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values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3282919_Pr2Al2I2 | Pr2 Al2 I2 | Pr2 Al2 I2 | P-3m1 | 164 | -0.000023 | 2026-02-18 02:43:24 | 1,064 | 3.554317 | 3.551093 | 3.2081 | 0.003225 | 0.342993 | 0.346218 | 0.346218 | -28.949513 | 3.006006 | 3.01265 | 0.55218 | -25.867165 | 0.051581 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.357323699816735, -0.0017709824059143, 0.0051842083767718], [-2.1781461159919027, 3.7737168514439587, -0.0081652034282728], [0.0037559099988906, -0.003892177014731, 11.641928511124569]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.390170203713379, -0.0017823112057691758, 0.003834826997885092], [-2.194565075917239, 3.802434807172483, -0.0061159026962928735], [-0.0009661788694684555, 0.0017467332593055296, 12.59977766328808]], "pbc": [true, true,... | 2.190279 | 3.01265 | [
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0.0617097... | [
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0.06579003... | 6 | 6 | 0.278311 | 1.50985 | 0.278904 | 1.61868 | mattergen | mattergen_base |
mtgn_3040654_Nd2C1 | Nd2 C1 | Nd2 C1 | P-3m1 | 164 | -0.00003 | 2026-02-18 02:05:06 | 1,064 | 3.146064 | 3.107112 | 3.434972 | 0.038953 | 0.32786 | 0.288908 | 0.32786 | -24.749551 | 4.474161 | 4.543561 | 2.365128 | -19.060158 | 0.025784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4261386431454146, 0.0240551607652519, 0.0150708912805787], [-1.6887873364019403, 2.9287163034400048, 0.0124223275842194], [0.0093535720791813, 0.0378820017965447, 6.565866182556499]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6690993935543332, -0.0020318787503773965, 0.005398148643671369], [-1.8332311304305782, 3.1785789281509307, -0.0034052987542052882], [-0.011495939290541697, -0.004714470473926781, 6.751600200008604]], "pbc": [true, tru... | 3.794284 | 4.543561 | [
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0.0427869... | [
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0.0554059... | 6 | 6 | 0.391255 | 3.716232 | 0.330171 | 4.214674 | mattergen | mattergen_base |
mtgn_6069343_ | Cs1 Mo1 F6 | Cs3 Mo3 F18 | R-3m | 166 | -0.000019 | 2026-02-18 03:40:22 | 1,064 | 1.67101 | 1.67388 | 1.685271 | 0.00287 | 0.011391 | 0.014261 | 0.014261 | -43.666845 | 0.008707 | 0.008603 | 0.00629 | -40.224667 | 0.004864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.369112942917978, -0.0041526555434901, -0.6517492794711266], [-0.7291459082144428, 5.31379184984584, -0.6536430431159691], [-0.015520288629445, -0.0089258413259493, 5.412316014399786]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.448741669430252, 0.025495499128248264, -0.6287978956649517], [-0.710427544708318, 5.387689134439135, -0.6292796856379473], [0.015561464951927196, 0.028307411116027185, 5.479938895739082]], "pbc": [true, true, true], "... | 0.007867 | 0.008707 | [
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-0.... | 0 | 0 | 0.15645 | -0.003288 | 0.16422 | 0.018629 | mattergen | mattergen_base |
mtgn_1293713_Al4Pd4 | Al4 Pd4 | Al4 Pd4 | P2_13 | 198 | -0.000014 | 2026-02-18 10:16:39 | 1,064 | 1.989616 | 1.981028 | 1.997133 | 0.008589 | 0.016106 | 0.007517 | 0.016106 | -42.997935 | 3.448605 | 3.470169 | 3.418675 | -42.880905 | 0.006097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.84315311075945, -0.0050752132930339, 0.0083789885001705], [0.0059341354719685, 4.842779546292301, 0.0149493992421254], [-0.0086405614369489, -0.015180143475271, 4.841897778031028]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.911286202271203, -0.005543426100546094, 0.008568087758799723], [0.005620040823381398, 4.910449071918899, 0.015453467016475073], [-0.008688791763358376, -0.015096933575429992, 4.909685196162873]], "pbc": [true, true, t... | 3.445816 | 3.470169 | [
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0.05615... | [
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0.0583204... | 6 | 6 | -0.02689 | 0.304312 | -0.047694 | 0.320536 | mattergen | mattergen_base |
mtgn_6177029_ | Eu1 As1 Pt1 | Eu1 As1 Pt1 | P-6m2 | 187 | -0.000001 | 2026-02-18 00:34:39 | 1,064 | 2.680115 | 4.724289 | 4.720715 | 2.044174 | 0.003574 | 2.0406 | 2.044174 | -24.318395 | 1.041354 | 3.256257 | 3.264315 | -24.278877 | 0.000447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0635102773850305, -0.0075795097099149, 0.0012075061939892], [0.0075889966088759, 3.7197100024314933, -2.143388018275048], [-0.0014419670621296, -0.0043992411037682, 4.2931985596167195]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.179542222720778, -0.007203366260490414, 0.0014307561166906242], [0.00810012406917441, 3.751160107382306, -2.1595214317571987], [-0.001255171400674096, -0.0029330194944796406, 4.328124141890755]], "pbc": [true, true, t... | 2.520642 | 3.264315 | [
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0.0533574978778... | [
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0.055546... | 6 | 6 | 2.311739 | 0.840145 | 2.363859 | 0.780527 | mattergen | mattergen_base |
mtgn_6117666_ | Nd1 Ag1 Hg1 | Nd1 Ag1 Hg1 | P-6m2 | 187 | -0.000004 | 2026-02-18 03:51:33 | 1,064 | 5.155807 | 4.151235 | 4.150475 | 1.004573 | 0.000759 | 1.005332 | 1.005332 | -11.631206 | 6.818515 | 3.988765 | 3.988652 | -9.010992 | 0.001752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0548476992853573, -0.0004207303910424, -5.40818720883e-05], [0.0004376473202286, 4.379791765077215, -2.5288459344156675], [-0.0007884716246878, 0.0002465878833576, 5.05800828999559]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4462713061722816, -0.00016498633115693049, 0.00039962480582495647], [0.0005461778203964867, 4.309766694451767, -2.4878564377738903], [-0.0002996585537781136, 8.697695071539872e-05, 4.97575566477083]], "pbc": [true, tr... | 4.931977 | 6.818515 | [
