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_4007194_NbZnF6 | Nb1 Zn1 F6 | Nb4 Zn4 F24 | Fm-3m | 225 | 0.00259 | 2026-02-19 06:22:17 | 1,064 | 1.539504 | 1.539567 | 1.54122 | 0.000063 | 0.001653 | 0.001716 | 0.001716 | -43.892957 | 0.008542 | 0.008249 | 0.007721 | -44.087013 | 0.006342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.924257001557636, -0.0004249341172283, 2.8392668373336587], [1.6485700298869865, 4.63601862613088, 2.8369528571487126], [0.0061891629068318, -0.0003717144323384, 5.677779016072959]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.970445623722289, -0.002307306475452114, 2.8662229740442666], [1.660538307180059, 4.684324202442417, 2.8668594353287116], [0.0031971336696582303, 0.0011103197299078508, 5.736985939534719]], "pbc": [true, true, true], "... | 0.008171 | 0.008542 | [
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-0.1137421763... | 0 | 0 | 0.354874 | 0.196972 | 0.33312 | 0.205251 | mattergen | mattergen_base |
mtgn_3343182_Ga6Sn1Au1 | Ga6 Sn1 Au1 | Ga6 Sn1 Au1 | P4/mmm | 123 | 0.002569 | 2026-02-19 04:29:23 | 1,064 | 3.362828 | 3.377879 | 7.247707 | 0.015051 | 3.869828 | 3.884879 | 3.884879 | -24.957696 | 9.950955 | 10.033278 | 4.578434 | -25.836941 | 0.003147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.231043637081099, 0.005401941041915, -0.0018619130190891], [-0.0058792286328421, 4.227428301118436, -0.0003051159396973], [0.0063055784678036, 0.0010007334019937, 8.898676472667594]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3394383439435185, 0.007542778083881886, -0.002565329562765616], [-0.004029343690224236, 4.337304696874656, 0.0007688556794388426], [0.005012229506607221, 0.003310315735064376, 8.840316429719463]], "pbc": [true, true, ... | 8.187556 | 10.033278 | [
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-0.00775851251... | 6 | 6 | 0.643844 | 1.784178 | 0.616392 | 1.830156 | mattergen | mattergen_base |
mtgn_816724_Ca1Si1F6 | Ca1 Si1 F6 | Ca3 Si3 F18 | R-3 | 148 | -0.000025 | 2026-02-19 00:06:11 | 1,064 | 1.405916 | 1.405881 | 1.405881 | 0.000036 | 0 | 0.000036 | 0.000036 | -46.047832 | 0.000391 | 0.000356 | 0.000391 | -46.64299 | 0.037532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.673198896483454, 0.0017244981271684, 2.6200064297623373], [1.5984213680997574, 4.388443900506461, 2.621571137390106], [-0.0351098973188012, -0.022772777050879, 5.535428836584108]], "pbc": [true, true, true], "a": 5.35... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.776956592705297, 0.004269432953391578, 2.6770754490546778], [1.6365143155541626, 4.481946677660498, 2.678231670045078], [-0.0016079527170999135, 0.00018179269767497236, 5.594881742742782]], "pbc": [true, true, true], ... | 0.000379 | 0.000391 | [
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-0.150234... | 0 | 0 | 0.146322 | -0.008909 | 0.13512 | -0.004246 | mattergen | dft_band_gap |
mtgn_6145970_ | Sn1 Pd1 F6 | Sn3 Pd3 F18 | R-3 | 148 | -0.000012 | 2026-02-19 04:17:55 | 1,064 | 1.794009 | 1.78887 | 1.818551 | 0.005139 | 0.029681 | 0.024542 | 0.029681 | -35.505003 | 0.01296 | 0.012466 | 0.015122 | -35.993668 | 0.022147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.648055265306437, -0.0012606230257358, 2.4200380113024265], [1.6963274145255645, 4.328327409582376, 2.4142437386024587], [-0.0307933079709338, -0.0158163563209136, 5.733701256388221]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.762231039035804, -0.0002509922241313552, 2.4785455114396013], [1.7384385343919313, 4.431021209733898, 2.473622796023563], [0.02099746675178195, 0.020826695614269877, 5.771434236313616]], "pbc": [true, true, true], "a"... | 0.013516 | 0.015122 | [
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-0.13778... | 6 | 6 | 0.08925 | 0.13652 | 0.099508 | 0.155234 | mattergen | mattergen_base |
mtgn_1361669_Al1Pd1Pt6 | Al1 Pd1 Pt6 | Al1 Pd1 Pt6 | P4/mmm | 123 | -0.000002 | 2026-02-19 10:14:17 | 1,064 | 3.935679 | 3.935644 | 4.285362 | 0.000035 | 0.349718 | 0.349683 | 0.349718 | -48.186317 | 5.7835 | 5.785343 | 4.66649 | -48.15432 | 0.002462 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.881173276472506, -0.0008209150460747, -0.0004860757516228], [0.0007122103689965, 3.8809774237540617, -0.000473655440968], [0.00052258976158, 0.0002955032076974, 7.806087585352644]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.956859226575929, -0.0007227893046433255, -0.00043705396119187345], [0.0008402009040347704, 3.9565277004356347, -0.0003202705024123907], [0.0006382228686830586, 0.0006194776347993137, 7.855343572466655]], "pbc": [true,... | 5.411778 | 5.785343 | [
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0.157015... | 6 | 6 | 0.979978 | 4.881554 | 1.031545 | 4.894862 | mattergen | mattergen_base |
mtgn_2942473_In1Sb1Pd6 | In1 Sb1 Pd6 | In1 Sb1 Pd6 | P-6m2 | 187 | -0.000002 | 2026-02-19 10:23:47 | 1,064 | 2.822636 | 5.24181 | 5.241387 | 2.419174 | 0.000423 | 2.418751 | 2.419174 | -41.214788 | 2.716114 | 6.020812 | 6.029091 | -41.391335 | 0.001797 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.569055291874383, -0.0034597383609115, 0.0027630161764066], [0.0049309097089163, 4.900404577453276, -2.8241768222087846], [-0.0030994876677346, -0.0052579299868508, 5.656891998269539]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.689467029991334, -0.003220419598848342, 0.0028897051188063825], [0.0053050957433074895, 4.958867162469728, -2.8568157610426175], [-0.0030639578014442, -0.0048877895210432615, 5.723020175860083]], "pbc": [true, true, t... | 4.922005 | 6.029091 | [
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0.0401715158123... | 6 | 6 | 0.778199 | 1.370511 | 0.776862 | 1.322649 | mattergen | mattergen_base |
mtgn_5571493_LaGaF6 | La1 Ga1 F6 | La4 Ga4 F24 | Fm-3m | 225 | 0.002621 | 2026-02-19 10:19:41 | 1,064 | 1.449069 | 1.44931 | 1.449 | 0.000242 | 0.000311 | 0.000069 | 0.000311 | -45.855398 | 0.00069 | 0.00069 | 0.00069 | -46.190384 | 0.001948 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.19620049564978, 0.0020235426060776, 3.0064137411504057], [1.7293322176352592, 4.905226571061575, 3.002547887256521], [-0.0042977382170468, 0.0027517830280727, 6.000186016636712]], "pbc": [true, true, true], "a": 6.003... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.20324316010042, 0.0014375984885609007, 3.0103552218161633], [1.7313634710045631, 4.911423867058829, 3.0060643650946277], [-0.004045679822261206, 0.002424036696197067, 6.007606289879863]], "pbc": [true, true, true], "a... | 0.00069 | 0.00069 | [
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-0.137... | 0 | 0 | 0.30012 | 0.025989 | 0.30211 | 0.031633 | mattergen | space_group |
mtgn_3501092_Al1V6Fe1 | Al1 V6 Fe1 | Al1 V6 Fe1 | Pm-3 | 200 | -0.000002 | 2026-02-19 10:29:20 | 1,064 | 5.941264 | 5.940602 | 5.940766 | 0.000662 | 0.000164 | 0.000498 | 0.000662 | -66.903567 | 5.414437 | 5.413719 | 5.414739 | -68.073471 | 0.002801 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6307893097443795, 0.0009312011652518, -0.000319428067564], [-0.0011922802317456, 4.631093339384167, 0.0011664406511976], [0.0001922893490223, -0.0012100109163715, 4.630947053164471]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7249140796045825, 0.0008638689494441811, -0.00040984063262509366], [-0.0013029554345917224, 4.72595424654734, 0.001252233660866119], [0.00011227645337122018, -0.0011727183887784633, 4.7250899598414495]], "pbc": [true,... | 5.414298 | 5.414739 | [
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0.0332703535... | 6 | 6 | 0.644881 | 4.296188 | 0.656342 | 4.126472 | mattergen | mattergen_base |
mtgn_5567062_LuFeF6 | Lu1 Fe1 F6 | Lu4 Fe4 F24 | Fm-3m | 225 | -0.000002 | 2026-02-19 10:59:01 | 1,064 | 1.641459 | 1.64215 | 1.63759 | 0.000691 | 0.00456 | 0.003869 | 0.00456 | -46.8573 | 0.024247 | 0.023597 | 0.026502 | -48.032204 | 0.016934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.924876966789245, -0.0019772952952963, 2.841796203413487], [1.6404180875728762, 4.642881655325044, 2.841426726963493], [0.0152438557708987, 0.0113216118891253, 5.654581559762222]], "pbc": [true, true, true], "a": 5.685... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.984956686414501, -0.001209547954060554, 2.878636378204813], [1.6610166897885803, 4.701332198241246, 2.8785381663352356], [-0.0013371588748483311, -8.313615115649659e-05, 5.757035376372139]], "pbc": [true, true, true],... | 0.024782 | 0.026502 | [
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-0.14437... | 6 | 6 | -0.091255 | -0.045795 | -0.071656 | -0.022215 | mattergen | space_group |
mtgn_6180075_ | Cu1 Au1 F6 | Cu3 Au3 F18 | R-3 | 148 | -0.000002 | 2026-02-19 12:13:21 | 1,064 | 1.416974 | 1.456077 | 1.353774 | 0.039103 | 0.102303 | 0.0632 | 0.102303 | -27.105497 | 2.922142 | 2.838003 | 3.515025 | -27.97616 | 0.051811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.534407373710888, -0.0106786216533304, 2.487200898053414], [1.5908332326866812, 4.242627161549191, 2.4874216137170406], [-0.0776249353497366, -0.0497154470045177, 5.514586781385462]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.716218011098176, -0.009487797953001443, 2.5874918512812224], [1.6561365782965196, 4.416581578949136, 2.5877355228772534], [0.016023556314249506, 0.015254084215976647, 5.560960508915136]], "pbc": [true, true, true], "a... | 3.091724 | 3.515025 | [
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-0.142... | 6 | 6 | 0.209307 | 1.071533 | 0.212414 | 1.090249 | mattergen | mattergen_base |
mtgn_6007269_ | Sr1 Ce1 F6 | Sr4 Ce4 F24 | Fm-3m | 225 | -0.000002 | 2026-02-19 11:14:45 | 1,064 | 1.498735 | 1.498735 | 1.498702 | 0 | 0.000033 | 0.000033 | 0.000033 | -48.97421 | 0.002535 | 0.002535 | 0.002536 | -49.610619 | 0.001012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.63343916881005, -0.0015275069738817, 3.2549621440683945], [1.8779970937940114, 5.310337270731268, 3.255597880286416], [-0.0005898393918402, -0.0012794691320804, 6.5042692118658305]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.657253046239743, -0.0014210125200163114, 3.2686931914048762], [1.8860972733018937, 5.3324204366554815, 3.2692363093183996], [-0.0005166967352639216, -0.0013479873774470837, 6.531576481014993]], "pbc": [true, true, tru... | 0.002535 | 0.002536 | [
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-0.13... | 0 | 0 | 0.324275 | -0.042904 | 0.327024 | -0.036161 | mattergen | space_group |
mtgn_6216375_ | Ba1 Ti1 F6 | Ba3 Ti3 F18 | R-3m | 166 | -0.000002 | 2026-02-19 11:23:10 | 1,064 | 1.749916 | 1.754311 | 1.747028 | 0.004395 | 0.007283 | 0.002888 | 0.007283 | -49.319726 | 0.002372 | 0.002366 | 0.002375 | -50.28801 | 0.003678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913905775791314, -0.0103940134288485, -0.6854093740086843], [-0.7857136329741324, 4.851784191405202, -0.6887287709779211], [-0.0103199032780367, -0.0088493297447095, 4.960361845073147]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.934631350737295, -0.0033349784768075554, -0.6823206606156762], [-0.7819457497191928, 4.872656903099736, -0.6851508063627085], [-0.004428354153325382, -0.001421045848973536, 4.980521941641665]], "pbc": [true, true, tru... | 0.002371 | 0.002375 | [
