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_991390_As4S8 | As4 S8 | As4 S8 | P-1 | 2 | 0.001375 | 2025-11-16 06:14:26 | 1,064 | 2.444469 | 2.562752 | 2.651416 | 0.118283 | 0.088664 | 0.206947 | 0.206947 | -52.382761 | 0.026979 | 0.017267 | 0.017557 | -52.454147 | 0.059369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431191257631037, -0.0808537224502222, -0.6546075995170685], [-2.232027734662423, 7.144153349701117, -0.7897685868933264], [-1.9702879871997196, -0.2688674632817201, 12.293679634952905]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431191257631037, -0.08085372245022224, -0.6546075995170685], [-2.232027734662423, 7.144153349701117, -0.7897685868933264], [-1.9702879871997196, -0.2688674632817201, 12.293679634952905]], "pbc": [true, true, true], "a... | 0.020601 | 0.026979 | [
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0.01000... | [
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0.00995... | 6 | 6 | 0.579794 | 0.094273 | 0.575602 | 0.092468 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3173001_Ag4Cl6 | Ag4 Cl6 | Ag8 Cl12 | C2/m | 12 | -0.000199 | 2025-11-15 23:46:49 | 1,064 | 1.611726 | 0.882631 | 1.33471 | 0.729095 | 0.452079 | 0.277016 | 0.729095 | -25.921424 | 0.723851 | 1.675332 | 0.617213 | -26.400644 | 0.020424 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.727281909057938, 0.0005220867169244, -0.8699191950511772], [-0.5621128381685334, 8.10841902834193, -2.410997230381544], [0.1198998278700314, -0.0395133112979293, 8.925170687562476]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.727281909057938, 0.0005220867169243748, -0.8699191950511772], [-0.5621128381685334, 8.10841902834193, -2.410997230381544], [0.11989982787003144, -0.03951331129792929, 8.925170687562476]], "pbc": [true, true, true], "a... | 1.005465 | 1.675332 | [
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0.01308... | [
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0.0124... | 6 | 6 | 0.208887 | 0.092101 | 0.231519 | 0.097049 | mattergen | mattergen_base |
mtgn_3036452_Au6S4 | Au6 S4 | Au12 S8 | Ibam | 72 | -0.003321 | 2025-11-16 06:42:59 | 1,064 | 2.144631 | 2.219811 | 2.188342 | 0.075181 | 0.031469 | 0.043711 | 0.075181 | -35.25433 | 1.209975 | 1.141561 | 1.862643 | -37.056671 | 0.004846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.220470340258392, -0.0010666896047316, -3.341081572358637], [-2.12469174612793, 5.849522901465426, -3.3348342242248843], [-0.0122179894534502, -0.0259506056258822, 6.707680545828234]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.220470340258392, -0.0010666896047315528, -3.341081572358637], [-2.12469174612793, 5.849522901465426, -3.3348342242248843], [-0.01221798945345023, -0.02595060562588221, 6.707680545828234]], "pbc": [true, true, true], "... | 1.404727 | 1.862643 | [
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0.0911210009... | 6 | 6 | 0.23541 | 0.071391 | 0.236355 | 0.071983 | mattergen | mattergen_base |
mtgn_1043271_As4S6 | As4 S6 | As4 S6 | P2_1/m | 11 | -0.000568 | 2025-11-16 04:13:29 | 1,064 | 2.373248 | 3.017329 | 2.689378 | 0.644081 | 0.327951 | 0.31613 | 0.644081 | -44.275796 | 0.020162 | 0.043316 | 0.021325 | -44.55328 | 0.044678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.554692981031682, 0.0054271554634191, -0.7331822131753227], [0.00038731272467, 6.577335874651281, -0.0047470314687796], [-0.6718607139489816, 6.62615504072e-05, 8.175302794375074]], "pbc": [true, true, true], "a": 5.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.555067351072249, 0.005418203820592447, -0.7333285448768443], [0.0003775555861170511, 6.577861995417465, -0.004737899015668027], [-0.6720465363034793, 7.903486906797983e-05, 8.17586979432585]], "pbc": [true, true, true... | 0.028268 | 0.043316 | [
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0.01569... | [
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0.013593... | 6 | 6 | 0.682172 | 0.159828 | 0.687244 | 0.161583 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_879020_Al1V4 | Al1 V4 | Al2 V8 | I4/m | 87 | -0.000036 | 2025-11-16 03:45:44 | 1,064 | 4.59112 | 5.119908 | 5.090211 | 0.528788 | 0.029697 | 0.499091 | 0.528788 | -39.89633 | 3.619335 | 3.198524 | 3.316601 | -40.691513 | 0.002377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0192013174143275, 0.0005000872076512, 0.9835187267547284], [1.5087068680411009, 4.686676725908912, 0.4939981369746846], [0.0556406362230407, -0.0111807879458375, 4.954773062481314]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0192013174143275, 0.000500087207651212, 0.9835187267547284], [1.5087068680411009, 4.686676725908912, 0.49399813697468464], [0.05564063622304074, -0.011180787945837527, 4.954773062481314]], "pbc": [true, true, true], "... | 3.378153 | 3.619335 | [
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0.0149463933172... | [
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0.014678427... | 6 | 6 | 0.458077 | 4.096794 | 0.457943 | 4.097564 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3055862_Al3Pd13 | Al3 Pd13 | Al6 Pd26 | C2/m | 12 | 0.00071 | 2025-11-16 02:45:34 | 1,064 | 4.573167 | 3.49896 | 3.74908 | 1.074207 | 0.25012 | 0.824087 | 1.074207 | -86.804401 | 4.905615 | 4.623659 | 4.879877 | -86.362915 | 0.006179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.059014740865312, -0.0020827495582844, -0.0001376865014038], [-2.025724030799304, 7.073186571402874, 0.3600999033535927], [0.0008692059392445, -0.0395254311752329, 8.411444671680115]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.059014740865312, -0.0020827495582844057, -0.00013768650140377092], [-2.025724030799304, 7.073186571402874, 0.36009990335359265], [0.0008692059392445367, -0.03952543117523291, 8.411444671680115]], "pbc": [true, true, t... | 4.803051 | 4.905615 | [
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0.06022209... | [
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0.06011... | 6 | 6 | 0.606331 | 1.991882 | 0.602174 | 1.981189 | mattergen | mattergen_base |
mtgn_1323029_Ag4S8 | Ag4 S8 | Ag4 S8 | Pa-3 | 205 | 0.00073 | 2025-11-16 01:46:52 | 1,064 | 1.608252 | 1.609026 | 1.611853 | 0.000775 | 0.002827 | 0.003601 | 0.003601 | -43.921812 | 1.386785 | 1.391929 | 1.359584 | -44.29882 | 0.000413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.274687051416047, -0.0029239854906389, 0.0017980498108448], [0.0019351489434635, 6.275515756019726, -0.0012853078531898], [0.0011640335288116, 0.0025053131634135, 6.269923924348003]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.274687051416047, -0.002923985490638889, 0.0017980498108447526], [0.0019351489434634897, 6.275515756019726, -0.0012853078531897516], [0.0011640335288116029, 0.0025053131634135157, 6.269923924348003]], "pbc": [true, tru... | 1.379433 | 1.391929 | [
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0.00562609... | [
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0.00546872... | 6 | 6 | 0.141704 | 0.058156 | 0.141897 | 0.057704 | mattergen | mattergen_base |
mtgn_994306_B2S8 | B2 S8 | B2 S8 | Pm | 6 | 0.008965 | 2025-11-16 09:44:00 | 1,064 | 1.517091 | 1.98029 | 2.200868 | 0.4632 | 0.220577 | 0.683777 | 0.683777 | -46.769249 | 0.007976 | 0.006994 | 0.010859 | -47.566059 | 0.006772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3730076703650305, 0.0147727406400945, -0.0284515265598449], [0.0082309087629206, 7.291593594728306, -0.3525820217533515], [-0.0538192116263059, 0.0330024127772409, 11.343315939375126]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3730076703650305, 0.014772740640094453, -0.02845152655984488], [0.008230908762920588, 7.291593594728306, -0.3525820217533515], [-0.053819211626305895, 0.033002412777240926, 11.343315939375126]], "pbc": [true, true, tr... | 0.00861 | 0.010859 | [
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-0.0625... | 6 | 6 | 0.351748 | -0.064779 | 0.350359 | -0.065923 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1040658_Ag2Se6 | Ag2 Se6 | Ag2 Se6 | P1 | 1 | 0.008309 | 2025-11-16 02:05:07 | 1,064 | 3.671418 | 4.305233 | 3.702246 | 0.633814 | 0.602987 | 0.030828 | 0.633814 | -26.032434 | 1.53773 | 1.35175 | 1.36844 | -26.204716 | 0.113719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.249514283412077, 0.1095778566583156, 1.1989020750510264], [1.2336155749438058, 7.925731994369633, 0.5512541138751129], [-0.0175096451486751, -0.1526794835026789, 6.2143492045434945]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.249514283412077, 0.10957785665831556, 1.1989020750510264], [1.2336155749438058, 7.925731994369633, 0.5512541138751129], [-0.017509645148675125, -0.15267948350267888, 6.2143492045434945]], "pbc": [true, true, true], "a... | 1.419307 | 1.53773 | [
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0.035047... | 1 | 1 | 0.710397 | 0.532826 | 0.711434 | 0.513566 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3146763_Al1Br7 | Al1 Br7 | Al1 Br7 | P1 | 1 | 0.005236 | 2025-11-16 03:15:47 | 1,064 | 1.829639 | 1.642572 | 1.987288 | 0.187067 | 0.344715 | 0.157648 | 0.344715 | -19.574128 | 0.016752 | 0.011993 | 0.024732 | -19.47142 | 0.074416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.200288058434296, 0.5932776899371743, 0.0594072248040495], [-1.7058994779603287, 7.8584827698259625, -2.420381861238659], [0.8178032337822791, -0.3684354513047942, 7.367670793125557]], "pbc": [true, true, true], "a": 8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.200288058434296, 0.5932776899371743, 0.05940722480404954], [-1.7058994779603287, 7.8584827698259625, -2.420381861238659], [0.8178032337822791, -0.3684354513047942, 7.367670793125557]], "pbc": [true, true, true], "a": ... | 0.017826 | 0.024732 | [
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0.01... | 6 | 6 | 0.192886 | -0.014796 | 0.202453 | -0.01155 | mattergen | mattergen_base |
mtgn_3464108_Ag6Pd4 | Ag6 Pd4 | Ag12 Pd8 | C2/c | 15 | -0.000034 | 2025-11-16 00:18:08 | 1,064 | 4.596725 | 3.661834 | 4.012275 | 0.934891 | 0.350441 | 0.58445 | 0.934891 | -37.695218 | 2.199609 | 1.82171 | 2.552754 | -38.173107 | 0.00306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998801489067024, 0.0044759457239637, 0.0015121967193834], [-2.5021569143038906, 4.534945355127949, -1.8953195664636877], [0.0027479171621918, 0.0554226329324881, 7.443454758438378]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998801489067024, 0.004475945723963708, 0.0015121967193833662], [-2.5021569143038906, 4.534945355127949, -1.8953195664636877], [0.0027479171621918033, 0.055422632932488114, 7.443454758438378]], "pbc": [true, true, true... | 2.191358 | 2.552754 | [
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0.02... | 6 | 6 | 0.837859 | 0.995696 | 0.837641 | 0.994888 | mattergen | mattergen_base |
mtgn_815443_B1F5 | B1 F5 | B1 F5 | P1 | 1 | 0.004125 | 2025-11-16 09:03:06 | 1,064 | 1.281874 | 1.312021 | 1.352442 | 0.030148 | 0.040421 | 0.070569 | 0.070569 | -26.776934 | 0.000351 | 0.000534 | 0.000702 | -27.107901 | 0.043884 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8660866388347515, 1.4645515103496047, -1.7916597648089057], [-1.3852896152871526, 3.4192761408250014, -1.3930578176502653], [-0.7216859255797793, 0.1345170774706061, 4.133046865707474]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8660866388347515, 1.4645515103496047, -1.7916597648089057], [-1.3852896152871526, 3.4192761408250014, -1.3930578176502653], [-0.7216859255797793, 0.13451707747060607, 4.133046865707474]], "pbc": [true, true, true], "a... | 0.000529 | 0.000702 | [
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-0.21623787... | 6 | 6 | 0.215931 | 0.101778 | 0.214824 | 0.100625 | mattergen | dft_band_gap |