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-0.03555... | 6 | 6 | 1.05541 | 1.806127 | 1.129286 | 2.255276 | mattergen | mattergen_base |
mtgn_3273708_Ni2Te4 | Ni2 Te4 | Ni1 Te2 | P-3m1 | 164 | -0.000013 | 2026-02-18 09:44:21 | 1,064 | 4.685091 | 6.09726 | 5.756013 | 1.412169 | 0.341247 | 1.070922 | 1.412169 | -24.794 | 6.067823 | 5.46019 | 4.290453 | -25.465372 | 0.005556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8742685737025675, -0.001140914049552, -0.0013880711471248], [0.001959625457558, 5.096172440043761, -0.0077539155634647], [0.0034105788225888, 0.002555094309194, 6.703443660773608]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.900040729384432, -0.0008247787684252348, -0.00181901967779517], [0.002418243372364881, 5.18726577218095, -0.013809006926054334], [0.0027050874727894735, -0.0052883830022211675, 6.75904326287234]], "pbc": [true, true, ... | 5.272822 | 6.067823 | [
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0.132527845300... | [
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0.1348500249... | 6 | 6 | 2.091263 | 0.541216 | 2.306568 | 0.570736 | mattergen | mattergen_base |
mtgn_4146628_PrSiI | Pr2 Si2 I2 | Pr2 Si2 I2 | P-3m1 | 164 | -0.000018 | 2026-02-18 08:45:27 | 1,064 | 2.627089 | 2.513191 | 2.980066 | 0.113899 | 0.466876 | 0.352977 | 0.466876 | -33.382393 | 3.581968 | 3.825575 | 0.519418 | -29.875368 | 0.05256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098039170809922, 0.0032794870106975, -0.0144669189003436], [-2.0527674434021064, 3.5534119255775245, 0.011041982210333], [0.0016913574063657, -0.010951984451539, 11.672917475119535]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.209381489017978, 0.003858931847853373, -0.01647768638355855], [-2.1081826271746, 3.6419572361337895, 0.01616352536593131], [-0.0008947898368367006, 0.005198239980623966, 12.572799585087722]], "pbc": [true, true, true]... | 2.642321 | 3.825575 | [
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0.0048... | 6 | 6 | 0.211183 | 1.233505 | 0.186703 | 1.574538 | mattergen | mattergen_base |
mtgn_816584_Na1P1F6 | Na1 P1 F6 | Na3 P3 F18 | R-3 | 148 | -0.000496 | 2026-02-18 01:13:01 | 1,064 | 1.382353 | 1.382353 | 1.382245 | 0 | 0.000109 | 0.000109 | 0.000109 | -39.322926 | 0.000326 | 0.000326 | 0.000326 | -39.778065 | 0.029317 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.474311405029889, 0.0094851120117857, 2.387958193963689], [1.591298241294561, 4.182589716858241, 2.387207669260861], [-0.0071293632234213, -0.0031867643074759, 5.39880565671064]], "pbc": [true, true, true], "a": 5.0716... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630048422674401, 0.008437204077139018, 2.462431137341097], [1.645557329543655, 4.322383226695033, 2.4613818797757796], [0.012947023373339124, 0.01036505816332747, 5.52914774989199]], "pbc": [true, true, true], "a": 5.... | 0.000326 | 0.000326 | [
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-0.1874979801... | 6 | 8 | 0.094565 | 0.108298 | 0.08882 | 0.007295 | mattergen | dft_band_gap |
mtgn_3536761_K2Ca1Pb1O4 | K2 Ca1 Pb1 O4 | K2 Ca1 Pb1 O4 | P2/m | 10 | -0.000001 | 2026-02-18 07:57:35 | 1,064 | 2.119275 | 2.409398 | 2.27244 | 0.290123 | 0.136958 | 0.153165 | 0.290123 | -40.993003 | 0.154676 | 0.169109 | 0.060684 | -41.269451 | 0.003194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4659258094091623, 0.0094753308052323, -0.0068884901752513], [-0.0186141229021762, 5.670160045998458, -1.828908454848778], [0.0136115607109376, 0.013518324172687, 6.511579698977395]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5048302897682917, 0.00988900240447137, -0.006852101885554457], [-0.018288966471447347, 5.710397269812459, -1.8356051902803203], [0.013866551977686856, 0.010903243958484705, 6.527208453305216]], "pbc": [true, true, tru... | 0.128156 | 0.169109 | [
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-0.039... | 0 | 0 | 0.070488 | -0.007818 | 0.0717 | -0.012654 | mattergen | mattergen_base |
mtgn_4149366_CdGeBr4 | Cd1 Ge1 Br4 | Cd2 Ge2 Br8 | C2/m | 12 | -0.00003 | 2026-02-18 01:51:05 | 1,064 | 2.449959 | 2.423095 | 2.391649 | 0.026864 | 0.031446 | 0.05831 | 0.05831 | -16.122665 | 0.009939 | 0.009451 | 0.00922 | -16.486094 | 0.038515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.89002800764431, 0.0034947761957784, -1.0284395982309766], [-0.8106173614676905, 6.203529389813983, -3.043653296966796], [-0.1021333444855313, -0.1769370527585328, 7.533684788277511]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9361522222049934, 0.0052759535058411414, -1.0384814916511536], [-0.8223784202687843, 6.269090092806452, -3.092021339388817], [0.02777371551484301, 0.05797761961562486, 8.103599347264138]], "pbc": [true, true, true], "... | 0.009536 | 0.009939 | [
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0.0169786... | 6 | 6 | 0.057532 | 0.048889 | 0.054922 | 0.066679 | mattergen | mattergen_base |
mtgn_3247276_Ca2Ga2N2 | Ca2 Ga2 N2 | Ca2 Ga2 N2 | P4/nmm | 129 | -0.000005 | 2026-02-18 08:19:13 | 1,064 | 1.687283 | 1.687199 | 3.552688 | 0.000083 | 1.865489 | 1.865406 | 1.865489 | -30.541009 | 1.851735 | 1.851767 | 0.156825 | -31.041451 | 0.004349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.548427166837236, 0.0011932476631927, 0.0021167156703456], [-0.0013367361936986, 3.5484023347066245, -0.001518309817836], [-0.0037890511736834, 0.0026206385251906, 7.545770037030885]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5856408663699866, 0.001260165198285567, 0.0021578545376257285], [-0.0012964617699260095, 3.585687504590911, -0.0013975654230983432], [-0.0037513668217711445, 0.0029134914268647326, 7.560217827882004]], "pbc": [true, t... | 1.286776 | 1.851767 | [