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mtgn_3431761_Zn1Pt6W1 | Zn1 Pt6 W1 | Zn1 Pt6 W1 | P4/mmm | 123 | -0.000002 | 2026-02-19 11:07:21 | 1,064 | 5.997663 | 6.00133 | 5.010038 | 0.003667 | 0.991292 | 0.987625 | 0.991292 | -53.229583 | 3.727152 | 3.729365 | 2.310472 | -53.252907 | 0.0018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9039181453309886, -0.001575620653406, 0.0010626740592394], [0.0018591344988646, 3.9043607324989464, 0.0027058251611212], [-0.0022927208906989, -0.0047982530515956, 7.770582517276075]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.941622999723541, -0.001731564774378165, 0.0010295269816118563], [0.0017360555991612805, 3.941464992484426, 0.002707478777372532], [-0.0024257959552798835, -0.004964204062618708, 7.945876660035634]], "pbc": [true, true... | 3.255663 | 3.729365 | [
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0.204387822761... | 6 | 6 | 2.125143 | 3.740676 | 2.022764 | 3.726767 | mattergen | mattergen_base |
mtgn_4217514_RbFeF6 | Rb1 Fe1 F6 | Rb3 Fe3 F18 | R-3m | 166 | 0.002628 | 2026-02-19 11:35:32 | 1,064 | 2.100239 | 2.100024 | 2.102668 | 0.000215 | 0.002644 | 0.00243 | 0.002644 | -37.077412 | 0.022426 | 0.022381 | 0.022685 | -33.708233 | 0.005235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.863899883084188, -0.0067687889458154, 2.5676386797379473], [1.7596513630700426, 4.5319801111855655, 2.567886718162934], [-0.0012841042210806, -0.0020393692177728, 5.8941550336381905]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.933623938305907, -0.005099281706193544, 2.606156623875004], [1.7862665362550159, 4.599610115633161, 2.606899424486379], [-0.00039053310375630204, -0.0008068030121793867, 5.98084625257714]], "pbc": [true, true, true], ... | 0.022497 | 0.022685 | [
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-0.150... | 6 | 6 | 0.247892 | 0.235909 | 0.228759 | 0.232598 | mattergen | mattergen_base |
mtgn_4049792_CdPd6Pb | Cd1 Pd6 Pb1 | Cd1 Pd6 Pb1 | P4/mmm | 123 | -0.000002 | 2026-02-19 10:51:29 | 1,064 | 3.999672 | 4.007742 | 4.367581 | 0.00807 | 0.359839 | 0.367909 | 0.367909 | -37.557405 | 3.554529 | 3.549056 | 2.786748 | -37.777821 | 0.001486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.025887505990564, 0.0104220744609626, -0.0038673072499839], [-0.0094972462641302, 4.026839005815811, -0.0056780722293589], [0.0105563448979614, 0.0107871379419484, 7.96006752638774]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0907828644636925, 0.009620957972252582, -0.004890649761246996], [-0.010615884153802218, 4.09081762637604, -0.0058230304715177015], [0.008856240985336853, 0.010891601047000458, 8.120607723640335]], "pbc": [true, true, ... | 3.296778 | 3.554529 | [
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0.0343... | 6 | 6 | 0.731261 | 2.097069 | 0.783212 | 2.062338 | mattergen | mattergen_base |
mtgn_3646116_La1Al6Cu1 | La1 Al6 Cu1 | La1 Al6 Cu1 | P4/mmm | 123 | -0.000001 | 2026-02-19 11:52:27 | 1,064 | 5.370363 | 5.370559 | 5.046261 | 0.000195 | 0.324298 | 0.324102 | 0.324298 | -33.455603 | 3.313156 | 3.312793 | 3.18844 | -33.880882 | 0.004177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.308247440984952, -0.0003437984984231, 0.000344140973393], [0.0002237575033521, 4.3084238010959215, -0.0001989278619345], [-0.0008077526791814, 0.0007724690119997, 8.14774476130243]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.306098076604964, -0.00028555088517569964, 0.0004942236660108348], [0.0002817276789420105, 4.306336058434175, -0.00029617264107302803], [-0.0005307404089556789, 0.0005917283821069939, 8.310804366050439]], "pbc": [true,... | 3.271463 | 3.313156 | [
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0... | 6 | 6 | 0.186659 | 0.73055 | 0.184945 | 0.701826 | mattergen | mattergen_base |
mtgn_3232371_Cu6Ge1Au1 | Cu6 Ge1 Au1 | Cu6 Ge1 Au1 | P-6m2 | 187 | -0.000002 | 2026-02-19 11:06:36 | 1,064 | 4.95193 | 2.202529 | 2.202937 | 2.7494 | 0.000408 | 2.748993 | 2.7494 | -30.109058 | 5.493606 | 10.023953 | 10.01118 | -32.582359 | 0.002574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.280219828146192, -0.0007266894405523, 0.0007972004056294], [0.0017667394202708, 4.5202880987131655, -2.6118220896496473], [-0.0010306643462084, -1.74503625493e-05, 5.219225292445501]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.317028633282325, -0.0007236009036912194, 0.0009293675826787112], [0.0017265421630469418, 4.598678435843575, -2.6568896227904095], [-0.0008958489436988369, 0.000748675614603545, 5.310610640075769]], "pbc": [true, true,... | 8.50958 | 10.023953 | [
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-0.06747... | 6 | 6 | 0.840618 | 2.633352 | 0.823316 | 2.448932 | mattergen | mattergen_base |
mtgn_6144735_ | Sr1 Ga6 Ag1 | Sr1 Ga6 Ag1 | P4/mmm | 123 | -0.000002 | 2026-02-19 10:55:55 | 1,064 | 4.752812 | 4.749847 | 3.595287 | 0.002965 | 1.15456 | 1.157525 | 1.157525 | -23.903994 | 5.520174 | 5.525283 | 2.443602 | -24.824066 | 0.002443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.538530819651046, 0.0029904255268892, 0.0006297951795659], [0.0035554989176285, 4.538584125984216, -0.0001598467480916], [-9.5540571612e-05, -0.0002912160304343, 7.909869810586125]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.600032192630205, -9.637924072829734e-05, 0.0004972505705873829], [0.0004762480709746643, 4.599907891065599, -0.00017066340115526918], [-0.0003356499814127552, -0.00031106495261089224, 7.978224351978726]], "pbc": [true... | 4.496353 | 5.525283 | [
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mtgn_3503588_Li6In1Rh1 | Li6 In1 Rh1 | Li12 In2 Rh2 | Amm2 | 38 | 0.002622 | 2026-02-19 10:41:08 | 1,064 | 2.671098 | 2.207861 | 2.093105 | 0.463237 | 0.114757 | 0.577993 | 0.577993 | -22.390767 | 4.551611 | 5.47933 | 5.654351 | -22.883148 | 0.016577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.41014670983536, 0.0032712214970801, -0.0006984324902328], [-0.0077617702632939, 5.199880876832276, -1.4213425947263507], [0.0037140909972237, -0.2857481480260915, 5.382845864857348]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4842755775204415, 0.004677386326829759, -0.0019036741752791332], [-0.006032023290010429, 5.362004613030671, -1.5446321249906978], [0.0023534504417448907, -0.371815549303936, 5.56746777100992]], "pbc": [true, true, tru... | 5.228431 | 5.654351 | [
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-0.033384... | 6 | 6 | 0.26416 | 1.395135 | 0.256315 | 1.324011 | mattergen | mattergen_base |
mtgn_813246_Er1Al1F6 | Er1 Al1 F6 | Er4 Al4 F24 | Fm-3m | 225 | -0.000003 | 2026-02-19 10:38:23 | 1,064 | 1.458189 | 1.457261 | 1.453481 | 0.000928 | 0.003781 | 0.004708 | 0.004708 | -51.976373 | 0.003909 | 0.003294 | 0.00258 | -50.433277 | 0.003898 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.906398661714222, -0.0126277098914879, 2.8137318775049107], [1.624449803689146, 4.613559918425754, 2.8125119368084928], [-0.0040883925699506, -0.0018649656048586, 5.624062245083631]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.877512231257873, -0.0016849157901394271, 2.81875329539531], [1.6250433798019037, 4.599030343175093, 2.8176794826939595], [-0.00342418053366719, -0.001163532935213252, 5.632897121724939]], "pbc": [true, true, true], "a... | 0.003261 | 0.003909 | [
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mtgn_6000755_ | Sr1 Mo1 F6 | Sr4 Mo4 F24 | Fm-3m | 225 | -0.000002 | 2026-02-19 11:49:12 | 1,064 | 1.482009 | 1.482077 | 1.481774 | 0.000068 | 0.000303 | 0.000236 | 0.000303 | -47.339974 | 0.007186 | 0.007253 | 0.007289 | -44.831882 | 0.001157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.366805897751735, -0.0041036039105985, 3.0950090442598293], [1.7950825060978568, 5.058526804159929, 3.100710189384088], [0.004922700718043, -0.0051631671743423, 6.197330668180314]], "pbc": [true, true, true], "a": 6.19... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.429539670289011, -0.00404440062790515, 3.131860705819226], [1.8159912056359078, 5.118326404485075, 3.137934657045612], [0.0044511517770252, -0.0052253809516189225, 6.272038379002008]], "pbc": [true, true, true], "a": ... | 0.007243 | 0.007289 | [
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mtgn_2933880_Rb1Re1F6 | Rb1 Re1 F6 | Rb3 Re3 F18 | R-3m | 166 | -0.000002 | 2026-02-19 10:37:15 | 1,064 | 1.607671 | 1.610652 | 1.60394 | 0.002981 | 0.006713 | 0.003731 | 0.006713 | -43.206681 | 0.014338 | 0.014156 | 0.014901 | -43.818764 | 0.005003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.176340324239832, -0.0156057503858859, -0.6609014621145793], [-0.7470411078901229, 5.124918632811185, -0.6662335856245262], [-0.0126539076275025, -0.0148852290782446, 5.224521304080315]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.228727184422452, 0.0049891758267522675, -0.6521006933398993], [-0.733820933459245, 5.177170856020933, -0.6555095965548838], [0.0023087090881938606, 0.004368760027524628, 5.273160459045397]], "pbc": [true, true, true],... | 0.014465 | 0.014901 | [
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-0.... | 6 | 6 | 0.316583 | 0.041296 | 0.312782 | 0.042226 | mattergen | mattergen_base |
mtgn_3413377_Sr1Ga6Pd1 | Sr1 Ga6 Pd1 | Sr1 Ga6 Pd1 | P4/mmm | 123 | -0.000001 | 2026-02-19 11:24:36 | 1,064 | 4.704784 | 4.686058 | 4.616267 | 0.018726 | 0.069791 | 0.088517 | 0.088517 | -27.836218 | 4.037858 | 4.041243 | 1.604283 | -28.538774 | 0.000622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417347322873556, 0.0031183529555597, -0.0021247962124779], [-0.0035427042500556, 4.416490889775144, -0.0013642129174904], [0.0040242989070392, 0.002619783190174, 8.050635053283871]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.461732045765117, 0.0029762522661854075, -0.001458416587549698], [-0.0037520242306534383, 4.461128793724299, -0.0011736753730875128], [0.005317982259737654, 0.0030201722039810493, 8.135579409951616]], "pbc": [true, tru... | 3.227795 | 4.041243 | [
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-0.023975... | 6 | 6 | 0.813599 | 1.047799 | 0.773685 | 0.988176 | mattergen | mattergen_base |
mtgn_6014283_ | Nb1 In1 Pd6 | Nb1 In1 Pd6 | P4/mmm | 123 | -0.000001 | 2026-02-19 12:19:46 | 1,064 | 6.691826 | 6.68896 | 6.882046 | 0.002865 | 0.193086 | 0.190221 | 0.193086 | -47.855328 | 4.511788 | 4.512615 | 3.050699 | -47.544701 | 0.002677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.937671315035408, -0.0057915074786546, 0.0038198495704239], [0.0055659120010151, 3.938060855436693, 0.004327349743912], [-0.0072270383245469, -0.0096133776734361, 7.916249202949843]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9944747603998816, -0.005764593465172893, 0.0037621645440590146], [0.005755630813247994, 3.994449908852097, 0.004711422093299442], [-0.007619858502565532, -0.009178785975128712, 8.095668056479775]], "pbc": [true, true,... | 4.025034 | 4.512615 | [
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0.0414698... | 6 | 6 | 0.801423 | 2.167416 | 0.73323 | 2.096745 | mattergen | mattergen_base |
mtgn_3065243_Ti6Ni1Rh1 | Ti6 Ni1 Rh1 | Ti6 Ni1 Rh1 | Pm-3 | 200 | 0.002632 | 2026-02-19 12:21:43 | 1,064 | 5.325792 | 5.318838 | 5.3115 | 0.006954 | 0.007337 | 0.014292 | 0.014292 | -61.654576 | 4.611004 | 4.618218 | 4.625812 | -62.897152 | 0.009514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.872811057095933, 0.005576182729746, -0.000538825890697], [-0.0061245361003195, 4.872970959610393, -0.0054466868489109], [0.0011064454993202, 0.0035846962195085, 4.873460979178479]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9799246668677775, 0.004600901219836976, -0.0005024641435958687], [-0.007356583809039091, 4.979718879232878, -0.006491065069473999], [0.0011792017390143499, 0.002737640406024444, 4.9802324640216575]], "pbc": [true, tru... | 4.618345 | 4.625812 | [