mtgn_3547554_As2F8 | As2 F8 | As4 F16 | C2 | 5 | 0.000582 | 2025-11-16 05:43:26 | 1,064 | 1.54013 | 1.547353 | 1.585025 | 0.007223 | 0.037671 | 0.044894 | 0.044894 | -44.376117 | 0.001299 | 0.001389 | 0.001703 | -45.036728 | 0.008647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.685770497865362, 0.0112199556529301, 1.5698441943769916], [-0.3986105290948455, 4.695777766344419, 1.5571049046266372], [0.074687350211976, 0.0403794281801354, 7.431342463466629]], "pbc": [true, true, true], "a": 4.94... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.685770497865362, 0.011219955652930116, 1.5698441943769916], [-0.3986105290948455, 4.695777766344419, 1.5571049046266372], [0.07468735021197598, 0.040379428180135436, 7.431342463466629]], "pbc": [true, true, true], "a"... | 0.001464 | 0.001703 | [
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-0.1867283571... | 9 | 9 | 0.068874 | 0.002883 | 0.070078 | 0.003618 | mattergen | mattergen_base |
mtgn_3379318_Al3Au8 | Al3 Au8 | Al6 Au16 | Immm | 71 | 0.000403 | 2025-11-16 02:43:09 | 1,064 | 4.762339 | 4.139472 | 3.761125 | 0.622868 | 0.378346 | 1.001214 | 1.001214 | -39.797955 | 3.507089 | 4.714841 | 4.262049 | -40.26947 | 0.006165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9889863636926575, 0.0007867800877643, 1.2225302994217107], [1.0757421896275257, 6.519864401867254, 3.595619232746217], [-0.1249141760059276, 0.2191892407967536, 7.518472811197687]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9889863636926575, 0.0007867800877643222, 1.2225302994217107], [1.0757421896275257, 6.519864401867254, 3.595619232746217], [-0.12491417600592762, 0.21918924079675356, 7.518472811197687]], "pbc": [true, true, true], "a"... | 4.161326 | 4.714841 | [
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0.06152385... | 6 | 6 | 0.008738 | 0.513553 | 0.008685 | 0.511746 | mattergen | mattergen_base |
mtgn_3396675_Ag5Au2 | Ag5 Au2 | Ag10 Au4 | C2/m | 12 | -0.000001 | 2025-11-16 00:32:13 | 1,064 | 1.923406 | 1.458888 | 0.899763 | 0.464518 | 0.559124 | 1.023643 | 1.023643 | -20.376662 | 2.637327 | 2.034221 | 3.040966 | -20.976635 | 0.001039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.172739343500997, 0.0065703534841508, -0.007104902125358], [-2.0937084494483136, 4.600704018387491, -0.6944917389766365], [0.0156672635139295, 0.0631036185742616, 6.578070564327004]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.172739343500997, 0.00657035348415084, -0.007104902125357953], [-2.0937084494483136, 4.600704018387491, -0.6944917389766365], [0.015667263513929507, 0.06310361857426158, 6.578070564327004]], "pbc": [true, true, true], ... | 2.570838 | 3.040966 | [
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0.03835... | 6 | 6 | 0.393994 | 0.760566 | 0.393943 | 0.760674 | mattergen | mattergen_base |
mtgn_3170069_Au2Br2 | Au2 Br2 | Au4 Br4 | Cmme | 67 | 0.000185 | 2025-11-16 06:42:35 | 1,064 | 2.468294 | 2.346735 | 2.463895 | 0.121559 | 0.11716 | 0.004399 | 0.121559 | -10.259205 | 0.013329 | 0.008096 | 0.013454 | -10.377857 | 0.004331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3211039542886285, 0.025595143931842, 0.1424908992860351], [-0.0225325629198459, 6.957159977851072, -0.0118814558734704], [-0.0973998020303722, 0.0207131282467094, 4.3300064741426105]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3211039542886285, 0.025595143931842, 0.14249089928603514], [-0.022532562919845907, 6.957159977851072, -0.011881455873470422], [-0.09739980203037216, 0.020713128246709418, 4.3300064741426105]], "pbc": [true, true, true... | 0.011627 | 0.013454 | [
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0.07785597... | [
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0.079647407955... | 6 | 6 | 0.143783 | -0.001412 | 0.148266 | 0.002099 | mattergen | mattergen_base |
mtgn_3438963_B2Br6 | B2 Br6 | B2 Br6 | P-1 | 2 | 0.000321 | 2025-11-16 08:39:02 | 1,064 | 1.776798 | 1.768052 | 1.530491 | 0.008745 | 0.237562 | 0.246307 | 0.246307 | -27.442176 | 0.003152 | 0.003082 | 0.001209 | -27.27516 | 0.001187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.879822899067586, 0.0177140327865893, -0.7694004502646589], [-3.57265188700199, 5.803630966503193, -1.021442180027507], [-0.0126381746547439, -0.1292237583508122, 8.28479153670219]], "pbc": [true, true, true], "a": 6.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.879822899067586, 0.017714032786589257, -0.7694004502646589], [-3.57265188700199, 5.803630966503193, -1.021442180027507], [-0.012638174654743931, -0.12922375835081215, 8.28479153670219]], "pbc": [true, true, true], "a"... | 0.002481 | 0.003152 | [
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-0.... | 6 | 6 | 0.179304 | 0.032931 | 0.178552 | 0.033078 | mattergen | mattergen_base |
mtgn_3599969_B2H8 | B2 H8 | B4 H16 | C2/m | 12 | 0.005134 | 2025-11-16 09:18:53 | 1,064 | 1.352184 | 1.354622 | 1.429965 | 0.002438 | 0.075343 | 0.077782 | 0.077782 | -40.760894 | 0.000592 | 0.000591 | 0.000839 | -40.583771 | 0.025632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.543401371132779, -0.7252928567585906, -0.1419147992857484], [-1.3792092737833517, 4.323715626255702, -0.0774746173641321], [0.3407810922853289, 0.550557548597479, 6.974164337422579]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542100229141072, -0.72429426417585, -0.1427495680270723], [-1.3780195479567052, 4.322793409985816, -0.07819738919677378], [0.33931866901505, 0.5489330400532668, 6.975921059365889]], "pbc": [true, true, true], "a": 4.6... | 0.000674 | 0.000839 | [
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-0.0561... | 6 | 6 | 0.228376 | 0.219372 | 0.228871 | 0.22337 | mattergen | mattergen_base |
mtgn_3433829_Ag4Te8 | Ag4 Te8 | Ag4 Te8 | Pbcn | 60 | 0.001117 | 2025-11-16 02:12:41 | 1,064 | 4.096423 | 2.821057 | 2.85058 | 1.275366 | 0.029523 | 1.245844 | 1.275366 | -35.761152 | 1.921115 | 3.065234 | 2.71864 | -36.487732 | 0.02358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5817763310999355, 0.0342705590457702, -0.0128983097232586], [-0.0481965366859239, 7.73273294000884, -0.0306613262145865], [0.0200150485874919, 0.0348707612298767, 8.432455562417429]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5817763310999355, 0.03427055904577016, -0.012898309723258592], [-0.048196536685923885, 7.73273294000884, -0.030661326214586452], [0.02001504858749185, 0.0348707612298767, 8.432455562417429]], "pbc": [true, true, true]... | 2.56833 | 3.065234 | [
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0.079208302106... | 1 | 1 | 0.385851 | 1.029703 | 0.404045 | 1.015505 | mattergen | mattergen_base |
mtgn_3163457_Al2Pd6 | Al2 Pd6 | Al4 Pd12 | Cmcm | 63 | 0.000814 | 2025-11-16 03:29:38 | 1,064 | 4.74983 | 3.395917 | 3.665857 | 1.353913 | 0.26994 | 1.083973 | 1.353913 | -43.920391 | 3.139154 | 3.922519 | 4.000551 | -43.657379 | 0.005738 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.053577287820519, -0.0064224350584971, 0.0069025357770867], [0.0095510367569383, 5.407344254483693, -0.9684685091362997], [-0.0086731259904442, -0.0414833607428618, 5.493510985067832]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.053577287820519, -0.006422435058497071, 0.006902535777086723], [0.009551036756938348, 5.407344254483693, -0.9684685091362997], [-0.008673125990444204, -0.041483360742861845, 5.493510985067832]], "pbc": [true, true, tr... | 3.687408 | 4.000551 | [
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0.05438... | 6 | 6 | 0.538932 | 1.280939 | 0.542519 | 1.288216 | mattergen | mattergen_base |
mtgn_816510_B2F13 | B2 F13 | B2 F13 | P1 | 1 | 0.002911 | 2025-11-16 08:50:58 | 1,064 | 1.222597 | 1.224451 | 1.340636 | 0.001854 | 0.116185 | 0.118039 | 0.118039 | -58.356065 | 0.146778 | 0.167871 | 0.162497 | -59.572418 | 0.056111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6068517477587845, 0.0220415556438666, -0.0434918237379797], [-0.9012562555912389, 5.452462265976126, -0.0179679929624262], [-0.1571306065300891, 0.0536666239628149, 8.771475683047026]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6068517477587845, 0.022041555643866603, -0.043491823737979676], [-0.9012562555912389, 5.452462265976126, -0.01796799296242621], [-0.15713060653008915, 0.053666623962814866, 8.771475683047026]], "pbc": [true, true, tru... | 0.159049 | 0.167871 | [
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-0.213519... | 6 | 6 | 0.300323 | 0.183203 | 0.283428 | 0.174076 | mattergen | dft_band_gap |
mtgn_635338_Al2I6 | Al2 I6 | Al4 I12 | C2/m | 12 | 0.000047 | 2025-11-16 03:26:54 | 1,064 | 1.834861 | 1.842258 | 1.861322 | 0.007397 | 0.019063 | 0.02646 | 0.02646 | -21.9605 | 0.003897 | 0.00399 | 0.004244 | -21.872011 | 0.004583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.873506319155475, -0.0100601584726053, 0.1406101206639674], [-0.4068279645409718, 6.546885693180098, -2.2920807659299878], [0.0001642789346675, -0.0500562558768495, 10.272005237582885]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.873506319155475, -0.010060158472605272, 0.14061012066396741], [-0.40682796454097175, 6.546885693180098, -2.2920807659299878], [0.00016427893466747, -0.050056255876849476, 10.272005237582885]], "pbc": [true, true, true... | 0.004044 | 0.004244 | [
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0.0593322981... | 1 | 1 | 0.032088 | 0.023695 | 0.032178 | 0.023464 | mattergen | mattergen_base |
mtgn_3508982_Ag4Te2 | Ag4 Te2 | Ag8 Te4 | C2/m | 12 | 0.002157 | 2025-11-16 00:14:04 | 1,064 | 3.280129 | 4.067637 | 3.288802 | 0.787507 | 0.778834 | 0.008673 | 0.787507 | -17.398234 | 0.701817 | 1.455083 | 0.492565 | -17.879148 | 0.02083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.27698681639694, 0.0004027163074542, 0.0108685034826243], [-2.1348490651390586, 4.392786500840282, -1.1641382251705628], [-0.0079139369280634, 0.4016585098935215, 8.86773492079891]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.27698681639694, 0.00040271630745422333, 0.010868503482624288], [-2.1348490651390586, 4.392786500840282, -1.1641382251705628], [-0.007913936928063397, 0.40165850989352153, 8.86773492079891]], "pbc": [true, true, true],... | 0.883155 | 1.455083 | [
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0.060261... | 6 | 6 | 0.283333 | 0.425447 | 0.28488 | 0.428793 | mattergen | mattergen_base |
mtgn_3320904_Ag8F4 | Ag8 F4 | Ag8 F4 | Pmma | 51 | 0.001759 | 2025-11-15 23:37:09 | 1,064 | 1.859684 | 3.919141 | 2.820284 | 2.059457 | 1.098857 | 0.9606 | 2.059457 | -37.191485 | 0.188742 | 0.43928 | 0.70555 | -38.449451 | 0.01606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0757309201262824, -0.0055699917923145, 0.0100357059891353], [0.0152832829300858, 7.743759608246723, 0.0144501502807453], [-0.0264636675228733, -0.0153379480388058, 7.876446652759955]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0757309201262824, -0.005569991792314522, 0.010035705989135302], [0.015283282930085806, 7.743759608246723, 0.014450150280745273], [-0.026463667522873345, -0.01533794803880581, 7.876446652759955]], "pbc": [true, true, t... | 0.444524 | 0.70555 | [
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-0.00064... | 6 | 6 | 0.275703 | 0.285947 | 0.274178 | 0.278902 | mattergen | mattergen_base |
mtgn_1294104_Al1Fe6 | Al1 Fe6 | Al3 Fe18 | R-3m | 166 | 0.000358 | 2025-11-16 03:40:09 | 1,064 | 4.711216 | 4.657489 | 4.737964 | 0.053727 | 0.080475 | 0.026748 | 0.080475 | -51.065514 | 5.390859 | 5.459304 | 5.488962 | -55.391048 | 0.019641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.827859137646426, -0.0018370240072174, -1.3164009241691255], [-2.1389529802644107, 3.435709830659256, -0.0016145273358643], [0.013922823259437, 0.0132777148906457, 6.264119043803675]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.827859137646426, -0.0018370240072174454, -1.3164009241691255], [-2.1389529802644107, 3.435709830659256, -0.001614527335864264], [0.01392282325943698, 0.013277714890645739, 6.264119043803675]], "pbc": [true, true, true... | 5.446375 | 5.488962 | [