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0.04317... | 6 | 6 | 1.63042 | 1.30609 | 1.6994 | 1.249567 | mattergen | mattergen_base |
mtgn_6117572_ | Hf4 N2 | Hf8 N4 | I4_1/amd | 141 | -0.000011 | 2026-02-18 09:44:40 | 1,064 | 5.176805 | 4.824127 | 5.110737 | 0.352678 | 0.28661 | 0.066068 | 0.352678 | -63.978414 | 3.578172 | 3.656693 | 2.718297 | -63.856941 | 0.000981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.070243014327169, 0.0027002560889711, -1.763518837054211], [-0.7601965102927588, 3.999771162391906, -1.7608865337280615], [0.0095676209728219, 0.0089594218859039, 5.616163916277816]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.101201577531449, 0.0011753266477834365, -1.7741439444693357], [-0.767626655252896, 4.029620917165285, -1.7717947738065298], [0.014749352043220016, 0.014772322817663872, 5.661807297282998]], "pbc": [true, true, true], ... | 3.31772 | 3.656693 | [
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0.149428... | 6 | 6 | 1.13081 | 5.209401 | 1.191537 | 5.345469 | mattergen | mattergen_base |
mtgn_6123234_ | Na2 Tl4 | Na4 Tl8 | C2/m | 12 | -0.000122 | 2026-02-18 05:39:29 | 1,064 | 3.563664 | 3.616132 | 4.141131 | 0.052467 | 0.524999 | 0.577466 | 0.577466 | -12.11259 | 6.398414 | 5.409067 | 3.25393 | -12.622181 | 0.006344 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.15694488690868, -0.0128814440770219, -0.0410244524144884], [-2.567926478179832, 4.753187392320211, -1.0687672290806247], [-0.0329813631543931, 0.8372377662996758, 6.686482256379156]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.325515918620691, -0.01004740898196694, -0.006791804983162771], [-2.656442927925205, 4.867581731130654, -1.1216304699699342], [0.01159786626769025, 0.8083144425734288, 6.69409999310397]], "pbc": [true, true, true], "a"... | 5.020471 | 6.398414 | [
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-0.0... | 6 | 6 | 0.503621 | 2.533748 | 0.4644 | 2.438484 | mattergen | mattergen_base |
mtgn_6017241_ | Na2 Co2 P2 | Na2 Co2 P2 | P4/nmm | 129 | -0.000003 | 2026-02-18 07:56:46 | 1,064 | 4.473118 | 4.473249 | 3.224163 | 0.000131 | 1.249086 | 1.248955 | 1.249086 | -30.372028 | 1.800634 | 1.808495 | 1.305192 | -30.699085 | 0.028221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.690287867542442, 0.000656214837636, 6.35135939458e-05], [-0.0007017287131876, 3.691180521243395, 0.0016131999266714], [0.0005450592972723, -0.0034579130148074, 6.6702156438008995]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7643366482061738, 0.0006381842592856044, -0.00021053985598843236], [-0.0007468963813948732, 3.763806361472151, 0.0022746679659568485], [6.561756590406335e-05, -0.002447861319901331, 6.934819691975392]], "pbc": [true, ... | 1.638107 | 1.808495 | [
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0.0365555... | 6 | 6 | 0.515459 | 0.245805 | 0.515726 | 0.232303 | mattergen | mattergen_base |
mtgn_3302494_Li2Mg2Cd2 | Li2 Mg2 Cd2 | Li2 Mg2 Cd2 | P6_3/mmc | 194 | -0.000681 | 2026-02-18 05:31:47 | 1,064 | 5.838874 | 5.814251 | 7.96708 | 0.024623 | 2.152829 | 2.128206 | 2.152829 | -9.365238 | 8.799299 | 8.801916 | 3.719807 | -9.909719 | 0.000405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.727164136159935, -0.0017325693365693, 0.000754237441361], [-2.362218988209182, 4.092853661786999, 0.001175548271024], [-0.0006533622754775, -0.001890668024304, 5.946138086104908]], "pbc": [true, true, true], "a": 4.72... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.820893443034735, -0.0015938713664580637, 0.0009134271233324141], [-2.4089065308104605, 4.174766464083543, 0.001602647384326333], [-0.00047061499331094365, -0.0011990744531400381, 5.972049182797323]], "pbc": [true, tru... | 7.107007 | 8.801916 | [
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-0.056... | 6 | 6 | 0.526607 | 1.138304 | 0.535193 | 1.025911 | mattergen | mattergen_base |
mtgn_6223826_ | V1 Cu1 F6 | V3 Cu3 F18 | R-3 | 148 | -0.000006 | 2026-02-18 03:22:34 | 1,064 | 2.090218 | 2.199702 | 2.12042 | 0.109484 | 0.079282 | 0.030202 | 0.109484 | -42.168 | 1.598565 | 1.477223 | 1.708883 | -40.615547 | 0.05382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4154785492546935, -0.1449648108027764, -2.3523462879590564], [-2.692913059648712, 4.21571282702362, -0.0029327892309388], [0.0377208233051472, 0.031365975673698, 5.375075153855606]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.667257851320169, 0.06946857643695362, -2.374319089644058], [-2.6456499604836092, 4.248670665317499, -0.0014748719810748477], [-0.022801497150881055, -0.005927183427998222, 5.309437529484225]], "pbc": [true, true, true... | 1.59489 | 1.708883 | [
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mtgn_6193121_ | Rh2 S2 Br2 | Rh4 S4 Br4 | C2/m | 12 | -0.000026 | 2026-02-18 05:56:41 | 1,064 | 4.635739 | 4.003668 | 3.899323 | 0.632071 | 0.104345 | 0.736416 | 0.736416 | -28.742368 | 0.366705 | 0.483482 | 0.504895 | -29.007338 | 0.041805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3626215001446527, 0.0008152237613989, -0.8446197837605273], [-0.6792558409601028, 5.794509620904638, -2.6963594321844746], [-0.0932121371138116, -0.398545301458793, 6.7494783748370715]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.399268178745406, 0.0001889905090610371, -0.8554218501450733], [-0.6628111948983353, 5.853582193551891, -2.6315233586151416], [0.031099050728674357, -0.041608353325587176, 7.335866340281408]], "pbc": [true, true, true]... | 0.451694 | 0.504895 | [