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-0.09643... | 6 | 6 | 0.367874 | 2.549329 | 0.36003 | 2.477731 | mattergen | mattergen_base |
mtgn_4130338_ReOsO6 | Re1 Os1 O6 | Re4 Os4 O24 | Fm-3m | 225 | -0.000001 | 2026-02-19 13:08:08 | 1,064 | 3.347148 | 3.347529 | 3.348108 | 0.00038 | 0.000579 | 0.000959 | 0.000959 | -63.575589 | 0.562763 | 0.562893 | 0.563139 | -63.81234 | 0.001063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.623797550289034, -0.0022271280238694, 2.6743987540097796], [1.54198536743726, 4.359715071016682, 2.673398080658647], [-0.0036037344425002, -0.0012624790167727, 5.342030739826745]], "pbc": [true, true, true], "a": 5.34... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634107365124328, -0.002276247633293505, 2.6804102712749223], [1.5454071203970796, 4.369555630085083, 2.6793639239807274], [-0.0034422041405777894, -0.0011987708001627228, 5.35374547955092]], "pbc": [true, true, true],... | 0.562931 | 0.563139 | [
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-0.10707... | 6 | 6 | 0.304753 | 0.245594 | 0.3032 | 0.230714 | mattergen | mattergen_base |
mtgn_6044870_ | Pr1 Ga6 Pt1 | Pr1 Ga6 Pt1 | P4/mmm | 123 | -0.000001 | 2026-02-19 12:41:13 | 1,064 | 4.798192 | 4.800213 | 4.803376 | 0.002021 | 0.003163 | 0.005185 | 0.005185 | -34.406486 | 4.453386 | 4.457583 | 3.606442 | -33.244183 | 0.005249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3002255459479795, 0.0120742058595182, 0.0079630286758722], [0.0114835743877609, 4.3017357158186735, -0.008124223597239], [0.0155752379388089, -0.0155076889230957, 8.060842825432296]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.383113097622681, 0.00030931938328297736, -0.00017886282517744066], [-0.00029645181032467155, 4.383835446563409, 0.0003304699218043527], [0.00041765151883390764, 0.0002245189444643023, 8.114891897162716]], "pbc": [true... | 4.17247 | 4.457583 | [
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mtgn_6152790_ | Ca1 Ga6 Pd1 | Ca1 Ga6 Pd1 | P4/mmm | 123 | -0 | 2026-02-19 13:29:52 | 1,064 | 4.614659 | 4.61626 | 4.189827 | 0.001601 | 0.426433 | 0.424832 | 0.426433 | -27.85096 | 3.927744 | 3.893412 | 1.493403 | -28.603924 | 0.002316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353707262758183, 0.0009247340478958, -0.0010002133396064], [-0.0006890392401755, 4.35290076165998, 0.0004412217009483], [-0.0019165166258274, -0.0010335975421371, 8.055833194758717]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.388939124114191, 0.001321499698998602, -1.4078633936270885e-05], [-0.00030531909134169963, 4.388413789177667, 0.000704066413468874], [-9.481451084645692e-05, -0.0005620205009844068, 8.117342011686942]], "pbc": [true, ... | 3.104853 | 3.927744 | [
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mtgn_3575570_Sn1Pd6Pb1 | Sn1 Pd6 Pb1 | Sn1 Pd6 Pb1 | P4/mmm | 123 | -0.000001 | 2026-02-19 13:04:30 | 1,064 | 8.126121 | 8.128128 | 8.263853 | 0.002008 | 0.135724 | 0.137732 | 0.137732 | -41.813917 | 3.317942 | 3.316274 | 3.357538 | -41.797653 | 0.000934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.015093143506522, 0.0044259173877003, -0.0031266343861858], [-0.0039898108133241, 4.014599484180999, -0.0076317605843659], [0.0051498573459383, 0.0155425579429447, 8.026905858427542]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.085533209246137, 0.003507838279180996, -0.0034705157360267573], [-0.005055465553363265, 4.084735870234847, -0.009292314910745367], [0.004661152965592793, 0.012757272141099132, 8.166750975511063]], "pbc": [true, true, ... | 3.330585 | 3.357538 | [
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0.058187... | 6 | 6 | 0.753341 | 1.687192 | 0.724306 | 1.555578 | mattergen | mattergen_base |
cd-251119-13f5936eaf4e4a0ab3b56e43ca2f85a6 | K1 Na1 Se6 | K1 Na1 Se6 | P1 | 1 | 0.002627 | 2026-02-19 12:42:54 | 1,064 | 3.28767 | 2.780504 | 2.557267 | 0.507167 | 0.223236 | 0.730403 | 0.730403 | -26.607063 | 0.576001 | 0.286009 | 0.245594 | -26.510721 | 0.047172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.421206751222501, -0.0475863986724877, 0.0186191642702328], [-0.1707424061636142, 6.237383693447854, -0.1576408119876873], [-0.009369482849191, -0.128937515929204, 8.929868883067256]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.347198553409737,0.0,0.02359215452837348],[-0.10108644902864086,6.572663708734997,-0.06696664435922565],[0.0,0.0,9.17171849]],"pbc":[true,true,true],"a":4.34726257,"b":6.57378211,"c":9.17171849,"alpha":90.58367807,"beta":89.68... | 0.369201 | 0.576001 | [
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0.00922... | 1 | 1 | 0.637143 | 0.274495 | 0.655551 | 0.244382 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_6204049_ | Mg6 Tl1 Cd1 | Mg6 Tl1 Cd1 | P-6m2 | 187 | -0.000001 | 2026-02-19 12:40:46 | 1,064 | 4.137725 | 6.800113 | 6.797301 | 2.662388 | 0.002812 | 2.659576 | 2.662388 | -12.396951 | 2.991717 | 7.848569 | 7.842959 | -13.073376 | 0.001556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.165923270441888, 0.0001384114866753, -0.004850832653564], [-0.0029679891473731, 5.389936928287027, -3.1195433300257065], [0.006211843101441, 0.0060911845889631, 6.226888333920295]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.181215486956465, 2.3411624230720364e-05, -0.005047536270878196], [-0.003051233013164517, 5.5184493661902865, -3.1935725277396854], [0.006134855790140477, 0.00645450779149163, 6.375034313037822]], "pbc": [true, true, t... | 6.227748 | 7.848569 | [
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-0.0304... | 6 | 6 | 0.218143 | 0.739611 | 0.247352 | 0.668632 | mattergen | mattergen_base |
mtgn_4160869_YGa6Cu | Y1 Ga6 Cu1 | Y1 Ga6 Cu1 | P4/mmm | 123 | 0.002632 | 2026-02-19 12:48:37 | 1,064 | 4.380282 | 4.378303 | 5.032276 | 0.001979 | 0.653973 | 0.651994 | 0.653973 | -29.795255 | 2.084124 | 2.083947 | 4.115544 | -30.928131 | 0.003026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.33173160876, 0.0007773957211936, -0.0002487771349204], [-0.0008738428230294, 4.331941407846893, -0.0019527076466806], [0.0002309843231942, 0.0042655389366534, 7.6785917089140145]], "pbc": [true, true, true], "a": 4.33... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341616599548739, 0.00111999856919879, 0.0001738657693285139], [-0.000535234785649963, 4.3421402170576355, -0.0021014724572436185], [0.000991310842486353, 0.00410336315283012, 7.878942569454107]], "pbc": [true, true, t... | 2.761205 | 4.115544 | [
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-0.035754789... | 6 | 6 | 0.695301 | 1.275748 | 0.677192 | 1.161359 | mattergen | mattergen_base |
mtgn_3347477_V1Pd6Au1 | V1 Pd6 Au1 | V1 Pd6 Au1 | P4/mmm | 123 | -0.000001 | 2026-02-19 13:25:17 | 1,064 | 5.642999 | 5.642284 | 7.000503 | 0.000715 | 1.358219 | 1.357504 | 1.358219 | -44.845346 | 5.439369 | 5.442708 | 4.142359 | -44.90036 | 0.00159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8866805658797077, 0.0034969716047215, -0.0025224766841699], [-0.0043629123742148, 3.8872158381598845, -0.0019934611524657], [0.0061260033776815, 0.0029216104934747, 7.725581263128196]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9638546815354365, 0.004006295764327068, -0.00288708539151143], [-0.004009501612863731, 3.9648052712257793, -0.0017066387793502], [0.00561456466289716, 0.0036242568739972975, 7.869216910686415]], "pbc": [true, true, tr... | 5.008145 | 5.442708 | [
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0.0524712... | 6 | 6 | 0.971876 | 3.094265 | 1.017905 | 2.955772 | mattergen | mattergen_base |
mtgn_6004290_ | Na1 As1 F6 | Na4 As4 F24 | Fm-3m | 225 | -0 | 2026-02-19 13:31:59 | 1,064 | 1.386831 | 1.386687 | 1.386759 | 0.000144 | 0.000072 | 0.000072 | 0.000144 | -35.809855 | 0.000613 | 0.000613 | 0.000613 | -36.207691 | 0.010991 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9086461462418916, 0.0011666387736005, 2.841828176380469], [1.6363571523868432, 4.630777184168041, 2.841439105053757], [-0.0023838002498722, -0.0019941971806663, 5.672700694254815]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.011244992028487, 0.001027427993891654, 2.9016683703309285], [1.670431764514516, 4.724518961109231, 2.9012271803358143], [-0.00108850753515092, -0.0011376781979141215, 5.789826206311622]], "pbc": [true, true, true], "a... | 0.000613 | 0.000613 | [
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mtgn_5571451_SrCrF6 | Sr1 Cr1 F6 | Sr4 Cr4 F24 | Fm-3m | 225 | -0.000001 | 2026-02-19 13:36:02 | 1,064 | 1.580759 | 1.581202 | 1.581202 | 0.000443 | 0 | 0.000443 | 0.000443 | -46.156123 | 0.009964 | 0.009961 | 0.009992 | -44.397892 | 0.000403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197988719643835, -0.012257773294633, 3.0031514783388644], [1.7435214469585527, 4.898472279852003, 3.0032656414622654], [0.0028834474855473, 0.0016823349517496, 6.00520045401093]], "pbc": [true, true, true], "a": 6.003... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.257680564519224, -0.010722791802668555, 3.03563938044595], [1.7650659482315383, 4.953024026288988, 3.035846389425259], [0.0024281682783187197, 0.0014698487282604083, 6.071010069312446]], "pbc": [true, true, true], "a"... | 0.009972 | 0.009992 | [
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mtgn_3446886_Ba1Hf1F6 | Ba1 Hf1 F6 | Ba4 Hf4 F24 | Fm-3m | 225 | -0 | 2026-02-19 13:50:06 | 1,064 | 1.398106 | 1.398285 | 1.398392 | 0.000179 | 0.000107 | 0.000286 | 0.000286 | -53.929599 | 0.000572 | 0.000572 | 0.000572 | -54.335293 | 0.000754 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.643152299446045, -0.0058102454263535, 3.261711526640078], [1.8885751566336324, 5.325779812928269, 3.264583521794809], [-0.0035117897111752, -0.006091313552152, 6.532517332446628]], "pbc": [true, true, true], "a": 6.51... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.664671688651335, -0.005398164716877036, 3.2724917741333073], [1.8960841024175652, 5.346247185363906, 3.27555138614182], [-0.0043839331305565565, -0.006501839318019699, 6.555591916375191]], "pbc": [true, true, true], "... | 0.000572 | 0.000572 | [
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mtgn_4190668_CsIrF6 | Cs1 Ir1 F6 | Cs3 Ir3 F18 | R-3m | 166 | -0 | 2026-02-19 13:53:04 | 1,064 | 1.731519 | 1.742238 | 1.732525 | 0.010719 | 0.009713 | 0.001007 | 0.010719 | -36.133408 | 0.018914 | 0.017133 | 0.018557 | -36.710678 | 0.004871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3527331156766325, 0.0040103927697216, -0.6787476925514057], [-0.7752816286815069, 5.300767515120473, -0.6794950593088285], [0.0028019010518297, 0.0055416631703477, 5.3967962371280604]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.396456459362046, 0.010960468725490701, -0.675936191108536], [-0.7751823229682956, 5.345853803124701, -0.6800170174662628], [0.010550973085084302, 0.011130751919211866, 5.435331727977939]], "pbc": [true, true, true], "... | 0.018201 | 0.018914 | [
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-0.09... | 6 | 6 | 0.335905 | 0.019089 | 0.32572 | 0.019177 | mattergen | mattergen_base |