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0.245715759... | 6 | 6 | 0.642837 | 2.746892 | 0.649529 | 2.823889 | mattergen | mattergen_base |
mtgn_984778_Al2Se8 | Al2 Se8 | Al2 Se8 | P-1 | 2 | 0.006371 | 2025-11-16 04:08:06 | 1,064 | 3.354721 | 3.099398 | 4.177425 | 0.255323 | 1.078027 | 0.822704 | 1.078027 | -38.351454 | 0.588603 | 0.468688 | 1.030767 | -38.55426 | 0.02433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8201758231773235, 0.0543364719355916, 0.1638757675396883], [0.1734517025803677, 7.298905555214533, 0.4340103563519172], [0.3046936372648202, 0.1720930087071739, 9.72229616661473]], "pbc": [true, true, true], "a": 3.82... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8201758231773235, 0.054336471935591615, 0.16387576753968833], [0.17345170258036768, 7.298905555214533, 0.4340103563519172], [0.3046936372648202, 0.1720930087071739, 9.72229616661473]], "pbc": [true, true, true], "a": ... | 0.696019 | 1.030767 | [
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0.0543... | 1 | 1 | 0.632094 | 0.190472 | 0.639914 | 0.199674 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_816751_B1H15 | B1 H15 | B1 H15 | P1 | 1 | 0.00458 | 2025-11-16 09:11:53 | 1,064 | 1.264081 | 1.208015 | 1.241048 | 0.056066 | 0.033033 | 0.023033 | 0.056066 | -57.226393 | 0.000514 | 0.000331 | 0.000403 | -56.704609 | 0.023035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409625396969555, 0.0163977261310414, -0.3096874641169757], [0.056824579208422, 7.12567696737342, 0.003167775209964], [-0.7793384427054424, -0.1147395239177144, 8.450108227696973]], "pbc": [true, true, true], "a": 4.42... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409625396969555, 0.016397726131041398, -0.3096874641169757], [0.056824579208421995, 7.12567696737342, 0.0031677752099639874], [-0.7793384427054424, -0.11473952391771439, 8.450108227696973]], "pbc": [true, true, true],... | 0.000416 | 0.000514 | [
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-0.05... | 6 | 6 | 0.228638 | 0.317983 | 0.229524 | 0.319462 | mattergen | dft_band_gap |
mtgn_3522825_Al2H16 | Al2 H16 | Al2 H16 | P-1 | 2 | 0.002567 | 2025-11-16 03:26:09 | 1,064 | 1.481655 | 1.434155 | 1.445269 | 0.0475 | 0.011113 | 0.036386 | 0.0475 | -60.644518 | 0.00162 | 0.00136 | 0.001488 | -60.944996 | 0.053137 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.291494872802144, -0.0890459317863423, -0.3687884023873345], [-1.0802545022900372, 6.655962959007498, 1.9207130944289654], [0.0467928488460166, 0.0967463501895418, 7.454868991465744]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.291494872802144, -0.08904593178634228, -0.3687884023873345], [-1.0802545022900372, 6.655962959007498, 1.9207130944289654], [0.046792848846016644, 0.09674635018954175, 7.454868991465744]], "pbc": [true, true, true], "a... | 0.001489 | 0.00162 | [
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-0.03... | 6 | 6 | 0.232471 | 0.277592 | 0.233035 | 0.28153 | mattergen | mattergen_base |
mtgn_982925_As2S2 | As2 S2 | As4 S4 | C2/m | 12 | -0.000334 | 2025-11-16 05:54:56 | 1,064 | 3.094799 | 3.032108 | 2.515464 | 0.062691 | 0.516644 | 0.579335 | 0.579335 | -17.860841 | 0.024089 | 0.05079 | 0.082211 | -18.032722 | 0.024675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3896694498612203, -0.0002184674083209, 0.0033195331886572], [-1.6972785677669795, 6.517298382963733, 0.229581724298943], [-0.0026524744447773, 0.1173463708492272, 5.271071512919461]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3896694498612203, -0.00021846740832091868, 0.0033195331886571888], [-1.6972785677669795, 6.517298382963733, 0.229581724298943], [-0.0026524744447772933, 0.11734637084922721, 5.271071512919461]], "pbc": [true, true, tr... | 0.052363 | 0.082211 | [
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0.03717546... | 6 | 6 | 0.65431 | 0.228253 | 0.671916 | 0.226455 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1044437_B3Te8 | B3 Te8 | B6 Te16 | C222 | 21 | null | 2025-11-16 08:37:35 | 1,064 | 2.482661 | 2.560554 | 2.515217 | 0.077893 | 0.045336 | 0.032556 | 0.077893 | -41.721789 | 2.124313 | 1.212492 | 1.189798 | -42.909203 | 0.030617 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.540777732534891, -0.000467958581487, 0.0091922819080996], [-0.0012915945617053, 7.98891161600678, -1.2520803158371512], [-0.014794955379711, 0.1139172280204195, 8.108226485530636]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.540777732534891, -0.0004679585814870402, 0.009192281908099637], [-0.0012915945617053342, 7.98891161600678, -1.2520803158371512], [-0.014794955379711004, 0.11391722802041954, 8.108226485530636]], "pbc": [true, true, tr... | 1.508868 | 2.124313 | [
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0.039288435... | 6 | 6 | 0.729198 | 1.050486 | 0.704118 | 1.016937 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_612015_Au4I4 | Au4 I4 | Au4 I4 | P-1 | 2 | 0.002229 | 2025-11-16 08:01:49 | 1,064 | 2.313533 | 2.250578 | 2.24377 | 0.062955 | 0.006808 | 0.069763 | 0.069763 | -19.518681 | 0.011584 | 0.009997 | 0.010139 | -19.685976 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3623145146337245, 0.0954401068032374, -0.33757558532653], [0.1544060518153108, 8.336390143154272, 0.8633693332516464], [-0.0312052876306257, 0.6969908946631281, 8.225455508032983]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.676670699736955, -0.2824833561237975, 0.006460332775460136], [-0.36106756399443873, 9.059542531683208, 1.6461303654761583], [0.43465336320779213, 1.526351146035716, 8.194043872350358]], "pbc": [true, true, true], "a":... | 0.010574 | 0.011584 | [
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0.097802979... | 6 | 6 | 0.149951 | 0.00804 | 0.124183 | -0.010222 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1038659_As4Au2 | As4 Au2 | As2 Au1 | P2/m | 10 | -0.001173 | 2025-11-16 03:54:57 | 1,064 | 4.565632 | 3.709452 | 3.64246 | 0.85618 | 0.066992 | 0.923172 | 0.923172 | -25.05178 | 1.685911 | 1.572429 | 1.636037 | -25.240204 | 0.007638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.875379379594507, -0.0840459582355175, -0.8036762149461072], [-0.9921019245734098, 5.5137381438068225, -0.3011227447064068], [-0.1095493537066398, 0.312668101416506, 5.598379351403235]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.875379379594507, -0.0840459582355175, -0.8036762149461072], [-0.9921019245734098, 5.5137381438068225, -0.30112274470640676], [-0.10954935370663978, 0.312668101416506, 5.598379351403235]], "pbc": [true, true, true], "a... | 1.631459 | 1.685911 | [
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0.073642965... | 6 | 6 | 0.210016 | 0.270689 | 0.216231 | 0.272955 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3282770_Ag2F2 | Ag2 F2 | Ag4 F4 | Cmcm | 63 | 0.000047 | 2025-11-16 01:32:56 | 1,064 | 2.761577 | 2.636208 | 2.565245 | 0.125369 | 0.070963 | 0.196332 | 0.196332 | -12.847866 | 0.472556 | 0.555153 | 0.188637 | -13.315138 | 0.006237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0935719115630307, -0.0001300714065623, -1.0076132948726906], [-0.0039623856156992, 3.65978538660337, -0.006104262892719], [-0.0077281809736541, 0.0003890462329267, 5.372600762648099]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0935719115630307, -0.00013007140656225985, -1.0076132948726906], [-0.003962385615699247, 3.65978538660337, -0.006104262892719024], [-0.007728180973654068, 0.0003890462329266929, 5.372600762648099]], "pbc": [true, true... | 0.405449 | 0.555153 | [
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-0.03536... | 6 | 6 | 0.163233 | 0.198891 | 0.16385 | 0.198527 | mattergen | mattergen_base |
mtgn_3508243_Au2Cl6 | Au2 Cl6 | Au2 Cl6 | P-1 | 2 | 0.00019 | 2025-11-16 07:13:03 | 1,064 | 2.624718 | 2.118041 | 2.50796 | 0.506677 | 0.389919 | 0.116758 | 0.506677 | -19.693771 | 0.085114 | 0.045821 | 0.046532 | -19.55987 | 0.020247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.657304980254449, 0.0720865709924141, 0.030947058324841], [1.847228194366527, 5.45144747296779, 3.90362729038099], [-0.0822254720234494, -0.0394858175065355, 7.052516036811503]], "pbc": [true, true, true], "a": 6.65776... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.657304980254449, 0.07208657099241413, 0.030947058324840994], [1.847228194366527, 5.45144747296779, 3.90362729038099], [-0.0822254720234494, -0.03948581750653552, 7.052516036811503]], "pbc": [true, true, true], "a": 6.... | 0.059155 | 0.085114 | [
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0.0251408... | 6 | 6 | 0.399461 | 0.078084 | 0.409767 | 0.076962 | mattergen | mattergen_base |
mtgn_643624_As1I6 | As1 I6 | As2 I12 | C2/m | 12 | 0.019383 | 2025-11-16 05:56:34 | 1,064 | 2.754818 | 2.784971 | 2.783448 | 0.030153 | 0.001523 | 0.02863 | 0.030153 | -13.95749 | 0.061819 | 0.032622 | 0.052758 | -13.660805 | 0.008938 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5998006024308005, 0.0093659488650224, -2.8150081732293475], [0.0249741514438581, 8.006799907077708, -3.4328912920424295], [-0.0394466578473256, -0.0161932463915563, 6.902144844240416]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5998006024308005, 0.009365948865022426, -2.8150081732293475], [0.024974151443858072, 8.006799907077708, -3.4328912920424295], [-0.039446657847325615, -0.016193246391556337, 6.902144844240416]], "pbc": [true, true, tru... | 0.049066 | 0.061819 | [
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0.1164246... | 1 | 1 | 0.376839 | 0.164845 | 0.372676 | 0.187225 | mattergen | mattergen_base |
mtgn_3521461_Ba4N6 | Ba4 N6 | Ba8 N12 | C2/m | 12 | -0.001011 | 2025-11-16 10:01:11 | 1,064 | 1.380045 | 1.561645 | 1.398395 | 0.181601 | 0.16325 | 0.018351 | 0.181601 | -62.2637 | 3.55916 | 2.909559 | 3.043667 | -62.427414 | 0.013151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149365251919453, 0.0012013253586974, 0.0006369077886001], [-2.0764750840022432, 7.045872915338076, -0.637039202357158], [-0.0012893550452196, 0.038176865934126, 7.893329098758415]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149365251919453, 0.0012013253586974223, 0.0006369077886000819], [-2.0764750840022432, 7.045872915338076, -0.637039202357158], [-0.0012893550452196167, 0.03817686593412597, 7.893329098758415]], "pbc": [true, true, true... | 3.170796 | 3.55916 | [
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0.084... | 6 | 6 | 0.211468 | 1.809541 | 0.205092 | 1.794697 | mattergen | mattergen_base |
mtgn_990130_Al4Se6 | Al4 Se6 | Al4 Se6 | P2_1/m | 11 | -0.001825 | 2025-11-16 02:29:38 | 1,064 | 2.413058 | 2.331234 | 2.365345 | 0.081824 | 0.034111 | 0.047713 | 0.081824 | -44.505206 | 0.012163 | 0.007142 | 0.007546 | -44.53558 | 0.008133 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9026654986170373, -0.0023123856878414, 0.0053119069742628], [0.0037084551430845, 7.3640494450386, -0.8217643061383748], [-0.0117182971516419, 0.135493431584417, 10.383202579943015]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.903736437092036, -0.0023675992839396172, 0.005239555858137981], [0.003616496950236106, 7.363230294417221, -0.8191627329615472], [-0.011914906656840715, 0.139245753018206, 10.384089454759582]], "pbc": [true, true, true... | 0.008951 | 0.012163 | [