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0.1326... | 6 | 6 | 0.733757 | 0.168874 | 0.736584 | 0.176805 | mattergen | mattergen_base |
mtgn_6057111_ | Sr1 Rh1 F6 | Sr3 Rh3 F18 | R-3 | 148 | -0.000035 | 2026-02-18 01:50:06 | 1,064 | 1.713418 | 1.707905 | 1.693241 | 0.005512 | 0.014664 | 0.020176 | 0.020176 | -39.290434 | 0.022353 | 0.023245 | 0.027669 | -39.782986 | 0.037998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.756288301839057, 0.0031128091300229, 2.4607046774455577], [1.7491671718550872, 4.418460685169415, 2.4550723980158096], [-0.033200672851305, -0.0239094759715452, 5.917921296122895]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913685786102765, 0.0070585318960763735, 2.5436356477689017], [1.8099610982177206, 4.572373991990343, 2.5390786662045097], [0.01622389450746861, 0.011258460058028228, 6.019609731751623]], "pbc": [true, true, true], "a"... | 0.024422 | 0.027669 | [
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-0... | 6 | 6 | 0.145507 | 0.028562 | 0.149096 | 0.044649 | mattergen | mattergen_base |
mtgn_4117402_NdSbTe | Nd2 Sb2 Te2 | Nd2 Sb2 Te2 | P4/nmm | 129 | -0.000008 | 2026-02-18 10:49:10 | 1,064 | 2.364912 | 2.383759 | 3.972294 | 0.018846 | 1.588536 | 1.607382 | 1.607382 | -36.729749 | 5.146534 | 5.127826 | 1.83832 | -31.048487 | 0.014997 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.327839549878502, -0.0003743079051338, -0.0043279055707585], [-0.0003574450194178, 4.328187891747621, 0.0004752872369855], [0.0065984949930638, 0.0035109115633311, 9.288178535890511]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3560727426857175, -8.75716564584901e-06, -0.005923488442978565], [8.426337983843495e-06, 4.35644819370368, -0.000809959195416321], [0.0035712853188295877, 0.0007751141647104627, 9.581866116062834]], "pbc": [true, true... | 4.03756 | 5.146534 | [
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0.082651260... | 6 | 6 | 0.128648 | 1.096503 | 0.044357 | 1.378037 | mattergen | mattergen_base |
mtgn_3381269_Cs2Er1F5 | Cs2 Er1 F5 | Cs4 Er2 F10 | Immm | 71 | -0.000439 | 2026-02-18 12:51:25 | 1,064 | 1.483808 | 1.554928 | 1.541785 | 0.07112 | 0.013143 | 0.057977 | 0.07112 | -45.252992 | 0.009267 | 0.001254 | 0.001167 | -43.628437 | 0.008887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4633240273597465, -0.0146179856226116, -7.15042212186e-05], [-2.2008399290882457, 6.399244649337099, -3.3888494340579163], [-0.0002419573744192, -0.0187508124077747, 6.839159841140073]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442891383026245, -0.011829236274455571, -9.73451807593319e-05], [-2.1865165282796917, 6.472632058208052, -3.3814650526024477], [-0.00027178139393541133, -0.012129118160387703, 6.837218156186321]], "pbc": [true, true, ... | 0.003896 | 0.009267 | [
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mtgn_6241193_ | V1 Mo5 | V2 Mo10 | C2/m | 12 | -0.000011 | 2026-02-18 14:07:22 | 1,064 | 6.733148 | 6.534557 | 6.748961 | 0.198591 | 0.214404 | 0.015813 | 0.214404 | -64.066507 | 2.311014 | 2.485325 | 2.594547 | -63.79493 | 0.001263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.964862500881964, -0.0051899065231799, 1.8586246285376518], [1.318804096598266, 4.369194375326575, 2.317058522833442], [0.0020677868637166, 0.0034896188837087, 5.113709425823197]], "pbc": [true, true, true], "a": 4.378... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019946413064376, 0.0005965289237287415, 1.893509152610828], [1.342790348190064, 4.445529751231786, 2.362249027125783], [0.0027453515490351017, 0.00608418692985883, 5.208300466014206]], "pbc": [true, true, true], "a": ... | 2.463629 | 2.594547 | [
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0.397660569594158... | 6 | 6 | 0.72371 | 2.303641 | 0.757227 | 2.395134 | mattergen | mattergen_base |
mtgn_6233743_ | Y3 Rh2 Pb3 | Y3 Rh2 Pb3 | P-62m | 189 | -0.000002 | 2026-02-18 10:40:14 | 1,064 | 2.520167 | 4.39441 | 4.39355 | 1.874242 | 0.00086 | 1.873382 | 1.874242 | -49.366226 | 4.896738 | 3.56148 | 3.562131 | -50.295158 | 0.000988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5820942509339972, 0.0004454489092355, 0.0001116602009304], [-0.0012162524452983, 6.6997326144627865, -3.8661629949045095], [0.0002026569279029, -0.000110104934215, 7.735407607059546]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.65035569662772, 0.0006071549089471019, 0.00010109337629017544], [-0.000932111224669333, 6.792711789171065, -3.919181655751799], [0.000178489351337235, -0.00016373516839652768, 7.841397020273647]], "pbc": [true, true, ... | 4.006783 | 4.896738 | [
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0.022228918... | 6 | 6 | 0.586199 | 1.770361 | 0.440458 | 1.72364 | mattergen | mattergen_base |
mtgn_6172328_ | Ti1 Cr1 F6 | Ti3 Cr3 F18 | R-3 | 148 | -0.000018 | 2026-02-18 11:39:34 | 1,064 | 1.451238 | 1.450525 | 1.464601 | 0.000713 | 0.014077 | 0.013364 | 0.014077 | -51.719673 | 0.282828 | 0.291756 | 0.286631 | -51.555431 | 0.092267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.022504999443699, -0.0267287663684231, -0.0044663802878028], [-2.4930617075757615, 3.626576314549812, -2.410653048755534], [0.0052109288358521, 0.1240655966003887, 5.407543204538761]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.347303485533082, -0.0012027353806224298, -0.0022889649583359858], [-2.6338104107408813, 4.038287494916456, -2.560931614846033], [0.006927372407497654, -0.014247319215623397, 5.526435619735778]], "pbc": [true, true, tr... | 0.287072 | 0.291756 | [