mtgn_6117350_ | Y1 Cr1 F6 | Y4 Cr4 F24 | Fm-3m | 225 | -0.000001 | 2026-02-19 13:49:55 | 1,064 | 1.546674 | 1.54661 | 1.546804 | 0.000065 | 0.000194 | 0.000129 | 0.000194 | -53.803648 | 0.001358 | 0.001358 | 0.001358 | -52.748009 | 0.000844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.030138109045361, 0.0001231136150783, 2.9077476563275217], [1.67737648702901, 4.742230476947049, 2.906328329515284], [-0.0013917509384375, 0.0004955068464933, 5.8110494081584365]], "pbc": [true, true, true], "a": 5.810... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.066570612153054, 0.00043422947377240207, 2.9290082287604315], [1.6897948706134769, 4.776453788114759, 2.927618459185423], [-0.0011606847256167925, 0.0007182311987099693, 5.853120891791304]], "pbc": [true, true, true],... | 0.001358 | 0.001358 | [
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-0.118... | 0 | 0 | 0.247901 | 0.210243 | 0.247354 | 0.241693 | mattergen | mattergen_base |
mtgn_6209704_ | Cd1 Fe1 Pd6 | Cd1 Fe1 Pd6 | P4/mmm | 123 | -0 | 2026-02-19 14:02:54 | 1,064 | 3.917184 | 3.918205 | 3.993036 | 0.001021 | 0.074831 | 0.075852 | 0.075852 | -41.5564 | 7.277268 | 7.2761 | 6.713876 | -41.95998 | 0.000729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9160849694286073, -0.0067906034434125, 0.0030818319441417], [0.007120516944029, 3.9162434883966744, 0.001204784918414], [-0.0064730332306501, -0.0023432006215851, 7.798383431157051]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9747696567877764, -0.007051747563739121, 0.0032512210586837474], [0.0070675433925599645, 3.97470317400442, 0.0011286595040348995], [-0.006330482918804377, -0.0025678638726131303, 7.9219650517014095]], "pbc": [true, tr... | 7.089081 | 7.277268 | [
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0.052158... | 6 | 6 | 0.814409 | 2.632018 | 0.815078 | 2.58604 | mattergen | mattergen_base |
mtgn_6009119_ | Ca1 Ir1 F6 | Ca4 Ir4 F24 | Fm-3m | 225 | -0 | 2026-02-19 14:08:38 | 1,064 | 1.528824 | 1.528269 | 1.528661 | 0.000555 | 0.000392 | 0.000163 | 0.000555 | -40.793996 | 0.014292 | 0.014363 | 0.014326 | -41.422546 | 0.002157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.139534677567027, 0.0048903066707402, 2.973551468967072], [1.707074996401534, 4.8451727454629845, 2.970331067526543], [-0.0029480638950598, 0.0002565545010854, 5.935024268721283]], "pbc": [true, true, true], "a": 5.937... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.176782807189029, 0.005098433892334372, 2.994681922419048], [1.7195048350321132, 4.878536558497841, 2.9916226574815052], [-0.002479549597617946, 0.0008307030717702061, 5.9763516737050795]], "pbc": [true, true, true], "... | 0.014327 | 0.014363 | [
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mtgn_6131332_ | Ce1 Cd1 F6 | Ce4 Cd4 F24 | Fm-3m | 225 | -0 | 2026-02-19 14:09:55 | 1,064 | 1.615431 | 1.615369 | 1.615678 | 0.000062 | 0.000309 | 0.000248 | 0.000309 | -42.73479 | 0.003993 | 0.003993 | 0.003992 | -43.430264 | 0.000805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.405741183498547, -0.0037454683653206, 3.1210946801923862], [1.8083349857167585, 5.092027610228627, 3.12651731239945], [0.0035326511924145, -0.0039058409012997, 6.245937961770526]], "pbc": [true, true, true], "a": 6.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.434129626842672, -0.0033163252273713806, 3.138005084155992], [1.818126737331219, 5.119134362391466, 3.1436784701570577], [0.003329888835091566, -0.003811418601046965, 6.280162001675799]], "pbc": [true, true, true], "a... | 0.003993 | 0.003993 | [
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... | 6 | 6 | 0.027399 | -0.13078 | 0.029563 | -0.12644 | mattergen | mattergen_base |
mtgn_3244660_Lu1Ga1F6 | Lu1 Ga1 F6 | Lu4 Ga4 F24 | Fm-3m | 225 | -0 | 2026-02-19 14:13:40 | 1,064 | 1.458081 | 1.458081 | 1.45815 | 0 | 0.000069 | 0.000069 | 0.000069 | -45.056294 | 0.000652 | 0.000652 | 0.000652 | -46.082127 | 0.003469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.969921282718547, -0.0027270070520963, 2.8748379748425594], [1.656890380157599, 4.6855146115822945, 2.8755334112770363], [-0.0041221411884307, -0.0031918996881016, 5.7419154149839695]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9351829458034295, -0.0020473903366131667, 2.8565372776317357], [1.6461093638490405, 4.65216424313827, 2.8569208392450416], [-0.002787488415323718, -0.0026227300077762685, 5.703105680379502]], "pbc": [true, true, true]... | 0.000652 | 0.000652 | [
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mtgn_5570082_HfSnF6 | Hf1 Sn1 F6 | Hf4 Sn4 F24 | Fm-3m | 225 | 0 | 2026-02-19 14:22:27 | 1,064 | 1.565919 | 1.565856 | 1.565919 | 0.000064 | 0.000064 | 0 | 0.000064 | -50.749088 | 0.001884 | 0.001884 | 0.001884 | -51.232582 | 0.003331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.392154289726118, -0.0045035801955509, 3.1190097144965625], [1.8081630633026873, 5.082073134384714, 3.1152284918656963], [-9.0815855029e-05, 0.0035027246221504, 6.229654043008905]], "pbc": [true, true, true], "a": 6.22... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.428817783171865, -0.00579574713807424, 3.1415904784203916], [1.8195162174149495, 5.115966207035757, 3.1373525640358886], [-0.0003058583886452455, 0.0028503626607685015, 6.275123159219187]], "pbc": [true, true, true], ... | 0.001884 | 0.001884 | [
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mtgn_5573233_HfPbF6 | Hf1 Pb1 F6 | Hf4 Pb4 F24 | Fm-3m | 225 | 0 | 2026-02-19 14:18:31 | 1,064 | 1.502598 | 1.502465 | 1.502665 | 0.000133 | 0.0002 | 0.000067 | 0.0002 | -51.082217 | 0.001198 | 0.001198 | 0.001198 | -51.497604 | 0.003549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.446803739065264, 0.0045011522789624, 3.15760945029377], [1.8100439156141102, 5.142862026210018, 3.1507100806832145], [-0.0087897029306546, 0.002843950977527, 6.296003020180166]], "pbc": [true, true, true], "a": 6.2958... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.489680375604006, 0.004065244470414707, 3.182340378385584], [1.8238024758476363, 5.182115863061774, 3.175466458810618], [-0.009131752985737405, 0.002771660068118222, 6.345784857145477]], "pbc": [true, true, true], "a":... | 0.001198 | 0.001198 | [
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mtgn_5574790_GdAlF6 | Gd1 Al1 F6 | Gd4 Al4 F24 | Fm-3m | 225 | 0 | 2026-02-19 15:00:54 | 1,064 | 1.43875 | 1.438819 | 1.438819 | 0.00007 | 0 | 0.00007 | 0.00007 | -59.106363 | 0.000626 | 0.000626 | 0.000626 | -59.536812 | 0.000329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.955844203679354, 0.0007833344619743, 2.865298995567555], [1.6509777205044638, 4.673832658326692, 2.865677355814359], [-0.001153728136236, -0.0007737874919742, 5.723764511349791]], "pbc": [true, true, true], "a": 5.724... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9690851367622955, 0.0004776232765422669, 2.872831978413037], [1.6552028652539879, 4.685991349296552, 2.8730308848793165], [-0.0009300035716894234, -0.0008363605002419767, 5.738420289659378]], "pbc": [true, true, true]... | 0.000626 | 0.000626 | [
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mtgn_5571329_CeZnF6 | Ce1 Zn1 F6 | Ce4 Zn4 F24 | Fm-3m | 225 | 0 | 2026-02-19 14:52:07 | 1,064 | 1.709953 | 1.710128 | 1.709631 | 0.000175 | 0.000497 | 0.000322 | 0.000497 | -43.413779 | 0.006228 | 0.006228 | 0.0062 | -44.111759 | 0.001165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.156517702837518, 0.002330195602399, 2.971682970039508], [1.7158573158582944, 4.8621395086492605, 2.9744958992290513], [0.0029599264322706, -0.0013932712039385, 5.951344817522102]], "pbc": [true, true, true], "a": 5.95... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.18142581326304, 0.0019984507897744617, 2.9854371983156005], [1.7237150679538868, 4.886134183230785, 2.9884486410689552], [0.002592370665345936, -0.0014440917399263734, 5.97955299253907]], "pbc": [true, true, true], "a... | 0.006219 | 0.006228 | [
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mtgn_5571042_CeMgF6 | Ce1 Mg1 F6 | Ce4 Mg4 F24 | Fm-3m | 225 | 0 | 2026-02-19 14:46:20 | 1,064 | 1.589124 | 1.589218 | 1.589092 | 0.000094 | 0.000126 | 0.000031 | 0.000126 | -47.597092 | 0.003681 | 0.003681 | 0.003681 | -48.126827 | 0.001381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.102739540120473, -0.0002997630025356, 2.945985751856002], [1.7014622558297667, 4.811201350137121, 2.9451008298006918], [0.0001911274332966, 0.0010312951937093, 5.8922775700561045]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.135489580848761, 0.00021944530117298406, 2.9646183773254604], [1.712971784903849, 4.841767612667293, 2.9635580652958895], [0.00031050566379034624, 0.0009133446012599304, 5.9293402506522295]], "pbc": [true, true, true]... | 0.003681 | 0.003681 | [
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mtgn_5570858_HfMgF6 | Hf1 Mg1 F6 | Hf4 Mg4 F24 | Fm-3m | 225 | 0 | 2026-02-19 15:07:51 | 1,064 | 1.434015 | 1.434015 | 1.433981 | 0 | 0.000035 | 0.000035 | 0.000035 | -52.446161 | 0.000628 | 0.000628 | 0.000628 | -52.832363 | 0.002081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.888391209882819, -0.0001873709939623, 2.823274154233674], [1.6296574193237272, 4.608760732711436, 2.8227425325974336], [0.0002369937063925, 0.0001808036644981, 5.644655439610002]], "pbc": [true, true, true], "a": 5.64... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912188450056717, 0.0009351974377106124, 2.8358246133022735], [1.6380133022807308, 4.631035540947723, 2.8363930613019814], [-0.0008167170965187463, 0.0007863947643250695, 5.671574119831306]], "pbc": [true, true, true],... | 0.000628 | 0.000628 | [
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mtgn_994900_Hf1Mn1F6 | Hf1 Mn1 F6 | Hf4 Mn4 F24 | Fm-3m | 225 | 0 | 2026-02-19 15:57:56 | 1,064 | 1.480439 | 1.480372 | 1.480541 | 0.000068 | 0.000169 | 0.000101 | 0.000169 | -56.281096 | 0.000946 | 0.000946 | 0.000946 | -56.193184 | 0.003235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.04077399978969, -0.0049668096551061, 2.917351890080182], [1.684589358864242, 4.75027543657192, 2.919298109750084], [-0.0018170851368853, -0.0032940694771197, 5.825094238640735]], "pbc": [true, true, true], "a": 5.8241... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.07382664476197, -0.00444370578601705, 2.9376062994267276], [1.6961793567523535, 4.780042186807995, 2.939528517095331], [-0.0013342500675165149, -0.003010989688285727, 5.864681448221294]], "pbc": [true, true, true], "a... | 0.000946 | 0.000946 | [
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-0.08852346... | 0 | 0 | 0.402601 | 0.535111 | 0.399828 | 0.564823 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_5573461_YFeF6 | Y1 Fe1 F6 | Y4 Fe4 F24 | Fm-3m | 225 | -0 | 2026-02-19 15:21:18 | 1,064 | 1.596397 | 1.597266 | 1.591842 | 0.00087 | 0.005424 | 0.004554 | 0.005424 | -49.253413 | 0.016788 | 0.016121 | 0.019035 | -49.70314 | 0.01068 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.943301694430005, -0.0155613198375601, 2.829003484894673], [1.633102279821621, 4.664024306699682, 2.8310731747901197], [-0.0212199166129836, -0.0167620892050565, 5.695022268433606]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.078583018119985, -0.0017348156114430158, 2.9303512416115454], [1.6914108015223317, 4.785844836814763, 2.932118452226638], [-0.0007522071150870217, -0.00276075527742645, 5.862269256990986]], "pbc": [true, true, true], ... | 0.017315 | 0.019035 | [
