596084697844574,0.0,0.000597016637711678],[-1.4795087864415828,2.5623194183933036,-0.002113534209385587],[0.0,0.0,9.43435623]],"pbc":[true,true,true],"a":2.95960853,"b":2.95878886,"c":9.43435623,"alpha":90.04092776,"beta":89... | 1.321246 | 1.734672 | [
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0.137527545936... | 6 | 6 | 0.757533 | 0.764245 | 0.756317 | 0.756163 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=739-step=14060.ckpt |
cd-251023-704ba86af77a4aefa3770e61734d6c47 | Cs1 Rb1 O1 | Cs1 Rb1 O1 | P3m1 | 156 | -0.000507 | 2025-11-17 23:06:40 | 1,064 | 2.137475 | 2.137486 | 2.736764 | 0.000012 | 0.599277 | 0.599289 | 0.599289 | -9.593721 | 0.539258 | 0.539489 | 0.482157 | -9.656425 | 0.000814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.265393125007782, 0.0, 0.023350572196671], [-2.133469962155169, 3.6994690610975045, -0.0027219645984105], [0.0, 0.0, 7.51091603]], "pbc": [true, true, true], "a": 4.26545704, "b": 4.27057055, "c": 7.51091603, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.265393125007782,0.0,0.02335057219667101],[-2.133469962155169,3.6994690610975045,-0.0027219645984104955],[0.0,0.0,7.51091603]],"pbc":[true,true,true],"a":4.26545704,"b":4.27057055,"c":7.51091603,"alpha":90.03651903,"beta":89.6... | 0.520301 | 0.539489 | [
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cd-251029-7101596971684278bde4b2c00039f1de | N1 O2 F1 | N2 O4 F2 | Cm | 8 | 0.001726 | 2025-11-18 06:54:06 | 1,064 | 1.488725 | 1.650305 | 1.576802 | 0.16158 | 0.073503 | 0.088077 | 0.16158 | -22.013928 | 0.001579 | 0.002606 | 0.002188 | -22.039131 | 0.00929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9087723915748156, 0.0, 0.4631994037478438], [-0.4422863304690421, 4.295667891318915, -0.5085298801371042], [0.0, 0.0, 4.32585693]], "pbc": [true, true, true], "a": 3.9361218600000005, "b": 4.34821601, "c": 4.32585693,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9087723915748156,0.0,0.4631994037478438],[-0.4422863304690421,4.295667891318915,-0.5085298801371042],[0.0,0.0,4.32585693]],"pbc":[true,true,true],"a":3.9361218600000005,"b":4.34821601,"c":4.32585693,"alpha":96.71619072,"beta"... | 0.002124 | 0.002606 | [
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cd-251029-5fd2a9158c1d4ef99333b8c1b7764a3b | K6 Rb1 O2 | K6 Rb1 O2 | P-31m | 162 | -0.000533 | 2025-11-18 07:08:55 | 1,064 | 0.62061 | 0.680162 | 0.680106 | 0.059552 | 0.000055 | 0.059497 | 0.059552 | -23.242614 | 0.975734 | 1.95924 | 1.959399 | -23.813314 | 0.008287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[11.379501291369419, 0.0, -0.0030120482355129], [-0.0158407026615292, 6.260643992708442, -3.614959612401165], [0.0, 0.0, 7.22921099]], "pbc": [true, true, true], "a": 11.37950169, "b": 7.22937391, "c": 7.22921099, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[11.379501291369419,0.0,-0.0030120482355128994],[-0.01584070266152918,6.260643992708442,-3.614959612401165],[0.0,0.0,7.22921099]],"pbc":[true,true,true],"a":11.37950169,"b":7.22937391,"c":7.22921099,"alpha":120.00249525,"beta":9... | 1.631458 | 1.959399 | [