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0.053057... | 1 | 1 | 0.08242 | -0.011187 | 0.08391 | -0.012759 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_994614_As2Se4 | As2 Se4 | As4 Se8 | C2/m | 12 | 0.000603 | 2025-11-16 06:12:02 | 1,064 | 5.123775 | 3.086707 | 4.669298 | 2.037068 | 1.582591 | 0.454477 | 2.037068 | -23.830334 | 1.028041 | 0.094664 | 0.589018 | -23.733232 | 0.00765 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7866923589520853, 0.0056675474840663, -0.9454283978926492], [-0.5162590075877717, 5.930274344941923, -2.070549636993559], [-0.041992626533752, -0.1830510435503186, 7.86889975151705]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7866923589520853, 0.005667547484066299, -0.9454283978926492], [-0.5162590075877717, 5.930274344941923, -2.070549636993559], [-0.04199262653375203, -0.18305104355031857, 7.86889975151705]], "pbc": [true, true, true], "... | 0.570574 | 1.028041 | [
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0.06066183903... | 1 | 1 | 0.860245 | 0.557637 | 0.874393 | 0.558398 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3353221_Al4O6 | Al4 O6 | Al8 O12 | C2/m | 12 | 0.001394 | 2025-11-16 02:15:02 | 1,064 | 1.756104 | 1.775247 | 1.756474 | 0.019143 | 0.018773 | 0.00037 | 0.019143 | -74.697042 | 0.001196 | 0.001324 | 0.001281 | -74.647888 | 0.004587 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.035088998796723, -0.0010922469565367, 0.7550826288230815], [1.136782545316868, 5.294430719056045, 1.9167223134494022], [0.0103242417087517, -0.0749965405586039, 6.436243787249383]], "pbc": [true, true, true], "a": 3.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.035088998796723, -0.0010922469565366679, 0.7550826288230815], [1.136782545316868, 5.294430719056045, 1.9167223134494022], [0.010324241708751718, -0.07499654055860393, 6.436243787249383]], "pbc": [true, true, true], "a... | 0.001267 | 0.001324 | [
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-0.0014050... | 0 | 0 | 0.066936 | -0.014484 | 0.067642 | -0.01469 | mattergen | mattergen_base |
mtgn_3148219_Ag8Pd1 | Ag8 Pd1 | Ag16 Pd2 | C2/m | 12 | -0.000004 | 2025-11-16 00:51:53 | 1,064 | 0.953425 | 2.415657 | 0.897498 | 1.462233 | 1.518159 | 0.055926 | 1.518159 | -27.156688 | 2.846738 | 0.475606 | 2.955605 | -28.041723 | 0.001712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9412084774030496, -0.018002466177259, -1.2766781278426087], [-0.5795561234994444, 6.243435942288039, -1.8778077201716439], [-0.0613627101726305, -0.0947137715522156, 6.535271906600107]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9412084774030496, -0.018002466177259015, -1.2766781278426087], [-0.5795561234994444, 6.243435942288039, -1.8778077201716439], [-0.06136271017263049, -0.09471377155221555, 6.535271906600107]], "pbc": [true, true, true]... | 2.09265 | 2.955605 | [
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0.0208116... | 6 | 6 | 0.559484 | 0.800759 | 0.559442 | 0.800871 | mattergen | mattergen_base |
mtgn_2938597_As3O7 | As3 O7 | As6 O14 | C2 | 5 | 0.009076 | 2025-11-16 04:12:48 | 1,064 | 2.307135 | 2.267389 | 2.282904 | 0.039746 | 0.015515 | 0.024231 | 0.039746 | -58.533354 | 0.01931 | 0.015965 | 0.015835 | -58.635006 | 0.009863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7093177219822735, 0.002902303815473, -0.7214266074822095], [-0.9672574035975162, 5.217355561876402, -0.9833624163664424], [0.0122633285318454, 0.0090513082840734, 5.3988969144626155]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7093177219822735, 0.002902303815472989, -0.7214266074822095], [-0.9672574035975162, 5.217355561876402, -0.9833624163664424], [0.012263328531845441, 0.00905130828407344, 5.3988969144626155]], "pbc": [true, true, true],... | 0.017037 | 0.01931 | [
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-0.... | 0 | 0 | 0.117653 | -0.042161 | 0.123439 | -0.043392 | mattergen | mattergen_base |
mtgn_1377007_Au2Br6 | Au2 Br6 | Au4 Br12 | C2/m | 12 | 0.000187 | 2025-11-16 06:59:28 | 1,064 | 3.435458 | 2.945945 | 2.083608 | 0.489513 | 0.862338 | 1.35185 | 1.35185 | -17.426337 | 1.19757 | 0.628406 | 0.107338 | -17.311087 | 0.019536 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.439592045150186, -0.0315323329336638, -2.4451642658139954], [-3.2425915036553734, 5.5780831647067055, -2.5072984493758996], [0.0767627206196859, 0.1744007495831711, 7.990178027963679]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.439592045150186, -0.031532332933663844, -2.4451642658139954], [-3.2425915036553734, 5.5780831647067055, -2.5072984493758996], [0.07676272061968592, 0.17440074958317106, 7.990178027963679]], "pbc": [true, true, true], ... | 0.644438 | 1.19757 | [
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0.07... | 6 | 6 | 0.168277 | 0.071945 | 0.175865 | 0.072917 | mattergen | mattergen_base |
mtgn_815115_As1F14 | As1 F14 | As1 F14 | P-1 | 2 | 0.000532 | 2025-11-16 05:27:42 | 1,064 | 1.074595 | 1.139442 | 0.851334 | 0.064848 | 0.288109 | 0.223261 | 0.288109 | -41.66965 | 0.108413 | 0.11238 | 0.20462 | -43.230762 | 0.018009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.834462651159285, 0.312385745359785, 1.585362119718735], [1.5499766971567164, 6.592051327467874, 1.055785699218945], [0.7747186755608815, -0.1380949150721639, 7.790381671126836]], "pbc": [true, true, true], "a": 6.0540... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.834948174409438, 0.3178424679794922, 1.588275646121395], [1.5557937946162324, 6.598719242980944, 1.0581681234944562], [0.7814153571180354, -0.1345044033690371, 7.779107854302269]], "pbc": [true, true, true], "a": 6.05... | 0.141804 | 0.20462 | [
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-0.243463... | 6 | 6 | 0.340253 | 0.331342 | 0.335101 | 0.31407 | mattergen | dft_band_gap |
mtgn_3553277_Ag5O6 | Ag5 O6 | Ag5 O6 | P-1 | 2 | 0.006028 | 2025-11-16 00:35:41 | 1,064 | 3.117467 | 2.35658 | 2.637157 | 0.760887 | 0.280577 | 0.48031 | 0.760887 | -43.845431 | 2.176511 | 1.280691 | 1.785749 | -43.968983 | 0.010206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.209696129570287, -0.3466072574025674, -1.4836110974185657], [-1.529959347837681, 6.321527536901084, -2.0758938631875488], [-0.6206018477993325, -0.3551440639541553, 4.707456811708661]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.209696129570287, -0.3466072574025674, -1.4836110974185657], [-1.529959347837681, 6.321527536901084, -2.0758938631875488], [-0.6206018477993325, -0.3551440639541553, 4.707456811708661]], "pbc": [true, true, true], "a":... | 1.74765 | 2.176511 | [
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-0.014... | 6 | 6 | 0.761009 | 1.329996 | 0.762605 | 1.296875 | mattergen | mattergen_base |
mtgn_1320540_Au1F6 | Au1 F6 | Au2 F12 | C2/m | 12 | 0.004266 | 2025-11-16 07:42:29 | 1,064 | 2.054469 | 1.957809 | 2.131593 | 0.09666 | 0.173784 | 0.077124 | 0.173784 | -19.104576 | 0.794634 | 0.642274 | 0.456278 | -19.290274 | 0.007763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.009972643773107, -0.0103454834273976, -0.8943644932199148], [-2.7374523363126615, 4.197574163183916, -0.9042374143363412], [-0.0106387630110199, -0.020199341298718, 5.049914113430548]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.009972643773107, -0.010345483427397642, -0.8943644932199148], [-2.7374523363126615, 4.197574163183916, -0.9042374143363412], [-0.010638763011019944, -0.020199341298717956, 5.049914113430548]], "pbc": [true, true, true... | 0.631062 | 0.794634 | [
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-0.139991... | 6 | 6 | 0.449885 | 2.838086 | 0.43248 | 2.71014 | mattergen | mattergen_base |
mtgn_3357917_Au2S10 | Au2 S10 | Au2 S10 | P-1 | 2 | 0.008456 | 2025-11-16 08:45:18 | 1,064 | 2.739104 | 2.879441 | 3.158851 | 0.140337 | 0.27941 | 0.419747 | 0.419747 | -46.133743 | 0.479573 | 0.816443 | 0.824825 | -46.482044 | 0.029615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.629973647595738, 0.0472927060291411, -1.5363112266032621], [-0.260406423940034, 5.795710845975596, -0.8243082117886101], [-0.0048716938509369, -0.0622237229513253, 8.51382094599448]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.629973647595738, 0.0472927060291411, -1.5363112266032621], [-0.260406423940034, 5.795710845975596, -0.8243082117886101], [-0.00487169385093694, -0.062223722951325264, 8.51382094599448]], "pbc": [true, true, true], "a"... | 0.706947 | 0.824825 | [
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0.002910160... | 6 | 6 | 0.695516 | 0.069158 | 0.689336 | 0.068786 | mattergen | mattergen_base |
mtgn_3640042_Al2Br7 | Al2 Br7 | Al4 Br14 | C2 | 5 | -0.001393 | 2025-11-16 02:20:54 | 1,064 | 1.408761 | 1.424867 | 1.360682 | 0.016107 | 0.064186 | 0.048079 | 0.064186 | -27.239243 | 0.053913 | 0.085131 | 0.18318 | -27.953081 | 0.064898 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.088401746104303, 0.017585540775119, -0.045311354004599], [-3.568168413705101, 6.973317857561553, -1.5825876736162219], [0.052772413497926, 0.0041556159073905, 10.010057636801665]], "pbc": [true, true, true], "a": 7.08... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.088401746104303, 0.01758554077511903, -0.045311354004598965], [-3.568168413705101, 6.973317857561553, -1.5825876736162219], [0.05277241349792601, 0.004155615907390531, 10.010057636801665]], "pbc": [true, true, true], ... | 0.107408 | 0.18318 | [
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0.0159... | 6 | 6 | -0.012161 | -0.030618 | -0.005343 | -0.023459 | mattergen | mattergen_base |
mtgn_1386110_As2O4 | As2 O4 | As4 O8 | C2 | 5 | 0.001811 | 2025-11-16 05:50:15 | 1,064 | 2.106259 | 2.009681 | 2.136336 | 0.096578 | 0.126655 | 0.030077 | 0.126655 | -35.908455 | 0.00508 | 0.004279 | 0.00557 | -35.84877 | 0.001964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.679208171507366, 0.0472338963780163, -0.9310766620659294], [-1.7490401159004485, 3.765941635613336, -2.351732891341411], [0.0417876559849841, -0.0092962644790078, 5.19509056561257]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.679208171507366, 0.04723389637801633, -0.9310766620659294], [-1.7490401159004485, 3.765941635613336, -2.351732891341411], [0.041787655984984115, -0.009296264479007832, 5.19509056561257]], "pbc": [true, true, true], "a... | 0.004977 | 0.00557 | [
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mtgn_3699101_Ag4F8 | Ag4 F8 | Ag4 F8 | P-1 | 2 | 0.001283 | 2025-11-16 01:46:46 | 1,064 | 1.704948 | 2.035358 | 1.631519 | 0.33041 | 0.403839 | 0.073429 | 0.403839 | -39.314938 | 0.779261 | 0.795978 | 0.760365 | -40.034119 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146588285562259, -0.0939597676064193, -0.0966963807208864], [-0.8342953658782816, 5.997566913120237, -0.768112570535989], [0.0306467086198129, -0.1476187653617013, 8.181975600533287]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146588285562259, -0.0939597676064193, -0.09669638072088643], [-0.8342953658782816, 5.997566913120237, -0.768112570535989], [0.030646708619812866, -0.1476187653617013, 8.181975600533287]], "pbc": [true, true, true], "a... | 0.778535 | 0.795978 | [
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-0... | 6 | 6 | 0.26787 | 0.723892 | 0.26232 | 0.728689 | mattergen | mattergen_base |
mtgn_3301319_As3S13 | As3 S13 | As3 S13 | P1 | 1 | 0.004702 | 2025-11-16 05:13:18 | 1,064 | 2.438422 | 2.464713 | 2.571301 | 0.026291 | 0.106588 | 0.13288 | 0.13288 | -67.185454 | 0.131909 | 0.188176 | 0.145568 | -66.830254 | 0.070762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.643222402495493, 0.12975741256499, -0.9256317723278057], [0.4888869251172958, 7.851782798677284, -1.8748028167923516], [-0.2265643846311225, 0.2670091404834304, 10.404372915005004]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.643222402495493, 0.12975741256499004, -0.9256317723278057], [0.48888692511729576, 7.851782798677284, -1.8748028167923516], [-0.2265643846311225, 0.2670091404834304, 10.404372915005004]], "pbc": [true, true, true], "a"... | 0.155218 | 0.188176 | [