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mtgn_3541514_Mn4Si4 | Mn4 Si4 | Mn4 Si4 | P2_13 | 198 | -0.000002 | 2026-02-18 10:46:23 | 1,064 | 4.842968 | 4.842521 | 4.844657 | 0.000447 | 0.002136 | 0.001689 | 0.002136 | -61.284217 | 1.877082 | 1.878433 | 1.877605 | -61.974243 | 0.001472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.47866091313462, -0.0119981637830819, 0.0084896211339879], [0.0122364099252875, 4.47877749604509, 0.0126246655220668], [-0.0085083717958913, -0.0124841993891961, 4.479387915383075]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.511730014219218, -0.012202277851726482, 0.008634461629832278], [0.012212710102115448, 4.512296207004352, 0.012696478266765792], [-0.008489096960678085, -0.012599541463446417, 4.512638248060186]], "pbc": [true, true, t... | 1.877707 | 1.878433 | [
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0.09720449736... | 6 | 6 | 0.029754 | 0.109272 | 0.062644 | 0.112886 | mattergen | mattergen_base |
mtgn_568618_Te2Mo1 | Te2 Mo1 | Te6 Mo3 | R3m | 160 | -0.000016 | 2026-02-18 12:56:45 | 1,064 | 5.139822 | 5.1733 | 4.080193 | 0.033477 | 1.093107 | 1.05963 | 1.093107 | -18.001033 | 0.811896 | 0.831404 | 0.14688 | -17.953312 | 0.044823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.432207853761144, 0.0004171844643738, 0.7798271120410417], [1.6265556427090586, 3.022079535224339, 0.777117758928032], [0.1635485928834072, 0.0912431188099765, 7.337793298236142]], "pbc": [true, true, true], "a": 3.519... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4680521543425913, 0.0008010644559646724, 0.7881728448697645], [1.6433160774392686, 3.0535420992341167, 0.787346327152248], [0.0033394439147942712, 0.0023188435710421503, 7.996572290655323]], "pbc": [true, true, true],... | 0.596727 | 0.831404 | [
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0.18923178241... | 6 | 6 | 1.884238 | 0.345384 | 1.909536 | 0.410862 | mattergen | mattergen_base |
mtgn_563366_Mo1Se2 | Mo1 Se2 | Mo3 Se6 | R3m | 160 | -0.000001 | 2026-02-18 13:19:30 | 1,064 | 3.742194 | 3.774316 | 2.683049 | 0.032121 | 1.091267 | 1.059146 | 1.091267 | -19.962331 | 0.098579 | 0.100786 | 0.01871 | -19.855679 | 0.129916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.212934501212143, 0.0009972691363606, 0.7313492955687549], [1.522804409279916, 2.828728496926563, 0.728881987765665], [-0.5528287295627314, -0.3250504627841835, 9.845530946804814]], "pbc": [true, true, true], "a": 3.29... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2434338030686374, 0.000971542014635497, 0.7395012597022832], [1.5370811802967828, 2.856702951763337, 0.7376801737342462], [-0.021181018892149885, -0.01154520239095106, 7.592910202229491]], "pbc": [true, true, true], "... | 0.072692 | 0.100786 | [
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0.2148162... | 6 | 6 | 0.903822 | 0.049052 | 0.931141 | 0.061918 | mattergen | chemical_system_energy_above_hull |
mtgn_3497924_Hf1Cr1F6 | Hf1 Cr1 F6 | Hf1 Cr1 F6 | P-1 | 2 | -0.000006 | 2026-02-18 13:42:31 | 1,064 | 1.500801 | 1.525756 | 1.563779 | 0.024954 | 0.038023 | 0.062977 | 0.062977 | -56.008016 | 0.022455 | 0.020744 | 0.017426 | -55.743248 | 0.029172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.805757145796091, -0.0543981436332184, 2.5495095781934305], [1.5330678997171931, 4.5678307436004415, 2.724509491427081], [-0.1317400948919417, 0.1189356633135233, 5.74670556849722]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.907744005458015, -0.031249827573789277, 2.644123299281387], [1.602626652391087, 4.679661976633537, 2.8002196156688206], [-0.06783732639234397, 0.14076115666159172, 5.836023078087351]], "pbc": [true, true, true], "a": ... | 0.020208 | 0.022455 | [
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mtgn_3311042_V1Ag1F6 | V1 Ag1 F6 | V3 Ag3 F18 | R-3 | 148 | -0.000059 | 2026-02-18 12:25:50 | 1,064 | 3.059494 | 3.182923 | 3.301116 | 0.123429 | 0.118193 | 0.241622 | 0.241622 | -40.831841 | 1.783677 | 1.910681 | 2.127432 | -38.844402 | 0.058966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.160167993732464, -0.0132159745559929, 0.0333663178978549], [2.5534120564792713, 3.7491900892893177, 2.4148826478658867], [-0.0276385278788633, -0.0885531704552895, 5.6657784058618414]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.456168147944895, 0.017630863687668284, 0.04156156898179951], [2.7258459052851207, 4.003503148783793, 2.54167479750381], [-0.021800223515203363, -0.02710810241476059, 5.850597496326137]], "pbc": [true, true, true], "a"... | 1.940597 | 2.127432 | [
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-0.097... | 6 | 6 | 0.116667 | 0.096286 | 0.114935 | 0.138896 | mattergen | mattergen_base |
mtgn_3342183_K2Co2P2 | K2 Co2 P2 | K2 Co2 P2 | P4/nmm | 129 | -0.000002 | 2026-02-18 13:30:55 | 1,064 | 3.669708 | 3.670751 | 1.048912 | 0.001042 | 2.621838 | 2.620796 | 2.621838 | -29.929443 | 1.772021 | 1.772035 | 3.398473 | -30.226391 | 0.038271 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.658188944119123, 0.0014929090197429, 0.0039687578959543], [-0.0014691816764154, 3.6580174055648533, 0.0039929113629372], [-0.0065059880746928, 0.0045004794129806, 10.405070994318137]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.789582887028289, 0.002273515699117761, 0.005741486820576888], [-0.0007942122741765908, 3.790717942023592, 0.004312012490351858], [-0.0013721582793127076, 0.005468900648174896, 10.358031441397962]], "pbc": [true, true,... | 2.314176 | 3.398473 | [
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0.035456094... | 6 | 6 | 0.366011 | 0.315891 | 0.429295 | 0.345773 | mattergen | mattergen_base |