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cd-251023-2a1ca04d830844dd81750cf8d711ca2d | Cs6 Ge5 Sb3 | Cs6 Ge5 Sb3 | P1 | 1 | 0.002057 | 2025-11-17 19:30:47 | 1,064 | 3.121388 | 2.896464 | 3.121961 | 0.224924 | 0.225497 | 0.000573 | 0.225497 | -43.874779 | 0.320723 | 0.233457 | 0.308124 | -43.824638 | 0.03193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.819105903292291, 0.0, 0.058994537799896], [-0.0854793950981788, 7.055921188102993, -0.0331929617875834], [0.0, 0.0, 12.9212032]], "pbc": [true, true, true], "a": 6.819361090000001, "b": 7.05651701, "c": 12.9212032, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.819105903292291,0.0,0.05899453779989601],[-0.08547939509817881,7.055921188102993,-0.0331929617875834],[0.0,0.0,12.9212032]],"pbc":[true,true,true],"a":6.819361090000001,"b":7.05651701,"c":12.9212032,"alpha":90.26951308,"beta"... | 0.287434 | 0.320723 | [
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cd-251103-b0445b2dd31747a1bb066241ccfffb18 | Li1 W1 N2 | Li1 W1 N2 | P-6m2 | 187 | 0.004025 | 2025-11-18 09:14:08 | 1,064 | 3.352229 | 3.352371 | 1.701589 | 0.000142 | 1.650782 | 1.65064 | 1.650782 | -33.811382 | 0.458083 | 0.458467 | 1.026599 | -34.110817 | 0.001245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9135284160341675, 0.0, -0.0568498007950462], [-1.4577212378903297, 2.523500395869185, 0.0445598159944237], [0.0, 0.0, 5.39717625]], "pbc": [true, true, true], "a": 2.914083, "b": 2.9146167900000006, "c": 5.39717625, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9135284160341675,0.0,-0.05684980079504622],[-1.4577212378903297,2.523500395869185,0.04455981599442375],[0.0,0.0,5.39717625]],"pbc":[true,true,true],"a":2.914083,"b":2.9146167900000006,"c":5.39717625,"alpha":89.1240053,"beta":... | 0.647716 | 1.026599 | [
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cd-251023-0e64266ec8a547508ad285610ed9fe78 | Sn3 P2 | Sn9 P6 | R-3m | 166 | -0.000336 | 2025-11-17 20:37:53 | 1,064 | 7.977333 | 7.585371 | 7.665172 | 0.391963 | 0.079801 | 0.312162 | 0.391963 | -22.44722 | 2.54298 | 2.618883 | 2.661721 | -23.002064 | 0.005605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8995498732102534, 0.0, -0.8810255545993196], [-2.0512035903346084, 3.4332631265204046, -0.004988456831198], [0.0, 0.0, 9.07516865]], "pbc": [true, true, true], "a": 3.99783632, "b": 3.9993445399999996, "c": 9.07516865... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8995498732102534,0.0,-0.8810255545993196],[-2.0512035903346084,3.4332631265204046,-0.004988456831197995],[0.0,0.0,9.07516865]],"pbc":[true,true,true],"a":3.99783632,"b":3.9993445399999996,"c":9.07516865,"alpha":90.07146611000... | 2.607861 | 2.661721 | [
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cd-251029-5a2aa6d1d2fd4a0185aeae5e69890b60 | K4 Sn4 | K4 Sn4 | Cmcm | 63 | 0.006272 | 2025-11-18 04:35:17 | 1,064 | 4.369519 | 2.263229 | 2.200707 | 2.10629 | 0.062521 | 2.168812 | 2.168812 | -21.209834 | 0.847759 | 0.968351 | 0.640635 | -22.051439 | 0.010634 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.537211468190477, 0.0, -0.003476406859902], [0.0054456877280498, 6.862105544761204, -1.9169445788896946], [0.0, 0.0, 10.62812487]], "pbc": [true, true, true], "a": 4.5372128, "b": 7.12482973, "c": 10.62812487, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.537211468190477,0.0,-0.0034764068599019648],[0.005445687728049824,6.862105544761204,-1.9169445788896946],[0.0,0.0,10.62812487]],"pbc":[true,true,true],"a":4.5372128,"b":7.12482973,"c":10.62812487,"alpha":105.60782046,"beta":9... | 0.818915 | 0.968351 | [