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-0.0258... | 6 | 6 | 0.599952 | 0.034676 | 0.595365 | 0.034382 | mattergen | mattergen_base |
mtgn_3181183_Au1Br8 | Au1 Br8 | Au1 Br8 | P-1 | 2 | 0.003181 | 2025-11-16 07:35:20 | 1,064 | 2.14764 | 2.678657 | 2.246478 | 0.531017 | 0.432179 | 0.098838 | 0.531017 | -16.756045 | 0.293695 | 0.322494 | 0.392125 | -16.812994 | 0.09746 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.489756701984882, -0.0517090024087813, 0.2008569260273232], [-3.42974054683513, 6.9383467624257325, -3.8528161265422316], [0.6098156645354791, 0.0918739838908714, 9.659568492348326]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.489756701984882, -0.05170900240878132, 0.20085692602732322], [-3.42974054683513, 6.9383467624257325, -3.8528161265422316], [0.6098156645354791, 0.09187398389087141, 9.659568492348326]], "pbc": [true, true, true], "a":... | 0.336104 | 0.392125 | [
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0.04766597... | 6 | 6 | 0.419309 | 0.005819 | 0.375421 | 0.010641 | mattergen | mattergen_base |
mtgn_815086_Al4F12 | Al4 F12 | Al4 F12 | Pnma | 62 | 0.000026 | 2025-11-16 03:05:03 | 1,064 | 1.399571 | 1.398857 | 1.399107 | 0.000715 | 0.00025 | 0.000465 | 0.000715 | -93.3022 | 0.000322 | 0.000322 | 0.000322 | -94.262489 | 0.005987 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.05903993336143, 0.0007544455145636, 0.0045797326786401], [0.0010363731873343, 5.11295099087035, 0.00227060772225], [-0.0065855163823692, 0.0006383254154808, 7.196697374149886]], "pbc": [true, true, true], "a": 5.05904... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.05903993336143, 0.0007544455145636497, 0.004579732678640094], [0.0010363731873343162, 5.11295099087035, 0.0022706077222499985], [-0.006585516382369177, 0.0006383254154808112, 7.196697374149886]], "pbc": [true, true, t... | 0.000322 | 0.000322 | [
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-0.083797896... | 0 | 0 | 0.154517 | -0.003335 | 0.153562 | -0.003316 | mattergen | dft_band_gap |
mtgn_3427779_Ba2Hg11 | Ba2 Hg11 | Ba2 Hg11 | P-1 | 2 | -0.000051 | 2025-11-16 10:01:13 | 1,064 | 2.89439 | 3.293681 | 3.151368 | 0.399291 | 0.142313 | 0.256978 | 0.399291 | -9.444649 | 4.21949 | 4.86058 | 4.388237 | -10.892433 | 0.014815 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.82680898756386, 0.0362817701016258, 0.9528427118032023], [0.2322957051950655, 6.272920192670376, -1.1394756822865368], [-0.0191125871168838, 0.1238206657890202, 8.974623398557227]], "pbc": [true, true, true], "a": 6.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.82680898756386, 0.03628177010162578, 0.9528427118032023], [0.23229570519506554, 6.272920192670376, -1.1394756822865368], [-0.019112587116883815, 0.12382066578902025, 8.974623398557227]], "pbc": [true, true, true], "a"... | 4.489435 | 4.86058 | [
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0.00729... | 6 | 6 | 1.297668 | 1.231487 | 1.300351 | 1.232944 | mattergen | mattergen_base |
mtgn_3603248_Ag1Cl14 | Ag1 Cl14 | Ag1 Cl14 | P1 | 1 | 0.001506 | 2025-11-16 02:01:55 | 1,064 | 1.567694 | 1.602855 | 1.799783 | 0.035161 | 0.196928 | 0.232089 | 0.232089 | -28.850523 | 0.108918 | 0.618178 | 0.147712 | -29.238346 | 0.106398 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.597809848025075, -0.426542973255642, 1.4004592262254323], [-0.5144826530809036, 8.571418520165151, 2.8528518444514446], [-0.1171239122276813, -0.2469007598402508, 8.806868076451721]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.597809848025075, -0.426542973255642, 1.4004592262254323], [-0.5144826530809036, 8.571418520165151, 2.8528518444514446], [-0.11712391222768131, -0.24690075984025076, 8.806868076451721]], "pbc": [true, true, true], "a":... | 0.291603 | 0.618178 | [
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-0.11018739... | 6 | 6 | 0.408693 | 0.081763 | 0.370216 | 0.082652 | mattergen | mattergen_base |
mtgn_1293275_Al1Cl7 | Al1 Cl7 | Al1 Cl7 | P1 | 1 | 0.003758 | 2025-11-16 03:14:54 | 1,064 | 1.806023 | 1.672222 | 1.6632 | 0.133801 | 0.009022 | 0.142823 | 0.142823 | -22.414601 | 0.01088 | 0.005173 | 0.005802 | -22.371323 | 0.039044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0507847115686095, -0.1390038584024234, -3.1820398425305885], [-4.315965361182234, 6.8426733912471605, 0.113626801900393], [0.3132721435130566, 0.3500057719261609, 8.401278621014399]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0507847115686095, -0.13900385840242344, -3.1820398425305885], [-4.315965361182234, 6.8426733912471605, 0.11362680190039297], [0.3132721435130566, 0.3500057719261609, 8.401278621014399]], "pbc": [true, true, true], "a"... | 0.007285 | 0.01088 | [
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mtgn_3293315_As4Pt6 | As4 Pt6 | As6 Pt9 | R32 | 155 | -0.001102 | 2025-11-16 04:08:21 | 1,064 | 4.597433 | 4.423909 | 3.920453 | 0.173524 | 0.503456 | 0.67698 | 0.67698 | -58.138352 | 4.081212 | 3.015489 | 3.12849 | -58.183224 | 0.004972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542775476723312, -0.0017933815959661, 0.0343006437538373], [0.0016740066421543, 6.407478141173285, -0.0001694563366608], [-0.0015915569073023, -0.0012268837380926, 6.448995197703844]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542775476723312, -0.0017933815959660642, 0.03430064375383729], [0.0016740066421542558, 6.407478141173285, -0.00016945633666076894], [-0.001591556907302274, -0.001226883738092576, 6.448995197703844]], "pbc": [true, tru... | 3.408397 | 4.081212 | [
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0.1167076840516... | 6 | 6 | 1.722768 | 1.170838 | 1.659066 | 1.157487 | mattergen | mattergen_base |
mtgn_988532_Al2S2 | Al2 S2 | Al2 S2 | P-3m1 | 164 | -0.00025 | 2025-11-16 03:31:21 | 1,064 | 2.5918 | 2.591742 | 2.427071 | 0.000058 | 0.164671 | 0.164729 | 0.164729 | -19.211449 | 0.011208 | 0.011189 | 0.008529 | -19.291698 | 0.00431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.590146094214836, 0.0008434894390294, 0.005896764940265], [1.794248773562209, 3.1097296635727982, 0.0059533174269988], [-0.0064728388944646, -0.0064975679041299, 8.251342235089034]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.590146094214836, 0.0008434894390293981, 0.005896764940265019], [1.794248773562209, 3.1097296635727982, 0.005953317426998811], [-0.006472838894464563, -0.006497567904129921, 8.251342235089034]], "pbc": [true, true, tru... | 0.010309 | 0.011208 | [
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0.05966268... | 6 | 6 | 0.101446 | -0.007765 | 0.101816 | -0.007713 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_990049_Al2Te5 | Al2 Te5 | Al2 Te5 | P-1 | 2 | 0.005976 | 2025-11-16 02:39:35 | 1,064 | 3.730033 | 3.574299 | 3.784382 | 0.155734 | 0.210083 | 0.054349 | 0.210083 | -25.168098 | 0.162318 | 0.167068 | 0.137645 | -24.995773 | 0.024521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.301496583488954, -0.1966806599883323, -2.5384042767820967], [-3.9846431610972397, 5.575893285334122, -2.9907532211754635], [-0.1466603148348689, 0.0396937014720544, 7.182175209864626]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.301496583488954, -0.19668065998833228, -2.5384042767820967], [-3.9846431610972397, 5.575893285334122, -2.9907532211754635], [-0.14666031483486894, 0.039693701472054414, 7.182175209864626]], "pbc": [true, true, true], ... | 0.155677 | 0.167068 | [
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0.081361... | 1 | 1 | 0.473097 | 0.641443 | 0.473727 | 0.630778 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_633349_B2Se4 | B2 Se4 | B4 Se8 | Cm | 8 | 0.003818 | 2025-11-16 09:41:04 | 1,064 | 1.666046 | 2.606039 | 2.281278 | 0.939993 | 0.324761 | 0.615232 | 0.939993 | -28.094993 | 0.002881 | 0.018419 | 0.011397 | -27.804819 | 0.030311 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.352327340019476, 0.0419647056766681, -1.2322951895928482], [-0.656445169367172, 5.795761587766203, -2.481261122323347], [-0.0110090196850727, 0.0147016435062737, 7.904615193840414]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353125004993486, 0.04460337111104336, -1.2287081336986443], [-0.6550365201399029, 5.7952226045004815, -2.4810669690412563], [-0.0058144889832793855, 0.013526954646757914, 7.899887994334087]], "pbc": [true, true, true]... | 0.010899 | 0.018419 | [
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-0.0456... | 6 | 6 | 0.323896 | 0.175598 | 0.341111 | 0.174498 | mattergen | mattergen_base |
mtgn_862174_Ag4Se2 | Ag4 Se2 | Ag4 Se2 | P4/nmm | 129 | -0.002497 | 2025-11-15 23:58:17 | 1,064 | 3.303605 | 2.780351 | 3.302771 | 0.523254 | 0.52242 | 0.000834 | 0.523254 | -18.4403 | 0.062492 | 0.02122 | 0.062402 | -18.744911 | 0.001742 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.933885485214133, -0.0071654456242433, 0.0132060820029058], [0.0481921376880718, 4.631314731613415, 0.0754450200525375], [-0.0133312310965233, -0.0065558312288931, 5.934275703262035]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.933885485214133, -0.007165445624243313, 0.013206082002905822], [0.048192137688071825, 4.631314731613415, 0.07544502005253746], [-0.013331231096523297, -0.006555831228893074, 5.934275703262035]], "pbc": [true, true, tr... | 0.048705 | 0.062492 | [
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0.028114... | 6 | 6 | 0.382743 | 0.298874 | 0.383977 | 0.300308 | mattergen | mattergen_base |
mtgn_606783_B2Se2 | B2 Se2 | B4 Se4 | C2/m | 12 | 0.01834 | 2025-11-16 09:32:16 | 1,064 | 2.631484 | 2.406615 | 2.248739 | 0.22487 | 0.157876 | 0.382746 | 0.382746 | -20.615181 | 0.01045 | 0.009702 | 0.00507 | -20.651201 | 0.002942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.287434222137215, 0.0049103624780052, 0.0008738978086544], [1.6352247702327252, 3.886445311222883, 0.0236348551786029], [0.0317146940660449, -0.0413889093582443, 7.033735792213039]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.287434222137215, 0.004910362478005173, 0.0008738978086544033], [1.6352247702327252, 3.886445311222883, 0.02363485517860294], [0.03171469406604489, -0.041388909358244304, 7.033735792213039]], "pbc": [true, true, true],... | 0.008407 | 0.01045 | [
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mtgn_3390514_Al5Fe3 | Al5 Fe3 | Al5 Fe3 | P4/mmm | 123 | 0.00008 | 2025-11-16 02:50:23 | 1,064 | 5.473837 | 5.473826 | 5.09528 | 0.000011 | 0.378546 | 0.378557 | 0.378557 | -46.192133 | 1.62345 | 1.623444 | 2.086715 | -46.771957 | 0.005561 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9365280356448693, 0.0033766657474602, -2.95125607076e-05], [-0.0033765851353437, 2.9365254520397968, -0.0017292972112255], [0.0001282062056446, 0.0067831053693782, 11.679215754401797]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9365280356448693, 0.0033766657474601984, -2.9512560707600584e-05], [-0.003376585135343674, 2.9365254520397968, -0.0017292972112254775], [0.00012820620564459474, 0.006783105369378151, 11.679215754401797]], "pbc": [true... | 1.77787 | 2.086715 | [
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0.228102955... | 6 | 6 | 0.068385 | 1.222335 | 0.068352 | 1.202074 | mattergen | mattergen_base |
mtgn_659237_As1F17 | As1 F17 | As1 F17 | P-1 | 2 | 0.003104 | 2025-11-16 05:54:14 | 1,064 | 0.961772 | 0.953487 | 1.025325 | 0.008284 | 0.071838 | 0.063554 | 0.071838 | -46.023149 | 0.939204 | 0.188781 | 0.251579 | -48.05946 | 0.02891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.233145449014906, 0.3010261682338265, -1.3183524952749277], [-2.2278284377528577, 5.939288877638236, -1.6559804068714872], [0.6884320225984798, 0.96342642413428, 8.295091833171496]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.233145449014906, 0.3010261682338265, -1.3183524952749277], [-2.2278284377528577, 5.939288877638236, -1.6559804068714872], [0.6884320225984798, 0.96342642413428, 8.295091833171496]], "pbc": [true, true, true], "a": 6.3... | 0.459855 | 0.939204 | [