mtgn_1312058_Ce4Fe4 | Ce4 Fe4 | Ce8 Fe8 | C2/c | 15 | -0.001235 | 2026-02-18 14:12:27 | 1,064 | 5.786048 | 5.78571 | 5.223144 | 0.000338 | 0.562566 | 0.562904 | 0.562904 | -57.648803 | 3.620269 | 3.593137 | 3.354196 | -58.546795 | 0.064692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.479035808899281, -0.0568720394915129, -1.0300144422521855], [0.1861967106829779, 4.508613666762288, 0.873423673343821], [-0.0184731869621245, 0.2796730248973578, 7.384669436984025]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.424280994406286, -0.006667700870049837, -1.1534635897910341], [0.2336966329659249, 4.429079216646702, 0.9773952057356216], [-0.06873497724209046, 0.3233363200154823, 8.081030121410341]], "pbc": [true, true, true], "a"... | 3.522534 | 3.620269 | [
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0.154... | 6 | 6 | 0.164353 | 2.44575 | 0.122111 | 2.216102 | mattergen | mattergen_base |
mtgn_4156716_IrOs2 | Ir2 Os4 | Ir4 Os8 | C2/m | 12 | -0.000014 | 2026-02-18 13:49:22 | 1,064 | 5.090963 | 5.404082 | 4.556631 | 0.313119 | 0.847451 | 0.534332 | 0.847451 | -62.603819 | 2.436042 | 4.05005 | 4.60734 | -62.563869 | 0.004893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7310462261110504, -0.0024595175452212, 0.0018791490165252], [1.3618369415264535, 4.78848991288693, 1.172228329011432], [-0.0057072181607916, -0.0101510988272503, 6.42312578481793]], "pbc": [true, true, true], "a": 2.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7616392543902037, -0.00046194803802347716, 0.002199855267892082], [1.380762615383716, 4.841086690405052, 1.1819201631850198], [-0.005075406037980939, -0.010905881571660883, 6.477764708763536]], "pbc": [true, true, tru... | 3.697811 | 4.60734 | [
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-0.0944252966198542... | 6 | 6 | 1.312107 | 0.841469 | 1.386928 | 0.808128 | mattergen | mattergen_base |
mtgn_4097003_NaAsPd | Na2 As2 Pd2 | Na4 As4 Pd4 | I4/mmm | 139 | -0.005598 | 2026-02-18 12:52:08 | 1,064 | 1.612182 | 1.581668 | 3.112191 | 0.030515 | 1.530523 | 1.500009 | 1.530523 | -25.213636 | 1.70998 | 1.777491 | 0.686173 | -25.26017 | 0.017459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.104099279183707, 0.07963945496812, -1.2632099246172503], [-0.2789264590095473, 4.096343617497784, -1.2589095569576814], [-0.1654315363937282, -0.1897840184449436, 7.128368060875558]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112522053111116, -0.005906170256339414, -1.2318461322072556], [-0.36512818519094004, 4.099752954863654, -1.2283628829162816], [0.009308146431477742, -0.001147147965596361, 7.520350480798339]], "pbc": [true, true, true... | 1.391214 | 1.777491 | [
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0.009617347929... | 6 | 6 | 1.126741 | 0.361078 | 0.92899 | 0.316407 | mattergen | mattergen_base |
cd-251207-56ef280147184878806a1c0e125a82dd | Ca3 N5 | Ca6 N10 | C2/m | 12 | -0.00062 | 2026-02-18 12:24:20 | 1,064 | 2.774427 | 1.798931 | 2.399709 | 0.975496 | 0.600777 | 0.374718 | 0.975496 | -51.80364 | 3.718984 | 1.813299 | 2.330408 | -52.089947 | 0.013082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.625660755731606, 0.0076293248804066, -0.685168313756483], [-0.3678284750925619, 4.639570165516413, -1.9338110467665932], [-0.0316155712905087, -0.0317995289266225, 6.5038088152011415]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5690356483989722,0.0,-0.6842995914229965],[-0.3772742579473345,4.6989252010236955,-1.9593789837657927],[0.0,0.0,6.66086764]],"pbc":[true,true,true],"a":3.63404477,"b":5.10503672,"c":6.66086764,"alpha":112.57006383,"beta":100.... | 2.620897 | 3.718984 | [
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0.1... | 6 | 6 | 0.446514 | 1.528946 | 0.456162 | 1.392053 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=874-step=34125.ckpt |
mtgn_4159927_GdYC | Gd1 Y1 C1 | Gd1 Y1 C1 | P3m1 | 156 | -0.000019 | 2026-02-18 10:41:12 | 1,064 | 3.366701 | 3.368372 | 3.500748 | 0.001672 | 0.132376 | 0.134047 | 0.134047 | -30.512207 | 1.381041 | 1.376021 | 1.172321 | -30.528488 | 0.008202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5616592174266715, -0.0004208023050351, 0.0002485431492928], [-1.781076266174214, 3.0846596206485914, -0.0015458263981992], [-0.0015189075567685, -0.0006513704788261, 6.211260911251662]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6076357682770968, -5.90212869968626e-05, 0.0008998395467749406], [-1.803749889360293, 3.1243663623805524, -0.001487779047717517], [-0.0004004522877170867, 0.0001663570289913883, 6.32003987844092]], "pbc": [true, true,... | 1.309794 | 1.381041 | [
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0.09... | 6 | 6 | 0.402793 | 2.589576 | 0.389699 | 2.529214 | mattergen | mattergen_base |
mtgn_6124782_ | Ba2 Sn2 Pt2 | Ba4 Sn4 Pt4 | C2/m | 12 | -0.000056 | 2026-02-18 14:28:46 | 1,064 | 3.476677 | 4.445668 | 3.328862 | 0.96899 | 1.116806 | 0.147816 | 1.116806 | -28.317691 | 3.715156 | 2.694747 | 2.717926 | -28.622871 | 0.018834 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.38219455469838, -0.0011321111373841, -1.6147077938814343], [-0.3263629832156379, 5.987735804296565, -0.8885805536188585], [-0.0678630763908224, 0.0784687065605348, 6.562082203899045]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.449132122852881, -0.0012034167485020669, -1.6401065657605007], [-0.3779737390788607, 6.136629788890446, -1.0290250218435884], [-0.06289218979968071, -0.0580804060870136, 6.681596773743313]], "pbc": [true, true, true],... | 3.04261 | 3.715156 | [
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0.064898... | 6 | 6 | 1.455484 | 2.308476 | 1.14238 | 2.232192 | mattergen | mattergen_base |