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cd-251023-8e686d9aaa244ab7ba03aea2876c842a | Rb2 Te2 S4 | Rb2 Te2 S4 | P1 | 1 | 0.004406 | 2025-11-17 19:49:35 | 1,064 | 2.122734 | 2.306862 | 3.182524 | 0.184128 | 0.875662 | 1.05979 | 1.05979 | -28.794262 | 0.282489 | 0.020309 | 0.595785 | -28.790403 | 0.039107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.858293922838694, 0.0, -0.0738039099552224], [-0.0604892151925149, 6.65045761198703, -0.6640046359627113], [0.0, 0.0, 9.42862776]], "pbc": [true, true, true], "a": 4.85885448, "b": 6.68379739, "c": 9.42862776, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.858293922838694,0.0,-0.07380390995522242],[-0.06048921519251489,6.65045761198703,-0.6640046359627113],[0.0,0.0,9.42862776]],"pbc":[true,true,true],"a":4.85885448,"b":6.68379739,"c":9.42862776,"alpha":95.70147790999998,"beta":... | 0.299528 | 0.595785 | [
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cd-251104-1bec20397e7e463ca11bdac98f9fea4f | Ti2 S6 | Ti2 S6 | Pmmn | 59 | -0.000234 | 2025-11-18 09:43:46 | 1,064 | 2.281672 | 3.509394 | 3.131674 | 1.227722 | 0.377719 | 0.850002 | 1.227722 | -47.879997 | 0.980268 | 0.13055 | 0.077993 | -48.298054 | 0.001911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.413300232908693, 0.0, 0.0016873991476636], [-0.0011052462874411, 5.067136777484746, 0.0145333662327731], [0.0, 0.0, 10.02115869]], "pbc": [true, true, true], "a": 3.41330065, "b": 5.06715774, "c": 10.02115869, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.413300232908693,0.0,0.0016873991476636027],[-0.001105246287441063,5.067136777484746,0.014533366232773138],[0.0,0.0,10.02115869]],"pbc":[true,true,true],"a":3.41330065,"b":5.06715774,"c":10.02115869,"alpha":89.83566691,"beta":... | 0.39627 | 0.980268 | [
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cd-251101-57124b32fcca487e9978086c761e1284 | Ta1 Nb1 As1 Se2 | Ta1 Nb1 As1 Se2 | P3m1 | 156 | null | 2025-11-18 08:07:41 | 1,064 | 3.947402 | 3.947139 | 3.273441 | 0.000263 | 0.673698 | 0.673961 | 0.673961 | -37.50996 | 0.539241 | 0.537871 | 0.786329 | -37.408569 | 0.006758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4252276352716384, 0.0, -0.005003655316541], [-1.7133266799202764, 2.965937379494319, 0.0081416771483442], [0.0, 0.0, 11.62451055]], "pbc": [true, true, true], "a": 3.42523129, "b": 3.42525023, "c": 11.62451055, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4252276352716384,0.0,-0.0050036553165410495],[-1.7133266799202764,2.965937379494319,0.008141677148344234],[0.0,0.0,11.62451055]],"pbc":[true,true,true],"a":3.42523129,"b":3.42525023,"c":11.62451055,"alpha":89.86381019,"beta":... | 0.621147 | 0.786329 | [
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0.11718240... | 6 | 6 | 0.494858 | 1.899007 | 0.485565 | 1.908507 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-65636f49e3cb4c0a9a594b1daa6e1155 | Rb8 Ge4 P4 | Rb4 Ge2 P2 | P-1 | 2 | 0.00158 | 2025-11-17 21:02:04 | 1,064 | 2.752565 | 2.794375 | 2.602386 | 0.04181 | 0.191989 | 0.150179 | 0.191989 | -51.509743 | 0.829045 | 0.336497 | 1.235885 | -51.720566 | 0.027185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.354906988939446, 0.0, 1.7675657818973916], [0.6322689451831072, 6.8649160945819165, -1.0743084198068094], [0.0, 0.0, 13.08338268]], "pbc": [true, true, true], "a": 6.59614521, "b": 6.977175329999999, "c": 13.08338268,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.354906988939446,0.0,1.7675657818973916],[0.6322689451831072,6.8649160945819165,-1.0743084198068094],[0.0,0.0,13.08338268]],"pbc":[true,true,true],"a":6.59614521,"b":6.977175329999999,"c":13.08338268,"alpha":98.85733658,"beta"... | 0.800476 | 1.235885 | [