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-0.1... | 6 | 6 | -0.103672 | -0.02968 | -0.086895 | 0.002857 | mattergen | space_group |
mtgn_4139424_ErMgPd6 | Er1 Mg1 Pd6 | Er1 Mg1 Pd6 | P4/mmm | 123 | 0.002636 | 2026-02-19 15:41:05 | 1,064 | 3.22517 | 3.255628 | 4.281789 | 0.030458 | 1.026161 | 1.056618 | 1.056618 | -45.22453 | 3.582447 | 3.670751 | 3.661928 | -42.663815 | 0.002446 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9925435571641668, -0.004449094302952, 0.0062248340792471], [0.0029395195815872, 3.9963737499485235, 0.0070457179305802], [-0.0113333921574519, -0.0144751833183662, 7.947071593771491]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061796104534147, -0.003761187983043793, 0.006094012343231674], [0.0037509701897895224, 4.062101105123279, 0.007309553552198233], [-0.01193781232465788, -0.014343622444356578, 8.036515028888171]], "pbc": [true, true, t... | 3.638375 | 3.670751 | [
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0.027... | 6 | 6 | 0.313895 | 1.869452 | 0.339164 | 1.876609 | mattergen | mattergen_base |
mtgn_3543766_Ba1Co1F6 | Ba1 Co1 F6 | Ba3 Co3 F18 | R-3m | 166 | 0 | 2026-02-19 15:54:34 | 1,064 | 1.960555 | 1.962951 | 1.958847 | 0.002396 | 0.004104 | 0.001707 | 0.004104 | -40.078961 | 0.066894 | 0.058967 | 0.071292 | -38.567352 | 0.006062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.814127457397698, 0.0415549385520746, -0.7675332575055739], [-0.9047231245364795, 4.73029695013759, -0.7614458358483661], [0.034884468883036, 0.036396319697004, 4.875245711812183]], "pbc": [true, true, true], "a": 4.87... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.857238852007035, 0.03177418292500648, -0.7838884862529653], [-0.9229043189537042, 4.772932726075078, -0.7783061297985024], [0.025919683093251905, 0.024828028368266804, 4.920752617164219]], "pbc": [true, true, true], "... | 0.065718 | 0.071292 | [
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-0.13... | 6 | 6 | 0.140762 | 0.121099 | 0.13134 | 0.121673 | mattergen | mattergen_base |
mtgn_3358828_Ir1Pt1Rh6 | Ir1 Pt1 Rh6 | Ir1 Pt1 Rh6 | P4/mmm | 123 | 0 | 2026-02-19 15:30:05 | 1,064 | 5.020113 | 5.019732 | 5.141312 | 0.000381 | 0.12158 | 0.1212 | 0.12158 | -58.771604 | 3.525001 | 3.525338 | 4.070994 | -59.109192 | 0.000544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8064722939923614, -0.0003165323098098, 0.0007541484291706], [0.0004504409156467, 3.8064413733771545, 0.0011541705426217], [-0.0021400884629787, -0.0028983109802164, 7.621041718773899]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.869723229533754, -0.0003643881650795407, 0.0010223682604630004], [0.0004153784809606311, 3.869994334893145, 0.0014744240369035332], [-0.0016640329934082627, -0.0023447565717835185, 7.750022689173582]], "pbc": [true, t... | 3.707111 | 4.070994 | [
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0.15783678547... | 6 | 6 | 0.908807 | 2.456316 | 0.940358 | 2.594377 | mattergen | mattergen_base |
mtgn_4137841_GaCu6Ge | Ga1 Cu6 Ge1 | Ga1 Cu6 Ge1 | P-6m2 | 187 | 0 | 2026-02-19 15:50:33 | 1,064 | 4.025053 | 3.062151 | 3.059154 | 0.962903 | 0.002996 | 0.965899 | 0.965899 | -29.954222 | 3.662274 | 5.079583 | 5.0808 | -32.622684 | 0.001678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283188504614266, 0.0007954417937507, -0.0013404078246014], [-0.0018324790058383, 4.444945391487868, -2.56502064264664], [0.0015461681353017, -0.0013883210508156, 5.132120082249791]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254414103344455, 0.0007932568076200363, -0.0014329120797696542], [-0.001800644509604189, 4.540009529018577, -2.6197453656660827], [0.0014612227044349627, -0.0013038223698286287, 5.241811802958979]], "pbc": [true, true... | 4.607552 | 5.0808 | [
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-0.0765... | 6 | 6 | 0.827555 | 1.832174 | 0.801821 | 1.654409 | mattergen | mattergen_base |
mtgn_6188248_ | La1 Al6 Pd1 | La1 Al6 Pd1 | P4/mmm | 123 | 0 | 2026-02-19 15:33:24 | 1,064 | 4.208949 | 4.206178 | 7.16332 | 0.002772 | 2.957142 | 2.95437 | 2.957142 | -36.570569 | 4.366149 | 4.371605 | 4.051006 | -36.575333 | 0.000999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.301994895870345, 0.0039402351357319, -0.0011661797354058], [-0.0027190386616925, 4.302174195490642, -0.0020600892180489], [0.002500469452531, 0.0045655815649135, 8.27067640709285]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347000854129449, 0.003585922468273111, -0.0009191391235968383], [-0.0031439366389018385, 4.347981754729599, -0.0021988751610988928], [0.003023979502753672, 0.004387313965225078, 8.354388984930361]], "pbc": [true, true... | 4.26292 | 4.371605 | [
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0.09208974... | 6 | 6 | 0.179548 | 0.6368 | 0.181695 | 0.631145 | mattergen | mattergen_base |
mtgn_3570045_Hf1Fe1F6 | Hf1 Fe1 F6 | Hf4 Fe4 F24 | Fm-3m | 225 | 0 | 2026-02-19 15:17:01 | 1,064 | 1.523914 | 1.517403 | 1.510665 | 0.006512 | 0.006738 | 0.01325 | 0.01325 | -54.066972 | 0.003872 | 0.003262 | 0.00278 | -53.615959 | 0.007705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9948018493103925, 0.0097750941762984, -2.841471427635197], [-3.306312142086925, 4.701340423820458, -0.0614413688684478], [0.0103502560055644, -0.0128844926154877, 5.747989853317753]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0210015860903106, -0.022358161991357046, -2.884866318216928], [-3.3305559553760244, 4.739267533901072, -0.021178025351843762], [-0.013670553667906113, 0.019883881774000578, 5.793452632008448]], "pbc": [true, true, tru... | 0.003305 | 0.003872 | [
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mtgn_3520719_Nb1Pd6Au1 | Nb1 Pd6 Au1 | Nb1 Pd6 Au1 | P4/mmm | 123 | 0 | 2026-02-19 15:39:23 | 1,064 | 5.513043 | 5.512783 | 6.087193 | 0.00026 | 0.57441 | 0.57415 | 0.57441 | -47.184478 | 3.79296 | 3.792159 | 4.2423 | -46.74543 | 0.002091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.924521726712009, -0.0023422779792036, 0.0022611363289131], [0.0022312325346536, 3.924544099012046, 0.001037680863268], [-0.0045585391776835, -0.0015790858144785, 7.863244705591605]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.997224115814376, -0.0023337036172587865, 0.0023127162525070073], [0.0023246455192645343, 3.99722189809802, 0.0008275312310372447], [-0.004609040655350132, -0.002061965258700642, 7.983377886639776]], "pbc": [true, true... | 3.942473 | 4.2423 | [
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0.07261398... | 6 | 6 | 1.133287 | 2.768164 | 1.094795 | 2.708698 | mattergen | mattergen_base |
mtgn_6037179_ | Cr1 Pd1 Pt6 | Cr1 Pd1 Pt6 | P4/mmm | 123 | 0 | 2026-02-19 16:34:32 | 1,064 | 4.212839 | 4.213118 | 6.278764 | 0.000279 | 2.065646 | 2.065925 | 2.065925 | -51.944401 | 8.757894 | 8.757754 | 8.709 | -52.412647 | 0.003852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8719814301699285, -0.0003056988000441, -0.0001893197273055], [0.0002678510726353, 3.8719425391634776, -0.0004902637094468], [0.0003268234070926, 0.0009412634064848, 7.7302186375892035]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.936854211927032, -0.00028087447448899873, -0.000119983973153914], [0.00030226410063433784, 3.9367157697812263, -0.0006166867736715962], [0.00047747770762737566, 0.0007257259034314429, 7.894261637826396]], "pbc": [true... | 8.741549 | 8.757894 | [
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0.118589417314... | 6 | 6 | 0.883262 | 5.445497 | 0.909678 | 5.52648 | mattergen | mattergen_base |
mtgn_5577122_ErGaF6 | Er1 Ga1 F6 | Er4 Ga4 F24 | Fm-3m | 225 | 0 | 2026-02-19 16:13:41 | 1,064 | 1.470278 | 1.470312 | 1.470654 | 0.000034 | 0.000342 | 0.000376 | 0.000376 | -47.587506 | 0.004183 | 0.004013 | 0.004726 | -45.988052 | 0.00251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.012175516552851, 0.0216411146356601, 2.920350627537768], [1.684588812270175, 4.722823069524501, 2.9210667887152817], [0.0231558073787084, 0.0167791064636689, 5.804784119514315]], "pbc": [true, true, true], "a": 5.8009... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985271352555864, 0.002733676542848393, 2.87545483150963], [1.658076557751155, 4.700494678484079, 2.8756799638314336], [0.00047146067177482266, 0.00015469216872109818, 5.754325839770018]], "pbc": [true, true, true], "a... | 0.004307 | 0.004726 | [
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-0.12883543... | 0 | 0 | 0.337196 | -0.066881 | 0.335595 | -0.072458 | mattergen | space_group |
mtgn_4078460_LiBeCu6 | Li1 Be1 Cu6 | Li2 Be2 Cu12 | Cmmm | 65 | 0.002648 | 2026-02-19 16:12:31 | 1,064 | 1.068265 | 3.926767 | 2.52153 | 2.858502 | 1.405237 | 1.453265 | 2.858502 | -28.166623 | 6.576784 | 4.312377 | 4.258546 | -30.478752 | 0.014604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5276648416321055, 0.0010288082058716, -0.000356763338318], [-0.0025646344188812, 5.51183309612758, -2.7380637972564137], [0.0007202395660469, 0.1900150658295693, 6.153135651013543]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6053826610402977, 0.0010350973358260844, -0.0002466818480547847], [-0.0028349096463350233, 5.567208116380071, -3.130259808375611], [0.0011806046094775655, -0.12723586361702124, 6.393603999716196]], "pbc": [true, true,... | 5.049236 | 6.576784 | [
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mtgn_3547853_Ho1Al1F6 | Ho1 Al1 F6 | Ho4 Al4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 16:35:08 | 1,064 | 1.457293 | 1.457156 | 1.45743 | 0.000137 | 0.000274 | 0.000137 | 0.000274 | -53.40957 | 0.001613 | 0.001613 | 0.001612 | -50.407425 | 0.00287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.903482976707056, -0.0017333964995426, 2.8354395211839476], [1.6354971004510612, 4.62160491215724, 2.8349675720552394], [-0.0028400782038872, -0.0016211030939677, 5.665288897315921]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.894484702627863, -0.0014948659840438373, 2.8306470642722443], [1.6326566212844769, 4.612925004152532, 2.830281324203087], [-0.002418563503498827, -0.0011946968779452188, 5.654993598271677]], "pbc": [true, true, true],... | 0.001613 | 0.001613 | [
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mtgn_5578674_LiTaF6 | Li1 Ta1 F6 | Li4 Ta4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 16:22:12 | 1,064 | 1.536555 | 1.536555 | 1.536555 | 0 | 0 | 0 | 0 | -50.601256 | 0.001171 | 0.001171 | 0.001171 | -51.077335 | 0.006938 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8225422667410776, 0.0005958118884065, 2.784442465193248], [1.6047658400588976, 4.548596648668271, 2.783817350094217], [-0.0011073126817629, 0.0001104146309114, 5.5705864286582045]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.883941058971414, -0.0005849687492170567, 2.821270120684046], [1.6242107631436937, 4.607903607823921, 2.820403647255777], [-0.0004915973676873432, 0.00027205973814253614, 5.643173610733243]], "pbc": [true, true, true],... | 0.001171 | 0.001171 | [