mtgn_3589234_Tb1Ga1Si1 | Tb1 Ga1 Si1 | Tb1 Ga1 Si1 | P-6m2 | 187 | -0.00055 | 2026-02-18 14:36:17 | 1,064 | 3.813146 | 4.803203 | 4.797799 | 0.990056 | 0.005404 | 0.984652 | 0.990056 | -22.177189 | 2.437475 | 2.535006 | 2.525742 | -15.023015 | 0.000436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.958341988419016, -0.0039962083512617, 0.0028561058519562], [-0.0024084487354315, 3.5711652601097756, -2.0593409709891306], [0.0013977839918672, -0.0037848546919655, 4.121832305925879]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.046269645381706, -0.0009139934821634276, 0.0007269164641273868], [0.00130279547306211, 3.5774001399117643, -2.0619753052245637], [-0.0005753269877682354, -0.0017612857024033996, 4.13063253082212]], "pbc": [true, true,... | 2.499408 | 2.535006 | [
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-0.023550... | 6 | 6 | 0.287057 | 1.37812 | 0.281138 | 1.420958 | mattergen | mattergen_base |
mtgn_5580693_NaVF6 | Na1 V1 F6 | Na4 V4 F24 | Fm-3m | 225 | -0.000957 | 2026-02-18 15:26:27 | 1,064 | 1.777286 | 1.777314 | 1.776948 | 0.000028 | 0.000366 | 0.000338 | 0.000366 | -43.361694 | 0.006639 | 0.006639 | 0.006641 | -41.119419 | 0.008718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.935145612082455, -0.0027799830435402, 2.8542089863651117], [1.6474699104087656, 4.65435199257363, 2.85184920389262], [-0.003364984600068, -1.56729103689e-05, 5.699666589890183]], "pbc": [true, true, true], "a": 5.7010... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.060633315709265, -0.0021789393857847626, 2.9283273972434847], [1.6905654562599364, 4.772446674119475, 2.9249174337381048], [-0.0022692865458634297, -0.0003934070382796707, 5.845632248895012]], "pbc": [true, true, true... | 0.00664 | 0.006641 | [
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-0.12009... | 6 | 6 | 0.104219 | 0.03993 | 0.092091 | 0.046558 | mattergen | space_group |
mtgn_6156439_ | Na1 Os1 F6 | Na3 Os3 F18 | R-3 | 148 | -0.000794 | 2026-02-18 16:41:12 | 1,064 | 1.71088 | 1.710208 | 1.713713 | 0.000672 | 0.003505 | 0.002832 | 0.003505 | -40.303855 | 0.003302 | 0.003304 | 0.003326 | -40.673962 | 0.017835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.737440861808437, -0.0085273399815612, 2.4852936217855577], [1.7305545703287537, 4.40911341843681, 2.4845088235906427], [-0.0140549759375857, -0.0061576762969005, 5.793629093474527]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878965320635215, -0.004386330315501929, 2.5645539078708652], [1.7855276993802243, 4.5453608677815955, 2.565313524573495], [0.015530775230572674, 0.016100797293451766, 5.921285099699954]], "pbc": [true, true, true], "a... | 0.003311 | 0.003326 | [
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-0.111414... | 6 | 6 | 0.188877 | -0.018783 | 0.177707 | -0.006281 | mattergen | mattergen_base |
mtgn_5576873_KReF6 | K1 Re1 F6 | K4 Re4 F24 | Fm-3m | 225 | -0.001447 | 2026-02-18 15:57:48 | 1,064 | 1.482574 | 1.482608 | 1.482372 | 0.000034 | 0.000236 | 0.000202 | 0.000236 | -43.326264 | 0.005059 | 0.005059 | 0.005093 | -43.944267 | 0.000846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.582121180656323, 0.0072115100689445, 3.2067265644033576], [1.8630749803467639, 5.257502547385201, 3.2041509410536184], [0.0140252535994834, 0.0107611650244713, 6.432418633887118]], "pbc": [true, true, true], "a": 6.43... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.609896753872106, 0.004779772399557828, 3.2207611726810814], [1.8704423758197857, 5.280768634500485, 3.2174460678427126], [0.012131128007784412, 0.008527738117733911, 6.463985933864194]], "pbc": [true, true, true], "a"... | 0.00507 | 0.005093 | [
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mtgn_1034756_Ta1Ti1Se6 | Ta1 Ti1 Se6 | Ta1 Ti1 Se6 | Pmm2 | 25 | -0.000742 | 2026-02-18 16:13:48 | 1,064 | 3.563565 | 5.210685 | 3.715003 | 1.64712 | 1.495682 | 0.151438 | 1.64712 | -46.289876 | 3.031501 | 1.029241 | 0.743203 | -46.53891 | 0.038085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5034734406864216, -0.0065511494546428, -0.0036845568537169], [0.0106239574004166, 5.297711132960879, 0.0336482986954096], [0.0024532973845139, -0.007401146269413, 9.199079663647833]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5296363645792614, -0.006889540907605049, -0.0037191187347985315], [0.01032274435484006, 5.3689929442828666, 0.02870066659541393], [0.002844919318575253, -0.019116272481744523, 9.672235580978356]], "pbc": [true, true, ... | 1.601315 | 3.031501 | [
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0.03584641... | 6 | 6 | 1.166988 | 0.771524 | 1.326968 | 0.743674 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4094049_TlIrF6 | Tl1 Ir1 F6 | Tl3 Ir3 F18 | R-3m | 166 | -0.000893 | 2026-02-18 15:28:26 | 1,064 | 1.826929 | 1.827016 | 1.828875 | 0.000087 | 0.001859 | 0.001946 | 0.001946 | -35.238254 | 0.043242 | 0.044581 | 0.042239 | -35.816307 | 0.00685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14571177075532, 0.0448678139574818, -0.6716048415723394], [-0.7789338400840957, 5.089307474964961, -0.6688794443396663], [0.0333236585441797, 0.0406263590962813, 5.192937073352528]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.21530862633129, 0.024430866105353735, -0.696321591576823], [-0.8101923002591845, 5.155386903650212, -0.6929814680271368], [0.018251148054079267, 0.023549737762491366, 5.265315791914641]], "pbc": [true, true, true], "a... | 0.043354 | 0.044581 | [
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-0.0831... | 6 | 6 | 0.185323 | 0.046656 | 0.184298 | 0.057921 | mattergen | mattergen_base |