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cd-251023-3fc24bd32b57482685fea9b5b6c00c14 | K10 Sn2 P6 | K10 Sn2 P6 | P-1 | 2 | 0.000333 | 2025-11-17 21:36:45 | 1,064 | 2.730503 | 3.062782 | 3.003167 | 0.332279 | 0.059616 | 0.272664 | 0.332279 | -56.615542 | 0.180956 | 0.345013 | 0.216355 | -57.460922 | 0.013518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.409927142738641, 0.0, -1.425990396298901], [1.0600439354828282, 7.378597596348176, 0.8407636025225329], [0.0, 0.0, 11.6674605]], "pbc": [true, true, true], "a": 7.54589086, "b": 7.501618430000001, "c": 11.6674605, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.409927142738641,0.0,-1.425990396298901],[1.0600439354828282,7.378597596348176,0.8407636025225329],[0.0,0.0,11.6674605]],"pbc":[true,true,true],"a":7.54589086,"b":7.501618430000001,"c":11.6674605,"alpha":83.56490436000001,"bet... | 0.247441 | 0.345013 | [
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cd-251104-98e04010f08642dfa83bbad6541176cc | Nb2 C1 Br2 | Nb2 C1 Br2 | P-1 | 2 | 0.000183 | 2025-11-18 10:01:47 | 1,064 | 1.497536 | 1.495756 | 3.334609 | 0.00178 | 1.838854 | 1.837074 | 1.838854 | -36.89215 | 2.356505 | 2.347208 | 0.043813 | -36.420086 | 0.010473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4483100634189108, 0.0, 0.1050692321768662], [-1.7200694784909065, 2.984701404410613, -0.1895747197122322], [0.0, 0.0, 10.77625907]], "pbc": [true, true, true], "a": 3.44991041, "b": 3.4500753699999995, "c": 10.7762590... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4483100634189108,0.0,0.10506923217686621],[-1.7200694784909065,2.984701404410613,-0.18957471971223222],[0.0,0.0,10.77625907]],"pbc":[true,true,true],"a":3.44991041,"b":3.4500753699999995,"c":10.77625907,"alpha":93.14987455,"b... | 1.582509 | 2.356505 | [
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0.17641... | 6 | 6 | 2.043343 | 1.865716 | 2.053985 | 1.881832 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251103-e2add23ca4f745bfb0fc07263957880f | Ta4 Sb8 | Ta4 Sb8 | C2/m | 12 | 0.003332 | 2025-11-18 09:37:29 | 1,064 | 4.857357 | 5.340872 | 5.128906 | 0.483515 | 0.211966 | 0.271549 | 0.483515 | -82.163004 | 2.131365 | 0.868912 | 1.738412 | -81.801086 | 0.006588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6877482747901214, 0.0, -0.0009218080472163], [-0.0016154235714908, 7.854437267484629, -2.773512497403247], [0.0, 0.0, 9.56082883]], "pbc": [true, true, true], "a": 3.68774839, "b": 8.32973943, "c": 9.56082883, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6877482747901214,0.0,-0.0009218080472162504],[-0.0016154235714908383,7.854437267484629,-2.773512497403247],[0.0,0.0,9.56082883]],"pbc":[true,true,true],"a":3.68774839,"b":8.32973943,"c":9.56082883,"alpha":109.44884396,"beta":... | 1.579563 | 2.131365 | [