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-0.25530... | 6 | 6 | 0.431769 | 0.612432 | 0.422785 | 0.550507 | mattergen | mattergen_base |
mtgn_3459884_Ag7Br8 | Ag7 Br8 | Ag7 Br8 | P1 | 1 | 0.00049 | 2025-11-16 00:57:13 | 1,064 | 1.804069 | 1.762616 | 1.944997 | 0.041454 | 0.182382 | 0.140928 | 0.182382 | -36.748285 | 0.249131 | 0.355126 | 0.237095 | -37.94376 | 0.02646 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.7004828140315285, -0.0034125496425596, 0.0716982773541222], [-0.1950945276597305, 7.687396760975788, -0.642495095376742], [-0.0383853778138314, -0.0238911177644353, 8.00839451654443]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.7004828140315285, -0.003412549642559588, 0.0716982773541222], [-0.19509452765973045, 7.687396760975788, -0.642495095376742], [-0.0383853778138314, -0.02389111776443525, 8.00839451654443]], "pbc": [true, true, true], "... | 0.280451 | 0.355126 | [
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0.03746... | 6 | 6 | 0.059043 | 0.074548 | 0.059276 | 0.074144 | mattergen | mattergen_base |
mtgn_3631702_Au4S4 | Au4 S4 | Au2 S2 | P2/m | 10 | 0.00093 | 2025-11-16 08:04:20 | 1,064 | 3.806996 | 3.456692 | 2.366677 | 0.350304 | 1.090016 | 1.44032 | 1.44032 | -30.120665 | 0.114106 | 0.087873 | 0.016077 | -30.094543 | 0.00811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5015491274590356, -0.0072093611912241, 0.1654591248232777], [-0.0905436387547016, 6.4762495888900045, 2.79089593544318], [-0.4319396894412966, 1.5714143772068505, 10.521865789223622]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5015491274590356, -0.007209361191224126, 0.16545912482327774], [-0.09054363875470163, 6.4762495888900045, 2.79089593544318], [-0.4319396894412966, 1.5714143772068505, 10.521865789223622]], "pbc": [true, true, true], "... | 0.072685 | 0.114106 | [
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0.0979269267... | 6 | 6 | 0.33181 | 0.101835 | 0.335385 | 0.104142 | mattergen | mattergen_base |
mtgn_3638967_B1Br8 | B1 Br8 | B1 Br8 | P1 | 1 | 0.005968 | 2025-11-16 09:12:00 | 1,064 | 2.325419 | 1.890741 | 2.032967 | 0.434679 | 0.142227 | 0.292452 | 0.434679 | -21.32895 | 0.54201 | 0.283196 | 0.178483 | -21.573578 | 0.049075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2301963377992005, -0.0177903320747723, -2.8493591084879872], [-3.442738547987797, 6.96212615069117, -0.5151388582082633], [-0.1356070329253904, 0.171574739347445, 8.704875113238813]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2301963377992005, -0.017790332074772316, -2.8493591084879872], [-3.442738547987797, 6.96212615069117, -0.5151388582082633], [-0.13560703292539042, 0.17157473934744505, 8.704875113238813]], "pbc": [true, true, true], "... | 0.334563 | 0.54201 | [
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mtgn_799854_B3Cl9 | B3 Cl9 | B3 Cl9 | P1 | 1 | 0.000084 | 2025-11-16 08:53:25 | 1,064 | 1.600688 | 1.606363 | 1.422357 | 0.005675 | 0.184006 | 0.178331 | 0.184006 | -48.390637 | 0.001656 | 0.001712 | 0.000633 | -48.316319 | 0.000668 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5052782736899735, -0.0066960388185821, 1.2443113789133264], [3.2551243320412206, 5.700660200759769, 0.6313175474805295], [0.090448355652772, 0.026621685980581, 11.904969050535122]], "pbc": [true, true, true], "a": 6.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5052782736899735, -0.006696038818582064, 1.2443113789133264], [3.2551243320412206, 5.700660200759769, 0.6313175474805295], [0.09044835565277201, 0.026621685980580956, 11.904969050535122]], "pbc": [true, true, true], "... | 0.001333 | 0.001712 | [
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mtgn_2858430_B4O6 | B4 O6 | B4 O6 | P6_3/m | 176 | 0.000767 | 2025-11-16 08:21:51 | 1,064 | 1.637102 | 1.636888 | 1.412409 | 0.000214 | 0.224478 | 0.224692 | 0.224692 | -80.170096 | 0.001344 | 0.001344 | 0.000425 | -80.147446 | 0.001934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.414986945454545, 0.0236087298696053, -0.0286441378085346], [-2.2283710847041958, 3.8107073093568204, -0.0480340840856317], [0.016168358702158, 0.0088325503651149, 7.593787109932827]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.414986945454545, 0.02360872986960533, -0.028644137808534573], [-2.2283710847041958, 3.8107073093568204, -0.04803408408563174], [0.016168358702158044, 0.008832550365114914, 7.593787109932827]], "pbc": [true, true, true... | 0.001038 | 0.001344 | [
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mtgn_3425043_Ag2Sb4 | Ag2 Sb4 | Ag4 Sb8 | C2/m | 12 | 0.017742 | 2025-11-16 01:51:53 | 1,064 | 5.077535 | 4.849344 | 5.90206 | 0.228191 | 1.052716 | 0.824525 | 1.052716 | -21.433012 | 6.830085 | 4.017554 | 5.370802 | -21.434586 | 0.032573 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.934424014509164, 0.0002515201260461, -1.230028239268328], [-0.3477549165507056, 5.8973336811747075, -1.1455791555349353], [-0.087057101697641, -0.1836621095311354, 6.631243629400988]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.934424014509164, 0.0002515201260461449, -1.230028239268328], [-0.3477549165507056, 5.8973336811747075, -1.1455791555349353], [-0.08705710169764098, -0.18366210953113538, 6.631243629400988]], "pbc": [true, true, true],... | 5.406147 | 6.830085 | [
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0.03596011... | 6 | 6 | 1.106868 | 4.169424 | 1.02433 | 4.139361 | mattergen | mattergen_base |
mtgn_3545543_As2Br6 | As2 Br6 | As6 Br18 | R-3 | 148 | 0.000044 | 2025-11-16 04:34:07 | 1,064 | 2.133558 | 1.905081 | 2.133558 | 0.228477 | 0.228477 | 0 | 0.228477 | -22.966356 | 0.008273 | 0.0058 | 0.008273 | -22.823681 | 0.008653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.277346470798233, -0.0047137445729845, 3.6218868218418763], [2.0995981222535103, 7.50249571779893, 3.592801266703435], [-0.0036246917376473, 0.0067711279443781, 7.230953266386699]], "pbc": [true, true, true], "a": 7.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.277346470798233, -0.004713744572984506, 3.6218868218418763], [2.0995981222535103, 7.50249571779893, 3.592801266703435], [-0.0036246917376472503, 0.00677112794437812, 7.230953266386699]], "pbc": [true, true, true], "a"... | 0.007448 | 0.008273 | [
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0.017... | 6 | 6 | 0.109711 | 0.048875 | 0.108282 | 0.046363 | mattergen | mattergen_base |
mtgn_3351061_Au2Se2 | Au2 Se2 | Au4 Se4 | C2/m | 12 | 0.003381 | 2025-11-16 08:10:18 | 1,064 | 4.229987 | 3.701284 | 3.041072 | 0.528703 | 0.660212 | 1.188915 | 1.188915 | -13.854355 | 0.185982 | 0.126902 | 0.062593 | -13.88274 | 0.00815 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.416015820734633, 0.0079062060044018, -1.209740189250676], [-0.2844117436457553, 6.189468281477073, -0.9031444192789019], [-0.1149858010590525, 0.42852047568839, 5.447557377201231]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.416015820734633, 0.007906206004401844, -1.209740189250676], [-0.2844117436457553, 6.189468281477073, -0.9031444192789019], [-0.11498580105905246, 0.42852047568838997, 5.447557377201231]], "pbc": [true, true, true], "a... | 0.125159 | 0.185982 | [
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0.111165526... | 6 | 6 | 0.328456 | 0.081946 | 0.331038 | 0.08282 | mattergen | mattergen_base |
mtgn_763431_As2Br14 | As2 Br14 | As2 Br14 | P1 | 1 | 0.003977 | 2025-11-16 05:23:02 | 1,064 | 2.267634 | 2.026075 | 1.894626 | 0.241559 | 0.131449 | 0.373008 | 0.373008 | -35.055321 | 0.958157 | 0.749454 | 0.907804 | -35.263084 | 0.093949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.556098146126758, 0.0436410670321111, 0.072412351142686], [0.9216870494051552, 8.883278930315775, -2.4050003782111773], [-0.2188236563992588, -0.1025384264729782, 11.924564238137513]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.556098146126758, 0.04364106703211107, 0.07241235114268599], [0.9216870494051552, 8.883278930315775, -2.4050003782111773], [-0.21882365639925877, -0.10253842647297817, 11.924564238137513]], "pbc": [true, true, true], "... | 0.871805 | 0.958157 | [
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0.008... | 6 | 6 | 0.337499 | 0.0207 | 0.314175 | 0.028932 | mattergen | mattergen_base |
mtgn_3053719_Ag7F11 | Ag7 F11 | Ag7 F11 | P-1 | 2 | -0.000126 | 2025-11-16 01:22:23 | 1,064 | 1.357065 | 1.135547 | 1.543903 | 0.221518 | 0.408356 | 0.186838 | 0.408356 | -58.920115 | 0.426877 | 2.69892 | 2.036722 | -60.43391 | 0.039509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.080324423324969, 0.0217622572826543, -1.5929595231457465], [-0.6996976490897105, 6.938238742985346, -1.1201262481766805], [0.0488572256233967, -0.0329375808792605, 6.931019699042296]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.080324423324969, 0.021762257282654286, -1.5929595231457465], [-0.6996976490897105, 6.938238742985346, -1.1201262481766805], [0.04885722562339669, -0.032937580879260506, 6.931019699042296]], "pbc": [true, true, true], ... | 1.72084 | 2.69892 | [
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-0... | 6 | 6 | 0.244767 | 0.317328 | 0.24247 | 0.316999 | mattergen | mattergen_base |
mtgn_993297_Au1Se4 | Au1 Se4 | Au3 Se12 | R-3m | 166 | 0.023259 | 2025-11-16 08:16:35 | 1,064 | 4.16377 | 4.163185 | 4.093833 | 0.000585 | 0.069352 | 0.069937 | 0.069937 | -16.708046 | 8.999321 | 9.674493 | 7.917946 | -16.692139 | 0.00386 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.82416346811504, 0.0055922370511133, 0.9116734360412194], [1.8029263813958014, 3.376177473857473, 0.9160338892604125], [-0.0097123349982953, 0.0004758704498709, 8.454943093916864]], "pbc": [true, true, true], "a": 3.93... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.82416346811504, 0.005592237051113294, 0.9116734360412194], [1.8029263813958014, 3.376177473857473, 0.9160338892604125], [-0.009712334998295328, 0.0004758704498708566, 8.454943093916864]], "pbc": [true, true, true], "a... | 8.86392 | 9.674493 | [
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0.0645948... | 6 | 6 | 1.86736 | 0.566383 | 1.856267 | 0.560489 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3670221_Ag2F13 | Ag2 F13 | Ag2 F13 | P-1 | 2 | 0.005536 | 2025-11-15 23:55:22 | 1,064 | 1.977509 | 1.318206 | 1.2992 | 0.659303 | 0.019006 | 0.678309 | 0.678309 | -35.985472 | 0.344297 | 2.059579 | 2.466479 | -37.080608 | 0.028169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.021734730598613, 0.1528422555309654, 0.0619097041694182], [0.1510421480665081, 4.335873916571092, 0.4903518384860195], [0.0208146385728388, 0.0700985490680625, 8.062291058492741]], "pbc": [true, true, true], "a": 7.02... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.021734730598613, 0.15284225553096542, 0.06190970416941817], [0.15104214806650815, 4.335873916571092, 0.4903518384860195], [0.020814638572838787, 0.07009854906806248, 8.062291058492741]], "pbc": [true, true, true], "a"... | 1.623452 | 2.466479 | [
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-0.1750... | 6 | 6 | 0.638067 | 2.412094 | 0.634286 | 2.353475 | mattergen | mattergen_base |