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mtgn_6160610_ | K1 Ta1 F6 | K4 Ta4 F24 | Fm-3m | 225 | 0 | 2026-02-19 16:25:31 | 1,064 | 1.404991 | 1.405063 | 1.405027 | 0.000071 | 0.000036 | 0.000036 | 0.000071 | -49.961385 | 0.000854 | 0.000854 | 0.000854 | -50.476768 | 0.001183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.589762380820952, -0.0061686684514459, 3.234829322690329], [1.8752431479312826, 5.27261338946068, 3.234998951695877], [-0.0073720459855035, -0.0048452643978808, 6.4743079916232045]], "pbc": [true, true, true], "a": 6.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.614304677177369, -0.006405513720716087, 3.250273956937892], [1.8841262529397043, 5.293055507494214, 3.24897396369963], [-0.006650691150894951, -0.006137734435309919, 6.503915014515409]], "pbc": [true, true, true], "a"... | 0.000854 | 0.000854 | [
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mtgn_6101690_ | La1 Ga6 Pd1 | La1 Ga6 Pd1 | P4/mmm | 123 | 0.000001 | 2026-02-19 16:46:39 | 1,064 | 3.405437 | 3.402214 | 3.947323 | 0.003223 | 0.545109 | 0.541886 | 0.545109 | -31.775665 | 3.045718 | 3.052042 | 3.15548 | -32.488335 | 0.002282 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.355295022896546, 0.0151050312669943, -0.008940036875725], [-0.0129278552755328, 4.3557730936520604, -0.0118256441918813], [0.0162295134900628, 0.0204178386903537, 7.975311804069121]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431959568301031, 0.01726878490365699, -0.00892450543777718], [-0.011254163452988956, 4.431695160639529, -0.01152281737314912], [0.016593268050381985, 0.021391824009991695, 7.9987469643240345]], "pbc": [true, true, tru... | 3.084414 | 3.15548 | [
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mtgn_3459588_Na6Bi1Sb1 | Na6 Bi1 Sb1 | Na6 Bi1 Sb1 | Pm-3 | 200 | 0.002668 | 2026-02-19 17:38:25 | 1,064 | 3.660553 | 3.657825 | 3.658728 | 0.002728 | 0.000903 | 0.001825 | 0.002728 | -18.920767 | 0.486771 | 0.489266 | 0.487943 | -18.929842 | 0.00062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.971696330227932, -0.012722720656606, 0.0071017038433776], [0.0152580124182757, 5.97294848350619, 0.0087790321704081], [-0.005917232052999, -0.0069217116380831, 5.972030421847855]], "pbc": [true, true, true], "a": 5.97... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.120253602948226, -0.010909962982859633, 0.00835027984511223], [0.017767063950681273, 6.121286394141848, 0.010050077441433717], [-0.004993789136846757, -0.006047273574511639, 6.121483186525324]], "pbc": [true, true, tr... | 0.487993 | 0.489266 | [
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mtgn_5572069_YGaF6 | Y1 Ga1 F6 | Y4 Ga4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 18:05:08 | 1,064 | 1.442221 | 1.442186 | 1.442117 | 0.000035 | 0.000069 | 0.000104 | 0.000104 | -47.443133 | 0.000589 | 0.000589 | 0.000589 | -47.729668 | 0.003391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.010994754412953, 0.0005758584659488, 2.8924063296671045], [1.6690819149623686, 4.724127876228649, 2.891147060921775], [-0.0006292133619409, 2.38306042023e-05, 5.784804117263682]], "pbc": [true, true, true], "a": 5.785... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.030953386403422, 0.000551329429797118, 2.9040192410944994], [1.6754732337958311, 4.743255274381643, 2.9031555549126673], [-0.0007430500001332199, 0.0004358942914664706, 5.808222691337773]], "pbc": [true, true, true], ... | 0.000589 | 0.000589 | [
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mtgn_3623648_Zn1Sn1Au6 | Zn1 Sn1 Au6 | Zn1 Sn1 Au6 | P4/mmm | 123 | 0.002667 | 2026-02-19 16:59:37 | 1,064 | 3.578718 | 3.541801 | 3.655997 | 0.036916 | 0.114196 | 0.077279 | 0.114196 | -24.703623 | 2.936736 | 3.068185 | 3.637941 | -25.612144 | 0.007101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.100282914865838, -0.0027334905327731, 0.0007471142062853], [-0.0022504227938355, 4.110570117898951, 0.0006469553304723], [0.0009189889480082, 0.0002922358383751, 8.390556091888085]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175855946406124, -0.00029172618919546324, 2.6285112793847477e-05], [0.00020547919525659773, 4.182166679956805, 0.00046035219627539587], [-0.0005619077566203095, -0.00010226214379153765, 8.507123107435609]], "pbc": [tr... | 3.214287 | 3.637941 | [
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mtgn_5569352_CaSnF6 | Ca1 Sn1 F6 | Ca4 Sn4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 17:08:58 | 1,064 | 1.399572 | 1.399607 | 1.399607 | 0.000036 | 0 | 0.000036 | 0.000036 | -41.298468 | 0.000643 | 0.000643 | 0.000643 | -41.919701 | 0.001073 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.207318329138618, 0.0006853801799133, 3.004409115626827], [1.7349709489311376, 4.90837532477017, 3.0038687892081146], [0.0013556369043292, 0.0009982415695295, 6.009916302999062]], "pbc": [true, true, true], "a": 6.0118... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.232364596258968, 0.0003215455678970522, 3.0186311667112964], [1.7435046070598739, 4.931970028356389, 3.017161363446959], [0.0015517901247804266, 2.1675384682256227e-06, 6.038037100076773]], "pbc": [true, true, true], ... | 0.000643 | 0.000643 | [
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mtgn_5580333_HfVF6 | Hf1 V1 F6 | Hf4 V4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 16:43:57 | 1,064 | 1.719867 | 1.719896 | 1.719896 | 0.000029 | 0 | 0.000029 | 0.000029 | -56.450044 | 0.015554 | 0.015553 | 0.015553 | -56.199265 | 0.008144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.980680408391164, 0.0057129122380629, 2.876769065884132], [1.6544653648995524, 4.698141583311919, 2.876712855745857], [0.0002552258143936, -0.0002792036051004, 5.750598492362299]], "pbc": [true, true, true], "a": 5.751... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.049349481430993, 0.0045586155805220265, 2.915776351845361], [1.6766353777202567, 4.761894392044282, 2.9148162686426287], [0.0008348684524189353, -0.0009815191702413312, 5.827577151874025]], "pbc": [true, true, true], ... | 0.015553 | 0.015554 | [
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mtgn_5570447_BaSnF6 | Ba1 Sn1 F6 | Ba4 Sn4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 17:56:37 | 1,064 | 1.390971 | 1.391079 | 1.391043 | 0.000108 | 0.000036 | 0.000072 | 0.000108 | -41.250371 | 0.000647 | 0.000647 | 0.000647 | -41.766548 | 0.000494 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.62976298074637, 0.0010249246569568, 3.2525051862922054], [1.8762450116550384, 5.308579740900211, 3.2572750884618964], [0.0039392564150427, -0.0029197456005971, 6.499780339297642]], "pbc": [true, true, true], "a": 6.50... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.652139963214193, 0.0010858372766603692, 3.264839702614417], [1.8836885443901787, 5.330705985917715, 3.2697445850683753], [0.003663308514989216, -0.0029954452883104213, 6.524934249743517]], "pbc": [true, true, true], "... | 0.000647 | 0.000647 | [
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mtgn_5579939_GdGaF6 | Gd1 Ga1 F6 | Gd4 Ga4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 18:09:39 | 1,064 | 1.461096 | 1.461164 | 1.461061 | 0.000068 | 0.000103 | 0.000034 | 0.000103 | -54.730967 | 0.000753 | 0.000753 | 0.000753 | -55.080727 | 0.001931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.069599726256367, -0.000807328646159, 2.925401887151288], [1.689862752942959, 4.778586587311502, 2.930021441280377], [0.0024137266205464, -0.0039686848565539, 5.853424884781862]], "pbc": [true, true, true], "a": 5.8531... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.072987927041221, -0.0006513087580534272, 2.927439644383919], [1.6910930232170596, 4.782275293716406, 2.9321434551874512], [0.00218657960007386, -0.004034457216017152, 5.857898431213537]], "pbc": [true, true, true], "a... | 0.000753 | 0.000753 | [
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mtgn_5570511_GdInF6 | Gd1 In1 F6 | Gd4 In4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 17:35:45 | 1,064 | 1.444819 | 1.444749 | 1.444611 | 0.000069 | 0.000138 | 0.000208 | 0.000208 | -53.769074 | 0.000865 | 0.000865 | 0.000865 | -54.319489 | 0.003041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.304799350254685, -0.0008431031589582, 3.069133770517432], [1.7669788716259158, 5.00286966632475, 3.0676461683133356], [-0.0024790566612871, -0.0001335197806029, 6.125122165980554]], "pbc": [true, true, true], "a": 6.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.306880756412881, -0.0005832590980826343, 3.0704665749365394], [1.7679057244313647, 5.005233968185885, 3.068998871424189], [-0.0021521725023161092, 0.00012310343560848828, 6.127215462058223]], "pbc": [true, true, true]... | 0.000865 | 0.000865 | [
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mtgn_6006190_ | Hf1 Zn1 F6 | Hf4 Zn4 F24 | Fm-3m | 225 | 0.000001 | 2026-02-19 16:48:59 | 1,064 | 1.477904 | 1.477972 | 1.477904 | 0.000068 | 0.000068 | 0 | 0.000068 | -48.081376 | 0.000778 | 0.000778 | 0.000778 | -48.697254 | 0.00096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.950814095980926, 0.0010262890942116, 2.857637268709148], [1.6502302237818658, 4.6680478160600725, 2.8588715189174403], [0.000827939744214, 0.0008571597522675, 5.716903677739279]], "pbc": [true, true, true], "a": 5.716... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.969843423065167, 3.3193340641971647e-05, 2.8690535972570186], [1.6558978782662117, 4.685704809451001, 2.869834097888995], [0.0008941808064717713, 0.0003432613249301231, 5.7396334811908325]], "pbc": [true, true, true],... | 0.000778 | 0.000778 | [
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mtgn_3592717_Na6Ag1Sn1 | Na6 Ag1 Sn1 | Na6 Ag1 Sn1 | Pmm2 | 25 | 0.002676 | 2026-02-19 18:11:16 | 1,064 | 3.937363 | 4.558762 | 4.540076 | 0.621399 | 0.018686 | 0.602713 | 0.621399 | -15.066358 | 2.638225 | 3.312961 | 3.953832 | -15.398844 | 0.012316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.47605022685056, 0.0074191851770168, -0.0039084025619841], [-0.0052867174836851, 5.686107260915685, -0.003474783149576], [0.0041363455971321, 0.0057908963515073, 6.776099795010174]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.502369965766723, 0.0027622460435677014, -0.003149544806654829], [-0.010158419259843426, 5.748652251395823, -0.004012156313631581], [0.005271383213764273, 0.005418185301027443, 7.05777224101801]], "pbc": [true, true, t... | 3.301673 | 3.953832 | [
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-0.054152... | 6 | 6 | 1.070994 | 2.959947 | 0.966334 | 2.938133 | mattergen | mattergen_base |
cd-251023-9feb58fb32e842aabeadfd3633de3d85 | Be2 O2 | Be2 O2 | P6_3mc | 186 | 0.000024 | 2026-02-19 18:31:18 | 1,064 | 1.771525 | 1.771525 | 1.788883 | 0 | 0.017358 | 0.017358 | 0.017358 | -28.454143 | 0.000762 | 0.000762 | 0.000811 | -28.427883 | 0.002986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6953172716525984, 0.0021542113586982, -3.81958739288e-05], [-1.349376008443178, 2.3331867100362986, -0.0001232455815646], [0.0001246698007543, 0.000270845033134, 4.383171835924046]], "pbc": [true, true, true], "a": 2.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.708181457541946,0.0,-0.00011538506370332348],[-1.3576911949125596,2.346511031215797,-0.00023018620111237868],[0.0,0.0,4.40182514]],"pbc":[true,true,true],"a":2.70818146,"b":2.7109849600000007,"c":4.40182514,"alpha":90.0048649... | 0.000778 | 0.000811 | [