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cd-251023-42d4f547f6964febb5509b1078719672 | Ta9 Os1 | Ta18 Os2 | C2/m | 12 | 0.000419 | 2025-11-17 22:11:31 | 1,064 | 4.435768 | 3.587378 | 3.59832 | 0.84839 | 0.010942 | 0.837448 | 0.84839 | -119.326674 | 2.47682 | 2.689011 | 3.103032 | -119.303711 | 0.004702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.212890297103996, 0.0, -0.6246981289190069], [-0.2465787673425431, 6.4752230449399, -1.2683757099217021], [0.0, 0.0, 8.58455118]], "pbc": [true, true, true], "a": 3.27305848, "b": 6.60288509, "c": 8.58455118, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.212890297103996,0.0,-0.6246981289190069],[-0.2465787673425431,6.4752230449399,-1.2683757099217021],[0.0,0.0,8.58455118]],"pbc":[true,true,true],"a":3.27305848,"b":6.60288509,"c":8.58455118,"alpha":101.07502267,"beta":101.0030... | 2.756288 | 3.103032 | [
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0.050909973986... | 6 | 6 | 0.300735 | 2.536019 | 0.300723 | 2.537968 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b4898d4cd8de4464856c67ba8eab3b6e | Cs3 Te2 Se5 | Cs3 Te2 Se5 | P-1 | 2 | -0.002937 | 2025-11-17 20:41:41 | 1,064 | 2.82652 | 3.503053 | 2.784738 | 0.676533 | 0.718314 | 0.041781 | 0.718314 | -32.684745 | 0.472454 | 0.756226 | 0.583753 | -32.881908 | 0.035857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.4140850083861505, 0.0, -0.0844784524998526], [3.069278079803508, 7.514759797941974, 0.8743580757649393], [0.0, 0.0, 7.68794362]], "pbc": [true, true, true], "a": 7.41456628, "b": 8.164348400000002, "c": 7.68794362, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.4140850083861505,0.0,-0.08447845249985263],[3.069278079803508,7.514759797941974,0.8743580757649393],[0.0,0.0,7.68794362]],"pbc":[true,true,true],"a":7.41456628,"b":8.164348400000002,"c":7.68794362,"alpha":83.85213793000001,"b... | 0.604144 | 0.756226 | [
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cd-251029-d22855fba24a45fb876e9bd09936bb7e | Rb3 Te1 S3 Br1 | Rb9 Te3 S9 Br3 | R3m | 160 | null | 2025-11-18 06:11:35 | 1,064 | 1.962027 | 1.965795 | 1.959298 | 0.003768 | 0.006497 | 0.002729 | 0.006497 | -28.002515 | 0.007008 | 0.007096 | 0.006967 | -28.072372 | 0.011989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.839902659667052, 0.0, 0.1296102172781169], [0.194566043851403, 6.8419135933630555, 0.1401296693771075], [0.0, 0.0, 6.84490878]], "pbc": [true, true, true], "a": 6.841130549999999, "b": 6.846113779999999, "c": 6.844908... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.839902659667052,0.0,0.12961021727811686],[0.19456604385140303,6.8419135933630555,0.14012966937710752],[0.0,0.0,6.84490878]],"pbc":[true,true,true],"a":6.841130549999999,"b":6.846113779999999,"c":6.84490878,"alpha":88.82715952... | 0.007024 | 0.007096 | [
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cd-251023-47e1baa33e5b440fa04e2d21660eefb8 | K1 La1 Te2 | K3 La3 Te6 | R-3m | 166 | 0.000034 | 2025-11-17 21:01:44 | 1,064 | 2.716379 | 2.729843 | 2.47557 | 0.013464 | 0.254273 | 0.240809 | 0.254273 | -18.212215 | 0.028512 | 0.029031 | 0.018642 | -18.282349 | 0.001289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549193670246879, 0.0, 1.3008332697422285], [-2.09154402907422, 4.041780974645304, -1.2998977760382455], [0.0, 0.0, 8.63270876]], "pbc": [true, true, true], "a": 4.731525150000001, "b": 4.73289384, "c": 8.63270876, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.549193670246879,0.0,1.3008332697422285],[-2.09154402907422,4.041780974645304,-1.2998977760382455],[0.0,0.0,8.63270876]],"pbc":[true,true,true],"a":4.731525150000001,"b":4.73289384,"c":8.63270876,"alpha":105.94126434,"beta":74... | 0.025395 | 0.029031 | [