mtgn_813430_B1F8 | B1 F8 | B1 F8 | P1 | 1 | 0.011725 | 2025-11-16 09:33:48 | 1,064 | 1.193943 | 0.823247 | 0.991598 | 0.370695 | 0.168351 | 0.202345 | 0.370695 | -31.06906 | 0.017296 | 0.718496 | 0.210872 | -32.021336 | 0.055559 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.519700844901716, -0.8023148736208727, -0.3315393057865257], [-1.5681641328810345, 7.847709989667108, 0.6882277632890004], [1.0022146196486972, 0.3195562351990469, 3.9745986796054518]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.545019949247671, -0.808173651513882, -0.32447332412160124], [-1.5744445016053545, 7.886375314414609, 0.7149262746946581], [1.011221165316449, 0.3375909996524424, 3.952468617930842]], "pbc": [true, true, true], "a": 6.... | 0.315554 | 0.718496 | [
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-0.2489213... | 6 | 6 | 0.423743 | 0.190702 | 0.430389 | 0.177254 | mattergen | dft_band_gap |
mtgn_3674894_As2H2 | As2 H2 | As4 H4 | C2/m | 12 | 0.003022 | 2025-11-16 05:40:34 | 1,064 | 3.370433 | 3.37481 | 2.243897 | 0.004378 | 1.130913 | 1.126536 | 1.130913 | -16.109898 | 0.058464 | 0.055188 | 0.013236 | -16.047419 | 0.000917 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5115927431687832, 0.0191674033279708, -0.7440857261803184], [-1.888562598640625, 3.061711712157797, -0.208745368313892], [0.1146566429802116, 0.294899638408547, 8.625222524035378]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5115927431687832, 0.0191674033279708, -0.7440857261803184], [-1.888562598640625, 3.061711712157797, -0.20874536831389204], [0.11465664298021155, 0.29489963840854705, 8.625222524035378]], "pbc": [true, true, true], "a"... | 0.042296 | 0.058464 | [
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0.019988038... | 6 | 6 | 0.516491 | 0.215751 | 0.514921 | 0.215617 | mattergen | mattergen_base |
mtgn_769820_Ag4F6 | Ag4 F6 | Ag4 F6 | P-1 | 2 | 0.000012 | 2025-11-15 23:50:12 | 1,064 | 1.590523 | 1.731237 | 1.570821 | 0.140714 | 0.160416 | 0.019702 | 0.160416 | -32.63252 | 0.605115 | 1.794208 | 1.366228 | -33.557766 | 0.051286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5564774920664077, 0.0126445668474742, 0.8172986149203881], [-0.3202412153624724, 5.853494970904936, 0.1964404893282804], [0.0283296974259927, -0.0735083306457112, 7.659280544380899]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5564774920664077, 0.012644566847474224, 0.8172986149203881], [-0.3202412153624724, 5.853494970904936, 0.19644048932828037], [0.02832969742599274, -0.07350833064571118, 7.659280544380899]], "pbc": [true, true, true], "... | 1.255184 | 1.794208 | [
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-0.... | 6 | 6 | 0.244626 | 0.274155 | 0.243867 | 0.2839 | mattergen | mattergen_base |
mtgn_2947529_B2Pt4 | B2 Pt4 | B2 Pt4 | P2_1/m | 11 | -0.002032 | 2025-11-16 09:26:21 | 1,064 | 4.475566 | 5.063771 | 3.91289 | 0.588205 | 1.15088 | 0.562675 | 1.15088 | -39.295198 | 1.823043 | 2.940319 | 6.119952 | -38.953281 | 0.008863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.430892939287591, 0.0016114938440056, -0.000968926750282], [-0.0019803808290002, 4.149847550233677, -1.3017520450122855], [0.0017567557029094, -0.0444486989610403, 5.551110080575792]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.430892939287591, 0.0016114938440056302, -0.0009689267502819664], [-0.001980380829000228, 4.149847550233677, -1.3017520450122855], [0.0017567557029093757, -0.04444869896104028, 5.551110080575792]], "pbc": [true, true, ... | 3.627771 | 6.119952 | [
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0.0860532812... | 6 | 6 | 0.889528 | 3.294506 | 0.89467 | 3.271223 | mattergen | mattergen_base |
mtgn_1039745_Al4Te6 | Al4 Te6 | Al4 Te6 | P2_1/m | 11 | -0.000372 | 2025-11-16 02:36:58 | 1,064 | 2.741349 | 2.710324 | 2.771425 | 0.031025 | 0.0611 | 0.030075 | 0.0611 | -38.166055 | 0.065552 | 0.016087 | 0.017211 | -38.32172 | 0.008378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1981296282186165, 0.0082651874908786, -0.0048642620025888], [-0.0133233223278238, 7.8884496237937745, 0.871619602107737], [0.0145343299350531, -0.0423786186125618, 11.169092494478827]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1981296282186165, 0.008265187490878553, -0.004864262002588796], [-0.013323322327823756, 7.8884496237937745, 0.871619602107737], [0.014534329935053068, -0.0423786186125618, 11.169092494478827]], "pbc": [true, true, tru... | 0.03295 | 0.065552 | [
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0.0815837... | [
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0.0818891... | 1 | 1 | 0.157644 | -0.007387 | 0.1583 | -0.001662 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_780564_Ag1Te3 | Ag1 Te3 | Ag2 Te6 | Cmmm | 65 | 0.006261 | 2025-11-16 02:02:54 | 1,064 | 7.41639 | 6.011906 | 7.385464 | 1.404484 | 1.373558 | 0.030926 | 1.404484 | -12.062335 | 5.451453 | 2.641442 | 3.554529 | -12.165163 | 0.023892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.392823593162028, -0.0006408936597371, -0.0004355898479873], [0.0004257832742734, 4.9480098521146765, -1.7033628304921196], [0.0006416627010048, 0.0846837107250232, 5.231861140791579]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.392823593162028, -0.0006408936597371352, -0.00043558984798732403], [0.00042578327427342895, 4.9480098521146765, -1.7033628304921196], [0.0006416627010048236, 0.08468371072502323, 5.231861140791579]], "pbc": [true, tru... | 3.882475 | 5.451453 | [
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0.0918570977... | 1 | 1 | 1.883041 | 1.841605 | 1.761873 | 1.98809 | mattergen | mattergen_base |
mtgn_3558557_Ba2F5 | Ba2 F5 | Ba6 F15 | R-3m | 166 | 0.006338 | 2025-11-16 09:49:59 | 1,064 | 0.59567 | 0.600229 | 0.552365 | 0.004559 | 0.047864 | 0.043305 | 0.047864 | -35.630692 | 0.6674 | 0.640839 | 0.952631 | -36.217667 | 0.01511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2782270838974625, -0.0057453123287134, -1.3474875451669044], [-2.3468715970044123, 3.821371919309159, -0.0026490162162476], [0.0926660124227656, 0.0623836554578299, 7.75189912092299]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2782270838974625, -0.0057453123287134165, -1.3474875451669044], [-2.3468715970044123, 3.821371919309159, -0.00264901621624761], [0.09266601242276555, 0.062383655457829944, 7.75189912092299]], "pbc": [true, true, true]... | 0.753623 | 0.952631 | [
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... | 8 | 8 | 0.056226 | 0.156879 | 0.051762 | 0.149669 | mattergen | mattergen_base |
mtgn_3288844_Al5V2 | Al5 V2 | Al10 V4 | C2/m | 12 | -0.000168 | 2025-11-16 02:52:04 | 1,064 | 4.889202 | 5.067713 | 5.230798 | 0.178511 | 0.163085 | 0.341596 | 0.341596 | -37.833552 | 1.91293 | 2.8089 | 2.285005 | -38.531727 | 0.02761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5953183243307953, -0.0009836003220595, 0.0008303815147315], [-1.7962642164740048, 4.527355625221147, -0.3719477164937811], [-0.0013631132976383, 0.0467764945580219, 6.385152017200665]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5953183243307953, -0.000983600322059528, 0.0008303815147315276], [-1.7962642164740048, 4.527355625221147, -0.37194771649378106], [-0.001363113297638339, 0.0467764945580219, 6.385152017200665]], "pbc": [true, true, tru... | 2.335612 | 2.8089 | [
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0.10741... | 6 | 6 | 0.275839 | 2.008321 | 0.276248 | 2.005098 | mattergen | mattergen_base |
mtgn_3377429_Au3I4 | Au3 I4 | Au3 I4 | P-1 | 2 | 0.000428 | 2025-11-16 06:48:58 | 1,064 | 2.145704 | 2.251359 | 2.852752 | 0.105655 | 0.601393 | 0.707048 | 0.707048 | -16.063871 | 0.071725 | 0.106847 | 0.216317 | -16.438601 | 0.020382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.337301523733813, 0.0325832280200141, -1.8906185300378717], [-0.0304810634652241, 5.6485764889961425, -2.6868405024361075], [0.1330855537387769, 0.0728327947432984, 8.863057337190396]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.337301523733813, 0.032583228020014114, -1.8906185300378717], [-0.030481063465224122, 5.6485764889961425, -2.6868405024361075], [0.13308555373877687, 0.07283279474329842, 8.863057337190396]], "pbc": [true, true, true],... | 0.13163 | 0.216317 | [
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0.1078... | 6 | 6 | 0.170356 | 0.013793 | 0.163605 | 0.008783 | mattergen | mattergen_base |
mtgn_3578997_Ag8Sn2 | Ag8 Sn2 | Ag16 Sn4 | C2/c | 15 | -0.000015 | 2025-11-16 00:32:34 | 1,064 | 3.126046 | 3.954305 | 4.528738 | 0.828259 | 0.574433 | 1.402692 | 1.402692 | -29.521757 | 5.62503 | 5.776818 | 4.934487 | -30.71842 | 0.006029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.170474155724388, -0.0628273150564232, 0.0128217174178532], [-2.528585869269928, 4.804474923411841, -1.8510149481075688], [-0.0228994236414123, -0.2052389158281883, 7.874313252061591]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.170474155724388, -0.06282731505642325, 0.012821717417853243], [-2.528585869269928, 4.804474923411841, -1.8510149481075688], [-0.02289942364141233, -0.20523891582818826, 7.874313252061591]], "pbc": [true, true, true], ... | 5.445445 | 5.776818 | [
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0.04713776256... | 6 | 6 | 0.901344 | 1.231951 | 0.900469 | 1.229614 | mattergen | mattergen_base |
mtgn_1031809_Ag4S2 | Ag4 S2 | Ag16 S8 | Fd-3m | 227 | 0.004256 | 2025-11-15 23:59:02 | 1,064 | 1.770685 | 1.770346 | 1.771277 | 0.000339 | 0.000932 | 0.000593 | 0.000932 | -19.217177 | 0.004885 | 0.004886 | 0.004883 | -19.783709 | 0.005051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.609778009612347, -0.0417749703591408, 3.9767052916225616], [2.253231648555932, 6.277363292602381, 3.872846023012371], [-0.088365229112305, 0.0785799506617476, 7.69734995460143]], "pbc": [true, true, true], "a": 7.7139... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.609295416262763, -0.042115147601996944, 3.975930334609192], [2.2529157280091163, 6.2766768296577435, 3.8717987711005954], [-0.08872887643096958, 0.07797616692451914, 7.696452026113789]], "pbc": [true, true, true], "a"... | 0.004885 | 0.004886 | [
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-0.003... | 6 | 6 | 0.378522 | 0.184916 | 0.378689 | 0.184868 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_583954_Al2Se2 | Al2 Se2 | Al2 Se2 | P-3m1 | 164 | -0.000006 | 2025-11-16 03:40:16 | 1,064 | 2.745831 | 2.745758 | 2.566273 | 0.000073 | 0.179485 | 0.179558 | 0.179558 | -17.341286 | 0.013639 | 0.013639 | 0.012528 | -17.349182 | 0.00559 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.779191557828585, 0.0012301075096335, -0.0003883350739596], [-1.890762668990649, 3.272063218762809, 0.0006119492394784], [-0.0024808051674053, -0.0013826756296113, 8.688462017920463]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.779191557828585, 0.001230107509633472, -0.00038833507395955524], [-1.890762668990649, 3.272063218762809, 0.0006119492394783574], [-0.0024808051674053023, -0.0013826756296113072, 8.688462017920463]], "pbc": [true, true... | 0.013269 | 0.013639 | [
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0.0646052123... | 6 | 6 | 0.119308 | 0.024125 | 0.117599 | 0.025721 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3582164_As2Se6 | As2 Se6 | As2 Se6 | P-1 | 2 | 0.005831 | 2025-11-16 06:25:49 | 1,064 | 3.407418 | 3.395435 | 4.053039 | 0.011983 | 0.657604 | 0.645622 | 0.657604 | -29.691307 | 0.853109 | 0.743425 | 1.155997 | -30.187689 | 0.056352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2518358335488555, -0.0542696315762078, 0.0807251358875095], [-0.1324046193011935, 7.187648401166704, -1.230948229311401], [0.1737426058482721, 0.1731620135336658, 8.556579588856186]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2518358335488555, -0.054269631576207795, 0.08072513588750951], [-0.1324046193011935, 7.187648401166704, -1.230948229311401], [0.17374260584827206, 0.17316201353366578, 8.556579588856186]], "pbc": [true, true, true], "... | 0.91751 | 1.155997 | [