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cd-251023-72a76b37a07b4b59a062678458d04de0 | Li2 O1 | Li8 O4 | Fm-3m | 225 | 0.000004 | 2026-02-19 18:32:01 | 1,064 | 1.721395 | 1.721454 | 1.721366 | 0.000058 | 0.000087 | 0.000029 | 0.000087 | -14.295408 | 0.00151 | 0.00151 | 0.00151 | -14.367503 | 0.000694 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.790278681578259, -0.00010997074825, 1.609872021823834], [0.9300734364789843, 2.630687409943934, 1.6104784270109036], [0.0004230956986996, -0.0002839594281907, 3.2212941111098425]], "pbc": [true, true, true], "a": 3.22... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.8380541784794087,0.0,1.63654042248852],[0.9458241679924868,2.6763122815726006,1.6376415049325062],[0.0,0.0,3.27540252]],"pbc":[true,true,true],"a":3.27609769,"b":3.27705668,"c":3.27540252,"alpha":60.01790242,"beta":60.0304573... | 0.00151 | 0.00151 | [
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-0.047... | 5 | 5 | 0.003542 | 0.006756 | -0.009254 | 0.006861 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-71fa70f6513f455aa686ebcf055ec87f | Rb1 F1 | Rb4 F4 | Fm-3m | 225 | 0.000326 | 2026-02-19 18:37:50 | 1,064 | 1.492146 | 1.492046 | 1.492146 | 0.000101 | 0.000101 | 0 | 0.000101 | -8.066212 | 0.000637 | 0.000637 | 0.000637 | -8.169715 | 0.007263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4944598108739027, 0.0017227936724849, 2.015565370219341], [1.1651761400660199, 3.291721601306532, 2.010573305225157], [-0.0005572978871131, 0.0061800263022484, 4.033491639406445]], "pbc": [true, true, true], "a": 4.03... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5390185429042673,0.0,2.035249124981541],[1.18150386458651,3.3083956473571847,2.0248197366423906],[0.0,0.0,4.07189407]],"pbc":[true,true,true],"a":4.08251041,"b":4.05479076,"c":4.07189407,"alpha":60.04201626,"beta":60.09728440... | 0.000637 | 0.000637 | [
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cd-251126-63439e969037443bb7a44e7bdef56d9f | K2 F2 | K4 F4 | Fm-3m | 225 | 0.000017 | 2026-02-19 18:38:11 | 1,064 | 1.441978 | 1.441943 | 1.442186 | 0.000035 | 0.000243 | 0.000208 | 0.000243 | -16.594182 | 0.00052 | 0.00052 | 0.00052 | -16.864912 | 0.000815 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8094679761482055, -0.0002696992836465, 3.57387676756e-05], [-0.0001685456636689, 3.808378965634008, 0.0002511787349583], [-0.0002530452999759, -5.62670406134e-05, 5.38922064828837]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8330929439206307,0.0,0.00021588325341927511],[0.00010170475088943224,3.832146897477617,0.0002926283744694386],[0.0,0.0,5.42074482]],"pbc":[true,true,true],"a":3.8330929500000006,"b":3.8321469099999996,"c":5.42074482,"alpha":8... | 0.00052 | 0.00052 | [
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-0... | 8 | 8 | 0.00171 | -0.001962 | -0.002402 | -0.004511 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-dd955eace45d40d18f0c5ae41ef2e1c1 | Mo1 O3 | Mo2 O6 | Amm2 | 38 | 0.002042 | 2026-02-19 18:39:13 | 1,064 | 3.055782 | 2.650717 | 2.64558 | 0.405065 | 0.005136 | 0.410202 | 0.410202 | -32.955056 | 0.02834 | 0.014072 | 0.013986 | -28.077034 | 0.00865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7277837889222627, 0.0016796902393579, 0.0012331293157873], [-0.0033412971608377, 3.9672922964832327, -0.053955165392152], [-8.26072803434e-05, -0.0006765465867453, 3.968731723127152]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.768050219845507,0.0,0.0013169918113433781],[-0.005166931742090242,3.9719184381669863,-0.05344554582891644],[0.0,0.0,3.98040438]],"pbc":[true,true,true],"a":3.76805045,"b":3.97228136,"c":3.98040438,"alpha":90.77091634,"beta":8... | 0.018799 | 0.02834 | [
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cd-251023-7075b8f97ef542febc074b1364da0293 | Na1 N1 O2 | Na2 N2 O4 | Imm2 | 44 | 0.001869 | 2026-02-19 18:35:04 | 1,064 | 1.485935 | 1.804196 | 1.731738 | 0.318261 | 0.072458 | 0.245803 | 0.318261 | -23.129395 | 0.002019 | 0.004878 | 0.004244 | -23.111275 | 0.006961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1949135053570217, 0.0069036322849258, 1.4751111289465086], [1.5447294134254375, 3.8551325970356536, 0.7956238001027874], [-0.0366183728366194, -0.0097773981971139, 4.230211119686515]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3428177854417878,0.0,1.5394959077154204],[1.6043203785162163,3.933625574178626,0.8377271495599519],[0.0,0.0,4.33185987]],"pbc":[true,true,true],"a":3.6802823800000004,"b":4.33001626,"c":4.33185987,"alpha":78.84465569,"beta":6... | 0.003714 | 0.004878 | [
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cd-251023-7e29f2bc5e4143f98ccb7284cea3b4fe | Na2 O2 | Na4 O4 | Immm | 71 | 0.000693 | 2026-02-19 18:34:05 | 1,064 | 1.664243 | 1.534932 | 1.582089 | 0.129311 | 0.047157 | 0.082154 | 0.129311 | -16.946084 | 0.002193 | 0.003876 | 0.002244 | -16.844248 | 0.013055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9419487430145135, 0.0173381523957406, 1.4903900463352104], [-1.0309446649862604, 3.0290932202627476, -1.4702741343615389], [0.0466366551204795, 0.0159328200568196, 4.212113661366038]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.066462452687688,0.0,1.486951728160014],[-1.0604654482349973,3.1229517935799027,-1.511421913480976],[0.0,0.0,4.32967995]],"pbc":[true,true,true],"a":4.32979703,"b":3.62792104,"c":4.32967995,"alpha":114.62063789999999,"beta":69... | 0.002771 | 0.003876 | [
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cd-251023-ef2f32ee2c2248edabe079a4f35c2ca7 | Zn1 Ge1 N2 | Zn1 Ge1 N2 | P-4m2 | 115 | 0.00712 | 2026-02-19 18:35:02 | 1,064 | 1.878905 | 1.878153 | 2.72558 | 0.000752 | 0.847427 | 0.846675 | 0.847427 | -22.720445 | 0.474851 | 0.476612 | 0.032929 | -23.114632 | 0.005274 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1477726308888223, 3.3317483589e-05, 0.0004047967863181], [3.27740387092e-05, 3.1478488812509426, 0.0007576611810909], [-0.0002881612488732, -0.0011100242210518, 4.713418997956252]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1600497650242803,0.0,0.0005894506112388878],[-6.6568514209541e-7,3.160383927406457,0.0014928702603804855],[0.0,0.0,4.65651935]],"pbc":[true,true,true],"a":3.16004982,"b":3.16038428,"c":4.65651935,"alpha":89.9729352,"beta":89.... | 0.328131 | 0.476612 | [
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cd-251023-ca305cecae0b4a0c861598f2db3405a5 | Al1 Ga1 N2 | Al1 Ga1 N2 | P3m1 | 156 | 0.001485 | 2026-02-19 18:51:17 | 1,064 | 2.322614 | 2.322592 | 2.364029 | 0.000022 | 0.041437 | 0.041415 | 0.041437 | -27.00323 | 0.005855 | 0.005856 | 0.005795 | -27.184006 | 0.004102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.169985858396659, 4.71379037648e-05, -0.0009163491702914], [-1.585564401405776, 2.745038845252645, 0.0010188859868841], [0.0012731391268201, -0.0009380346288783, 5.144780074872095]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1698957739752145,0.0,-0.0017003241715295777],[-1.585560155184159,2.74511482360653,0.0019113030343253974],[0.0,0.0,5.13917618]],"pbc":[true,true,true],"a":3.16989623,"b":3.17011988,"c":5.13917618,"alpha":89.96545569000001,"bet... | 0.005835 | 0.005856 | [
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cd-251023-c5cfd37c1f074565821918485531a549 | Rb1 C1 N1 O1 | Rb3 C3 N3 O3 | R3m | 160 | 0.000047 | 2026-02-19 18:47:38 | 1,064 | 1.406378 | 1.487212 | 1.706987 | 0.080834 | 0.219774 | 0.300608 | 0.300608 | -27.408792 | 0.000569 | 0.000908 | 0.001845 | -27.436203 | 0.003814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.484994133635178, -0.006181787037354, -0.0372459886679476], [-2.240414965654574, 3.5268568065816206, -1.6228709904968786], [-0.004260933905358, 0.0033089371122697, 6.011583892890677]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.499429618455804,0.0,-0.03416669056103159],[-2.243925327923267,3.54511354648118,-1.6311859780858264],[0.0,0.0,6.02927292]],"pbc":[true,true,true],"a":4.49955934,"b":4.50153292,"c":6.02927292,"alpha":111.24534614000001,"beta":9... | 0.001107 | 0.001845 | [
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cd-251023-a4c9a22cb5d54b8caf85c34f2e36f83a | Rb2 F2 | Rb4 F4 | Fm-3m | 225 | 0.000025 | 2026-02-19 18:51:52 | 1,064 | 1.488859 | 1.488825 | 1.48906 | 0.000034 | 0.000235 | 0.000201 | 0.000235 | -16.13175 | 0.000638 | 0.000638 | 0.000638 | -16.341642 | 0.000901 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031120337864759, -0.0003931804280848, 0.0014675610280373], [0.0014739954480555, 4.029579937830712, 0.0018682042400058], [0.0007624573841967, 0.0002287316574839, 5.698994651973729]], "pbc": [true, true, true], "a": 4.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.065828391180192,0.0,0.0009406834463052547],[0.0018834028826542404,4.068688786835498,0.0017287125355342902],[0.0,0.0,5.77451159]],"pbc":[true,true,true],"a":4.0658285,"b":4.068689589999999,"c":5.77451159,"alpha":89.97565606,"b... | 0.000638 | 0.000638 | [
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cd-251124-fa141a18ec0d474a875ae6f88bad91a2 | B2 N2 | B4 N4 | C2/m | 12 | -0.000143 | 2026-02-19 18:46:18 | 1,064 | 2.056725 | 2.0576 | 1.558846 | 0.000875 | 0.498754 | 0.497879 | 0.498754 | -35.166459 | 0.004036 | 0.004058 | 0.000706 | -35.136978 | 0.001086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.509666870284017, -0.0002674623161226, 0.0245516289216972], [1.2553435428892281, 2.1731540056936196, -0.0041138537300298], [0.0037241571918354, -0.0133699452113628, 8.273601095393285]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.5126617409024052,0.0,0.025484009080906367],[1.257048441344584,2.176224899089579,-0.0017764733618976618],[0.0,0.0,8.99347502]],"pbc":[true,true,true],"a":2.51279097,"b":2.51319095,"c":8.99347502,"alpha":90.04050008,"beta":89.4... | 0.002933 | 0.004058 | [
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cd-251023-5a6b0b2c888c418a9ade738b579de335 | Cs1 Rb1 F2 | Cs1 Rb1 F2 | P4/mmm | 123 | 0.003563 | 2026-02-19 18:56:31 | 1,064 | 1.541882 | 1.541882 | 1.542304 | 0 | 0.000422 | 0.000422 | 0.000422 | -15.956636 | 0.000778 | 0.000778 | 0.000778 | -16.141512 | 0.001064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.181506582510268, 0.000218288198006, 0.0048915308485451], [-9.79939850154e-05, 4.18286403226423, -0.0021534881227176], [-0.002927978109485, 0.0013302512917099, 5.902784988422919]], "pbc": [true, true, true], "a": 4.181... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.215511157237286,0.0,0.007030584445552724],[-0.00031952753067245726,4.227249100974268,-0.003127527693321225],[0.0,0.0,5.96045522]],"pbc":[true,true,true],"a":4.21551702,"b":4.22725027,"c":5.96045522,"alpha":90.04239024,"beta":... | 0.000778 | 0.000778 | [
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cd-251023-ac0b89adcfaa4fdaa3466f0a7199da2a | Li2 F2 | Li2 F2 | P6_3mc | 186 | 0.00072 | 2026-02-19 18:54:41 | 1,064 | 1.373681 | 1.373718 | 1.376517 | 0.000036 | 0.0028 | 0.002836 | 0.002836 | -19.25438 | 0.000364 | 0.000364 | 0.0004 | -19.432034 | 0.005291 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0841331270928363, 0.0013762155646727, -0.000362364449004], [-1.5437062980758656, 2.6701221664949313, -0.0027984064174798], [-0.0033447234522522, 0.0096244641336338, 4.823533510104779]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1187867851980733,0.0,0.0017919584702144602],[-1.5622596785027976,2.701675270023948,-0.009339522202105308],[0.0,0.0,4.94992268]],"pbc":[true,true,true],"a":3.1187873,"b":3.12086395,"c":4.94992268,"alpha":90.17146406,"beta":89.... | 0.000376 | 0.0004 | [