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cd-251027-e9df01ccb5f74a1aa4fb91991bd2b606 | Nb8 N8 | Nb1 N1 | P-6m2 | 187 | 0.000001 | 2025-11-18 03:24:52 | 1,064 | 4.048163 | 4.451018 | 4.049264 | 0.402855 | 0.401754 | 0.001101 | 0.402855 | -166.861054 | 1.394855 | 1.277404 | 1.346862 | -164.436768 | 0.000614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9774208499997927, 0.0, 1.1105090832e-06], [2.18241948062e-05, 5.157066739937028, -1.31609396909e-05], [0.0, 0.0, 11.58651059]], "pbc": [true, true, true], "a": 2.9774208499999997, "b": 5.157066739999999, "c": 11.58651... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9774208499997927,0.0,1.110509083208622e-6],[0.00002182419480615607,5.157066739937028,-0.000013160939690944035],[0.0,0.0,11.58651059]],"pbc":[true,true,true],"a":2.9774208499999997,"b":5.157066739999999,"c":11.58651059,"alpha"... | 1.339707 | 1.394855 | [
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0.10917568... | 6 | 6 | 1.32524 | 1.565334 | 1.325287 | 1.565343 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=799-step=15200.ckpt |
cd-251030-48d745a196e045048c7084d61e8fcef4 | Nb4 N2 | Nb4 N2 | Pnnm | 58 | -0.00002 | 2025-11-18 07:37:04 | 1,064 | 4.712562 | 3.837771 | 6.486635 | 0.874792 | 2.648864 | 1.774073 | 2.648864 | -63.001632 | 3.473132 | 4.205423 | 4.277117 | -61.964622 | 0.010918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.074040269754294, 0.0, 3.88666717034e-05], [0.0003100910458327, 4.980301639106941, -0.0001111080228712], [0.0, 0.0, 5.39055972]], "pbc": [true, true, true], "a": 3.07404027, "b": 4.98030165, "c": 5.39055972, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.074040269754294,0.0,0.00003886667170340313],[0.0003100910458327411,4.980301639106941,-0.00011110802287119572],[0.0,0.0,5.39055972]],"pbc":[true,true,true],"a":3.07404027,"b":4.98030165,"c":5.39055972,"alpha":90.00127824,"beta... | 3.985224 | 4.277117 | [
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0.11688335355... | 6 | 6 | 2.831071 | 3.976144 | 2.825833 | 4.055868 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251029-065b6e1dd06c4958818a6f9fd7bd0ceb | K3 As1 S3 | K6 As2 S6 | Cm | 8 | 0.005887 | 2025-11-18 05:25:48 | 1,064 | 2.070766 | 2.153875 | 2.127598 | 0.083109 | 0.026277 | 0.056833 | 0.083109 | -26.62747 | 0.008379 | 0.008752 | 0.008601 | -26.718218 | 0.026565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.963676918585298, 0.0, -1.7472786504560196], [-2.239231478187753, 5.846624778045292, -1.325388883258493], [0.0, 0.0, 6.40361614]], "pbc": [true, true, true], "a": 6.21437246, "b": 6.399518310000001, "c": 6.40361614, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.963676918585298,0.0,-1.7472786504560196],[-2.239231478187753,5.846624778045292,-1.325388883258493],[0.0,0.0,6.40361614]],"pbc":[true,true,true],"a":6.21437246,"b":6.399518310000001,"c":6.40361614,"alpha":101.95290389000002,"b... | 0.008577 | 0.008752 | [
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-0.00332... | 6 | 6 | 0.114745 | 0.075776 | 0.117834 | 0.076266 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
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