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0.03033120... | 1 | 1 | 0.785524 | 0.929845 | 0.888583 | 1.006852 | mattergen | mattergen_base |
mtgn_864549_Al1H3 | Al1 H3 | Al1 H3 | Pm-3m | 221 | 0.005059 | 2025-11-16 03:17:59 | 1,064 | 2.023739 | 2.024332 | 2.025221 | 0.000593 | 0.000889 | 0.001482 | 0.001482 | -13.847519 | 0.004274 | 0.004273 | 0.004296 | -13.839913 | 0.000206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.409273099251006, -0.0002084679262633, 0.0015477445912085], [0.0011124172422069, 3.4105487733889284, -0.0006881709845748], [-0.0002819391283418, 0.0001263023201462, 3.4124948343282004]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.409273099251006, -0.00020846792626325587, 0.0015477445912085227], [0.0011124172422068738, 3.4105487733889284, -0.0006881709845747599], [-0.00028193912834178705, 0.0001263023201461589, 3.4124948343282004]], "pbc": [tru... | 0.004281 | 0.004296 | [
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-0.0340642... | 6 | 6 | 0.134901 | 0.300495 | 0.134901 | 0.300495 | mattergen | mattergen_base |
mtgn_637067_Au2Cl2 | Au2 Cl2 | Au4 Cl4 | Cmme | 67 | -0.000078 | 2025-11-16 06:59:18 | 1,064 | 2.395543 | 2.395355 | 2.121562 | 0.000188 | 0.273793 | 0.273981 | 0.273981 | -10.964499 | 0.01125 | 0.01123 | 0.004878 | -11.110909 | 0.005862 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338566012674599, 0.1411978647964804, 0.0213509635245069], [0.1227452261933379, 4.340461228913472, 0.0286635407149704], [0.001465229481761, -0.0225306170748804, 6.244926818980983]], "pbc": [true, true, true], "a": 4.34... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338566012674599, 0.14119786479648044, 0.02135096352450694], [0.12274522619333789, 4.340461228913472, 0.02866354071497043], [0.0014652294817609705, -0.02253061707488043, 6.244926818980983]], "pbc": [true, true, true], ... | 0.00912 | 0.01125 | [
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0.06235... | 6 | 6 | 0.254209 | 0.017789 | 0.255557 | 0.01965 | mattergen | mattergen_base |
mtgn_1385581_B2Rh4 | B2 Rh4 | B2 Rh4 | P2_1/m | 11 | -0.00001 | 2025-11-16 09:25:33 | 1,064 | 4.634578 | 4.374886 | 4.524441 | 0.259692 | 0.149555 | 0.110137 | 0.259692 | -44.060595 | 4.022837 | 4.589731 | 4.770468 | -44.389015 | 0.005897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.223956588559974, -0.00034269118305, 0.0015841530467087], [0.0014134505972269, 3.8321526500221035, -2.0149474593454926], [-0.0028414771394819, 0.1035272729753061, 5.814564594148575]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.223378115198747, -0.00034212340468877284, 0.001584889793588334], [0.0014134758262537217, 3.8325030515946046, -2.015002753357441], [-0.002839485343961201, 0.10328033761392524, 5.814236517788793]], "pbc": [true, true, t... | 4.461012 | 4.770468 | [
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0.075186717969... | 6 | 6 | 0.893526 | 0.348138 | 0.891416 | 0.339985 | mattergen | mattergen_base |
mtgn_815065_B4H12 | B4 H12 | B4 H12 | C2/m | 12 | 0.003226 | 2025-11-16 09:12:36 | 1,064 | 1.459315 | 1.467958 | 1.418873 | 0.008643 | 0.049085 | 0.040442 | 0.049085 | -68.007233 | 0.000857 | 0.000886 | 0.00067 | -67.794502 | 0.002075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.757635270427084, 0.2589387821534894, -0.0006740566804325], [0.8002109503216879, 4.807659344135438, 0.0063328606848007], [-0.0049197620948315, -0.0040386814992856, 8.292432686136188]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.757635270427084, 0.2589387821534894, -0.0006740566804324993], [0.8002109503216879, 4.807659344135438, 0.006332860684800654], [-0.00491976209483152, -0.004038681499285591, 8.292432686136188]], "pbc": [true, true, true]... | 0.000804 | 0.000886 | [
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-0.054... | 6 | 6 | 0.229059 | 0.175354 | 0.229336 | 0.17756 | mattergen | dft_band_gap |
mtgn_3065188_Al2Pd7 | Al2 Pd7 | Al4 Pd14 | C2/m | 12 | 0.000847 | 2025-11-16 02:21:18 | 1,064 | 3.86138 | 4.431809 | 3.902362 | 0.57043 | 0.529447 | 0.040983 | 0.57043 | -49.063846 | 3.847097 | 3.472295 | 5.298522 | -48.886032 | 0.004971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.119776924110461, 0.0031956471595508, -0.000776946248903], [-2.064174680054715, 5.09253975178201, -1.4949600179276137], [0.0014353879917101, 0.0437988323527863, 6.429590425194363]], "pbc": [true, true, true], "a": 4.11... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.119776924110461, 0.00319564715955081, -0.0007769462489030204], [-2.064174680054715, 5.09253975178201, -1.4949600179276137], [0.0014353879917100658, 0.04379883235278631, 6.429590425194363]], "pbc": [true, true, true], ... | 4.205971 | 5.298522 | [
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0.05619... | 6 | 6 | 0.534015 | 1.604996 | 0.528599 | 1.594863 | mattergen | mattergen_base |
mtgn_3313159_Al2Cl9 | Al2 Cl9 | Al2 Cl9 | P1 | 1 | -0.000994 | 2025-11-16 03:08:34 | 1,064 | 1.300786 | 1.16946 | 1.191864 | 0.131326 | 0.022404 | 0.108922 | 0.131326 | -35.39561 | 0.042936 | 0.115481 | 0.744338 | -36.181404 | 0.067888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.385556532322202, 0.5272774608106434, 3.4816813940277185], [2.80502111174701, 7.844062563175175, 0.7789076036174798], [-0.146521949012231, 0.3795648914316389, 8.282285405411882]], "pbc": [true, true, true], "a": 10.024... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.385556532322202, 0.5272774608106434, 3.4816813940277185], [2.80502111174701, 7.844062563175175, 0.7789076036174798], [-0.146521949012231, 0.3795648914316389, 8.282285405411882]], "pbc": [true, true, true], "a": 10.024... | 0.300918 | 0.744338 | [
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-0.043... | 6 | 6 | 0.09034 | -0.085928 | 0.097261 | -0.082511 | mattergen | mattergen_base |
mtgn_2886753_Ag4F10 | Ag4 F10 | Ag2 F5 | P-1 | 2 | -0.000137 | 2025-11-15 23:40:18 | 1,064 | 1.757326 | 1.893661 | 2.152241 | 0.136335 | 0.25858 | 0.394915 | 0.394915 | -44.611351 | 2.461097 | 3.181957 | 2.323369 | -45.37566 | 0.008501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.652726936942489, 0.0320307804404663, -1.881607221504569], [-1.784110589150693, 5.3906503621966655, -0.502085325654207], [0.0745031724029671, 0.0935412857056115, 7.871789302359655]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.652726936942489, 0.03203078044046629, -1.881607221504569], [-1.784110589150693, 5.3906503621966655, -0.502085325654207], [0.07450317240296706, 0.09354128570561147, 7.871789302359655]], "pbc": [true, true, true], "a": ... | 2.655474 | 3.181957 | [
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-0.1022... | 6 | 6 | 0.392532 | 1.32853 | 0.385847 | 1.322545 | mattergen | mattergen_base |
mtgn_3300525_Au4Br10 | Au4 Br10 | Au4 Br10 | P-1 | 2 | -0.00042 | 2025-11-16 07:06:51 | 1,064 | 1.990108 | 2.818107 | 2.668902 | 0.827999 | 0.149205 | 0.678794 | 0.827999 | -31.177979 | 0.548387 | 0.963342 | 0.485218 | -31.309734 | 0.045475 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.676854840437771, -0.1446373896151564, 2.983859534776929], [0.5379340909631138, 8.01671858680625, -0.6706534175938815], [0.1859369677989939, -0.3165647046067862, 10.107631236772272]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.67415126330626, -0.14699285548858831, 2.984461138843161], [0.536436512802599, 8.017782246492873, -0.6742018300120572], [0.18426299271108787, -0.3205284377208795, 10.113304204596934]], "pbc": [true, true, true], "a": 7... | 0.665649 | 0.963342 | [
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0.07831752... | 6 | 6 | 0.212549 | 0.093796 | 0.207509 | 0.095069 | mattergen | mattergen_base |
mtgn_803213_Ag3Te2 | Ag3 Te2 | Ag9 Te6 | R-3m | 166 | 0.001198 | 2025-11-16 00:24:25 | 1,064 | 2.4862 | 2.484744 | 3.048764 | 0.001457 | 0.56402 | 0.562564 | 0.56402 | -14.678053 | 1.799553 | 1.975133 | 0.643244 | -14.995285 | 0.008868 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304467623308289, 0.0017250530936311, -1.3160432820371772], [-1.9477002740700096, 3.838565471447185, 1.3158457151840548], [0.0265689448748217, -0.0161387597313315, 7.764047714917081]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304467623308289, 0.001725053093631072, -1.3160432820371772], [-1.9477002740700096, 3.838565471447185, 1.3158457151840548], [0.026568944874821695, -0.0161387597313315, 7.764047714917081]], "pbc": [true, true, true], "a... | 1.472644 | 1.975133 | [
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0.0715963589... | 1 | 1 | 0.240589 | 0.507501 | 0.233913 | 0.509714 | mattergen | mattergen_base |
mtgn_1053410_As2Se2 | As2 Se2 | As4 Se4 | C2/m | 12 | -0.002783 | 2025-11-16 06:09:55 | 1,064 | 3.508717 | 2.938734 | 3.454722 | 0.569983 | 0.515988 | 0.053995 | 0.569983 | -16.622993 | 0.049947 | 0.146832 | 0.150012 | -16.71542 | 0.003317 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3997280257339995, -0.0002179580372715, -0.9414200562079614], [-0.0977635105912301, 5.290171927423134, -0.3426148794220166], [0.0623578618796606, -0.0307300040599265, 6.794735022130975]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3997280257339995, -0.000217958037271507, -0.9414200562079614], [-0.09776351059123015, 5.290171927423134, -0.3426148794220166], [0.06235786187966056, -0.030730004059926472, 6.794735022130975]], "pbc": [true, true, true... | 0.115597 | 0.150012 | [
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0.0621089... | 1 | 1 | 0.741208 | 0.647927 | 0.759688 | 0.651479 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_814985_As2F6 | As2 F6 | As2 F6 | Pm | 6 | 0.000496 | 2025-11-16 05:27:38 | 1,064 | 1.548225 | 1.558076 | 1.599126 | 0.009851 | 0.041049 | 0.0509 | 0.0509 | -37.319199 | 0.001324 | 0.00138 | 0.001626 | -37.745457 | 0.00437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5780952073045595, 0.0141658913979691, 0.0093118561736662], [-2.2402286124025386, 4.150785819425031, 0.0013329472048936], [0.0058935957863552, 0.0025581120493955, 7.874404056198907]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5780952073045595, 0.014165891397969135, 0.00931185617366618], [-2.2402286124025386, 4.150785819425031, 0.001332947204893565], [0.005893595786355246, 0.00255811204939552, 7.874404056198907]], "pbc": [true, true, true],... | 0.001443 | 0.001626 | [
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-0.1560... | 9 | 9 | 0.079216 | 0.005207 | 0.07925 | 0.005317 | mattergen | dft_band_gap |
mtgn_2870108_Ag2F6 | Ag2 F6 | Ag4 F12 | C2/c | 15 | 0.000004 | 2025-11-16 01:44:15 | 1,064 | 2.365143 | 2.123322 | 2.119718 | 0.241821 | 0.003605 | 0.245426 | 0.245426 | -24.548461 | 2.712859 | 2.85503 | 3.083618 | -24.991594 | 0.005139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.023141032631286, 0.0002483500924886, -2.896680728212437], [-1.6705819853281483, 4.769485648097996, -2.8881396973594997], [0.0036346906260235, 0.0042204921569026, 5.825067584194108]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.023141032631286, 0.0002483500924886263, -2.896680728212437], [-1.6705819853281483, 4.769485648097996, -2.8881396973594997], [0.0036346906260234964, 0.00422049215690259, 5.825067584194108]], "pbc": [true, true, true], ... | 2.883836 | 3.083618 | [
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0.013398915552456916,
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-0.11170... | [
-0.07770349292222042,
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0.04655866767691036,
0.057464467875534775,
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-0.1282556585687435,
-0.11183... | 6 | 6 | 0.535119 | 1.816886 | 0.53737 | 1.814412 | mattergen | mattergen_base |
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