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cd-251023-ba916e96c30f4a66b7b5f10334c6567a | Cs1 K1 F2 | Cs3 K3 F6 | R-3m | 166 | 0.004772 | 2026-02-19 18:57:57 | 1,064 | 1.537791 | 1.538051 | 1.533982 | 0.00026 | 0.004069 | 0.003809 | 0.004069 | -16.152557 | 0.000748 | 0.000748 | 0.00075 | -16.383736 | 0.006595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.872685230739446, 0.0010297797085227, -1.1629333106178636], [-2.1133520327684607, 3.450954528474844, 0.0002371829376002], [0.0079411020254542, 0.002832131312235, 7.051400097432772]], "pbc": [true, true, true], "a": 4.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.907950659219955,0.0,-1.173872770354367],[-2.133220862422292,3.4812057365202356,0.0012437829548320196],[0.0,0.0,7.09104164]],"pbc":[true,true,true],"a":4.08044797,"b":4.08282086,"c":7.09104164,"alpha":89.98254552000002,"beta":... | 0.000748 | 0.00075 | [
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... | 8 | 8 | 0.008392 | 0.023367 | 0.003431 | 0.016157 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-c3a95d83a4b146d2941173064f73b771 | K1 Na1 O2 | K1 Na1 O2 | P-6m2 | 187 | 0.002688 | 2026-02-19 18:53:19 | 1,064 | 1.597097 | 1.597316 | 1.811107 | 0.000219 | 0.213791 | 0.21401 | 0.21401 | -16.595152 | 0.004289 | 0.00432 | 0.002844 | -16.575224 | 0.002481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7914252761490235, -0.0007793309534977, 0.0002411610671676], [-1.8959703178046998, 3.281378283747261, -0.0042508177250267], [-0.000377500260627, 0.0029995799395577, 4.909120556398236]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.861013512436849,0.0,0.0005385755894572856],[-1.930083174101033,3.3358912379865426,-0.006473435589937308],[0.0,0.0,4.96110985]],"pbc":[true,true,true],"a":3.86101355,"b":3.854015219999999,"c":4.96110985,"alpha":90.096237480000... | 0.003817 | 0.00432 | [
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cd-251023-04608ab52a9b4fa7b31fd3509a5e12d0 | Be1 Ge1 N2 | Be1 Ge1 N2 | P-4m2 | 115 | 0.001746 | 2026-02-19 19:07:57 | 1,064 | 2.390172 | 2.390214 | 2.425804 | 0.000042 | 0.03559 | 0.035632 | 0.035632 | -27.256481 | 0.004539 | 0.004539 | 0.004823 | -27.395847 | 0.007288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0078100391854, -1.05153641014e-05, 0.0002381831348067], [1.85856864349e-05, 3.0078302078472396, 2.35200679739e-05], [-0.0006769951460391, -0.0001125014962854, 4.1719543577830605]], "pbc": [true, true, true], "a": 3.00... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0136749627496835,0.0,0.0007251814921445157],[0.000029147900965688337,3.013277088040647,0.00010468306679221947],[0.0,0.0,4.14842578]],"pbc":[true,true,true],"a":3.0136750500000002,"b":3.0132770899999994,"c":4.14842578,"alpha":... | 0.004634 | 0.004823 | [
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cd-251029-4ec88363edcf4374bbe803404256dc9f | K1 Rb1 F2 | K3 Rb3 F6 | R-3m | 166 | 0.001016 | 2026-02-19 19:00:51 | 1,064 | 1.469354 | 1.469354 | 1.46915 | 0 | 0.000204 | 0.000204 | 0.000204 | -16.341002 | 0.000578 | 0.000578 | 0.000579 | -16.587358 | 0.002935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.748605899314802, 0.0009075068466359, -1.1227295565138322], [-2.0457886766548223, 3.338446014276552, 8.0628062032e-06], [-0.007408835969975, -0.0045967246541034, 6.798408755558687]], "pbc": [true, true, true], "a": 3.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7659691166378506,0.0,-1.12790116236249],[-2.056068319169673,3.354427146456484,0.000035672570454374574],[0.0,0.0,6.85458279]],"pbc":[true,true,true],"a":3.93124464,"b":3.93441208,"c":6.85458279,"alpha":89.99948051,"beta":106.6... | 0.000579 | 0.000579 | [
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-0.... | 8 | 8 | 0.042472 | -0.003237 | 0.022679 | -0.004879 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-0a5b2808461946f8a6caaa767e56a3f3 | Zn1 Sn1 N2 | Zn1 Sn1 N2 | P-4m2 | 115 | 0.007641 | 2026-02-19 18:58:24 | 1,064 | 2.774989 | 2.764265 | 2.84876 | 0.010724 | 0.084495 | 0.07377 | 0.084495 | -21.428125 | 0.693372 | 0.700114 | 0.139394 | -21.749817 | 0.004467 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4018584901866555, -0.0007457374590114, -0.0003201030851032], [0.0008422572311372, 3.4013331454317126, -0.0012951151217809], [0.0006728446324108, 0.0013435244453543, 4.767650228041588]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4336043553589146,0.0,-0.0008061762168116241],[0.0016031181698765674,3.4335295835019997,-0.0022576694195604206],[0.0,0.0,4.73128764]],"pbc":[true,true,true],"a":3.43360445,"b":3.4335307,"c":4.73128764,"alpha":90.03767403000002... | 0.51096 | 0.700114 | [
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0.0103... | 2 | 2 | 0.122944 | 0.08352 | 0.12601 | 0.090062 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-ca160109268d40f59c84d4481a5cc157 | B2 P2 | B4 P4 | F-43m | 216 | 0.000018 | 2026-02-19 18:52:21 | 1,064 | 3.198753 | 3.198393 | 3.158578 | 0.00036 | 0.039815 | 0.040175 | 0.040175 | -25.851841 | 0.010942 | 0.010943 | 0.010685 | -25.801056 | 0.000109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.199342566587665, -0.0002400156451001, -0.0008162014183362], [0.0004975242841503, 3.199192389358159, -9.13878345966e-05], [0.0011484140305486, 0.0001546049496776, 4.5227379857754615]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2193372128032776,0.0,-0.0016389612694924303],[0.0007421681019872302,3.2199102081166293,-0.0002022348154701351],[0.0,0.0,4.55181583]],"pbc":[true,true,true],"a":3.21933763,"b":3.2199102999999996,"c":4.55181583,"alpha":90.00359... | 0.010857 | 0.010943 | [
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0.120873666... | 7 | 7 | 0.03633 | -0.004799 | 0.049206 | -0.015064 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-fc6d70abbe6f4016adcec946a15d34f6 | Ga2 N2 | Ga2 N2 | P6_3mc | 186 | 0.000005 | 2026-02-19 19:15:57 | 1,064 | 2.636877 | 2.636972 | 2.661859 | 0.000095 | 0.024887 | 0.024981 | 0.024981 | -24.330536 | 0.033487 | 0.033466 | 0.033041 | -24.63426 | 0.000544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.230749214252136, 0.0008832953453212, -0.0003083865699321], [-1.616038232113401, 2.7968093979936075, 1.38162629838e-05], [0.0007637438139206, 0.000240723571645, 5.2605043461980285]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.218688276895066,0.0,-0.0007741779694565628],[-1.6107671302510016,2.7865399509287547,0.00012026423236640989],[0.0,0.0,5.2371173]],"pbc":[true,true,true],"a":3.21868837,"b":3.2185984000000003,"c":5.2371173,"alpha":89.99785912,"... | 0.033331 | 0.033487 | [
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cd-251116-657f454df6544cb0ab9a3b40e3846b43 | Na1 N3 | Na3 N9 | R-3m | 166 | 0.000009 | 2026-02-19 19:19:58 | 1,064 | 1.563459 | 1.467515 | 2.354856 | 0.095943 | 0.887341 | 0.791397 | 0.887341 | -26.775933 | 0.001727 | 0.000988 | 0.006794 | -26.722425 | 0.003545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4144565331016548, -0.0012695552531264, 1.1954125108141753], [1.4940282466305335, 3.0646424246528223, 1.2050118814025812], [-0.0222412532762872, -0.0115572597382985, 5.486921860334177]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4922523710508626,0.0,1.2241440067288272],[1.529745560474255,3.1380483774048464,1.2325175671759452],[0.0,0.0,5.55383667]],"pbc":[true,true,true],"a":3.70058849,"b":3.7022383300000006,"c":5.55383667,"alpha":70.55441516,"beta":7... | 0.00317 | 0.006794 | [
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0.0277413... | 8 | 8 | 0.925152 | 0.041607 | 0.958791 | 0.044637 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-5d5ac3ff0d6d48299052025f4a1cfe3f | Rb1 N3 | Rb3 N9 | R-3m | 166 | -0.00002 | 2026-02-19 19:21:42 | 1,064 | 1.529609 | 1.458424 | 2.048129 | 0.071185 | 0.589704 | 0.51852 | 0.589704 | -26.53035 | 0.001667 | 0.001063 | 0.005542 | -26.545479 | 0.001444 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.165282173676067, 0.0001972575072517, -1.641415470473328], [-2.409323227796317, 3.7726676463695292, -0.0006594831988775], [6.48494409266e-05, -0.0004615451630786, 6.059830844330215]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.187079668854589,0.0,-1.6502306847050194],[-2.421987136264024,3.7914269680269475,-0.0003484754422363301],[0.0,0.0,6.09221069]],"pbc":[true,true,true],"a":4.50054413,"b":4.498993249999999,"c":6.09221069,"alpha":90.00443792,"bet... | 0.002757 | 0.005542 | [
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0.0550... | 8 | 8 | 0.5772 | 0.044396 | 0.576236 | 0.042515 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b90f51dfdee443c0b5540069377b775a | B1 F3 | B1 F3 | P1 | 1 | 0.003587 | 2026-02-19 19:19:22 | 1,064 | 1.32348 | 1.35222 | 1.315751 | 0.02874 | 0.03647 | 0.00773 | 0.03647 | -23.168845 | 0.000302 | 0.000333 | 0.000266 | -23.389242 | 0.022904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6743293045949463, -0.0954103153173284, 0.4288854927539165], [-1.3311473479035272, 4.246189964680533, -1.694168649355134], [-0.0309729999610805, -0.0788528598859256, 3.8299356761055203]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8253029762898385,0.0,0.4854145186650074],[-1.2955416103471498,4.346926843316984,-1.7166580844964259],[0.0,0.0,4.06248984]],"pbc":[true,true,true],"a":3.8559784899999996,"b":4.84985732,"c":4.06248984,"alpha":110.72975133,"beta... | 0.0003 | 0.000333 | [
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-0.18003528738... | 4 | 4 | 0.04737 | 0.001388 | 0.055861 | 0.001945 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-24f8049fb31346219c3d40b71fb89a6f | K1 C1 N1 O1 | K3 C3 N3 O3 | R3m | 160 | 0.000008 | 2026-02-19 19:42:43 | 1,064 | 1.40025 | 1.481823 | 1.748972 | 0.081573 | 0.267149 | 0.348722 | 0.348722 | -27.568422 | 0.000536 | 0.000911 | 0.001973 | -27.605742 | 0.00698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.206697510408223, -0.000927065006259, -0.0189217198090156], [-2.115476298817929, 3.2935891479247057, -1.5545637395402474], [0.0029614162936, 0.0870621763042162, 5.8994042826800674]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.279312080781602,0.0,-0.02068639694497852],[-2.1507253941869613,3.350586359004208,-1.5820284714208752],[0.0,0.0,5.81989368]],"pbc":[true,true,true],"a":4.27936208,"b":4.28425755,"c":5.81989368,"alpha":111.67032539999998,"beta"... | 0.00114 | 0.001973 | [
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0.... | 8 | 8 | 0.254225 | 0.009324 | 0.253821 | 0.00917 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-db1e4b36c0cc4070838d6d2079f4cb43 | K1 N3 | K3 N9 | R-3m | 166 | 0.000007 | 2026-02-19 19:41:07 | 1,064 | 1.532483 | 1.455198 | 2.110292 | 0.077285 | 0.655094 | 0.577809 | 0.655094 | -26.683332 | 0.001631 | 0.000996 | 0.005686 | -26.713545 | 0.002537 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9279891794115427, 0.004475515260073, -1.4970690281397778], [-1.6829427358834608, 3.551140852777653, 1.4911311485362182], [0.0297760833168188, -0.0191462844714402, 5.9013561458186]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9862074335354016,0.0,-1.5176850230514773],[-1.7118771980342589,3.598129168986586,1.5119452980125259],[0.0,0.0,5.90345926]],"pbc":[true,true,true],"a":4.26535081,"b":4.26181131,"c":5.90345926,"alpha":69.22090277,"beta":110.843... | 0.002771 | 0.005686 | [
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0.060646790... | 8 | 8 | 0.666602 | 0.028023 | 0.673171 | 0.026932 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
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