mtgn_784622_Cs1Os1Cl6 | Cs1 Os1 Cl6 | Cs3 Os3 Cl18 | R-3m | 166 | -0.001449 | 2026-02-18 15:24:29 | 1,064 | 2.571807 | 2.553795 | 2.57602 | 0.018012 | 0.022225 | 0.004213 | 0.022225 | -30.027388 | 0.14762 | 0.136268 | 0.15126 | -29.980608 | 0.009953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.256419737016023, 0.0431747414342631, -1.107585835358979], [-1.3250260507157612, 6.118501232607718, -1.11855511487381], [0.0394066333886163, 0.0626784048322418, 6.365933061449612]], "pbc": [true, true, true], "a": 6.35... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.362653306603564, 0.00790561661580305, -1.158299355418597], [-1.383020973695902, 6.217872325781424, -1.1715243982443737], [0.009918061247431513, 0.02406620228828766, 6.487624587190025]], "pbc": [true, true, true], "a":... | 0.145049 | 0.15126 | [
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-0.0283... | 6 | 6 | 0.188397 | 0.003375 | 0.199518 | 0.010611 | mattergen | mattergen_base |
mtgn_5566968_CaReF6 | Ca1 Re1 F6 | Ca4 Re4 F24 | Fm-3m | 225 | -0.000695 | 2026-02-18 16:38:22 | 1,064 | 1.523352 | 1.523418 | 1.523385 | 0.000066 | 0.000033 | 0.000033 | 0.000066 | -47.35477 | 0.001116 | 0.001116 | 0.001116 | -48.018677 | 0.0024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1782471932293745, -0.0017989749195364, 2.9944088775545783], [1.727682715134708, 4.883106092794748, 2.991317170235107], [-0.0031116485986591, 0.0013809046518485, 5.981584015033577]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.215330530633456, -0.0017207031570244443, 3.0158615127532777], [1.7403218840608756, 4.917684146897338, 3.0124350558424164], [-0.002816409589152799, 0.0012316603988597927, 6.0238882868522685]], "pbc": [true, true, true]... | 0.001116 | 0.001116 | [
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-0.11778... | 0 | 0 | 0.457246 | 0.124953 | 0.458806 | 0.133716 | mattergen | space_group |
mtgn_3558134_Er1H6Ir1 | Er1 H6 Ir1 | Er4 H24 Ir4 | F-43m | 216 | -0.004227 | 2026-02-18 15:18:47 | 1,064 | 2.690076 | 2.676931 | 2.689618 | 0.013145 | 0.012687 | 0.000458 | 0.013145 | -40.060701 | 0.440917 | 0.439384 | 0.439598 | -37.215286 | 0.004841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.755931031015441, -0.012951435041336, 0.0063638374253745], [-2.3691847302786027, 3.3818603943428815, -2.379487298239427], [-0.0015032978942905, -0.0015206373010156, 4.757915728487103]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.818180336517743, -0.010814537351341802, 0.007552180043844535], [-2.39908908596584, 3.431707978782582, -2.412928945415095], [-0.00042270272075684614, -0.0010736593923019006, 4.824355124872246]], "pbc": [true, true, tru... | 0.439966 | 0.440917 | [
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mtgn_4202351_SiSnF6 | Si1 Sn1 F6 | Si3 Sn3 F18 | R-3 | 148 | -0.000746 | 2026-02-18 16:42:02 | 1,064 | 1.64715 | 1.647606 | 1.646816 | 0.000455 | 0.000789 | 0.000334 | 0.000789 | -42.616557 | 0.001973 | 0.001973 | 0.001974 | -43.289635 | 0.021397 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635503106996934, 0.0018816851985562, -2.4509007412493093], [-2.963623946869438, 4.334641962518164, 0.0047022587200487], [0.0203273730427788, 0.0081088533843059, 5.642623803995757]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.713310789299121, -0.002622315467717888, -2.4859130378645777], [-3.0191545185605695, 4.4110841773181, 0.001840999416600603], [0.006649462986368404, -0.005140462745959434, 5.696765790245032]], "pbc": [true, true, true],... | 0.001973 | 0.001974 | [
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-0.164... | 6 | 6 | 0.107836 | -0.029906 | 0.099391 | -0.011511 | mattergen | mattergen_base |
mtgn_6068044_ | Mg6 Cd1 Sn1 | Mg6 Cd1 Sn1 | P-6m2 | 187 | -0.000334 | 2026-02-18 17:48:05 | 1,064 | 1.860412 | 4.590124 | 4.588693 | 2.729712 | 0.001431 | 2.728281 | 2.729712 | -14.245263 | 10.318306 | 7.100974 | 7.103809 | -15.055298 | 0.004249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.159718715391431, -5.4694986545e-06, -0.0018350077340181], [-0.0022441467659457, 5.364935600358476, -3.0984865885111934], [-0.0002700192860177, 0.0013704410317573, 6.194876813575071]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.163290359090437, 0.0005500167597535592, -0.00130024373145567], [-0.002012823449518106, 5.493688076730982, -3.1733006414882863], [0.0004225499549656252, 0.0008399895162412313, 6.34347833607076]], "pbc": [true, true, tr... | 8.174363 | 10.318306 | [
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-0.00616... | 6 | 6 | 0.396554 | 0.524234 | 0.376756 | 0.486453 | mattergen | mattergen_base |
mtgn_3036831_Li1W1F6 | Li1 W1 F6 | Li4 W4 F24 | Fm-3m | 225 | -0.000548 | 2026-02-18 17:37:11 | 1,064 | 1.496071 | 1.500131 | 1.496272 | 0.004059 | 0.003859 | 0.0002 | 0.004059 | -47.230663 | 0.020721 | 0.019798 | 0.020718 | -42.711613 | 0.005198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.808066306710687, 0.0048225165638132, 2.7730956909851967], [1.6027324261861857, 4.528132674489342, 2.7704183906816615], [0.0039944141607343, 0.0030921743132298, 5.55131573614504]], "pbc": [true, true, true], "a": 5.550... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.902409523501871, 0.0023343189665944544, 2.827447535885654], [1.6321440142193866, 4.621609204798612, 2.8240294270680177], [0.0022962393519378272, 0.0010520514373831436, 5.663201571324064]], "pbc": [true, true, true], "... | 0.020412 | 0.020721 | [
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mtgn_6157306_ | Ba1 Ag1 F6 | Ba2 Ag2 F12 | C2/m | 12 | -0.000317 | 2026-02-18 17:51:02 | 1,064 | 2.599134 | 2.182622 | 2.503995 | 0.416513 | 0.321373 | 0.09514 | 0.416513 | -31.70873 | 0.158745 | 0.090762 | 0.148962 | -32.130039 | 0.007669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.096784303929367, 0.0437625111018221, -0.6837649327285467], [-0.8699210297577784, 4.645777192721299, -0.7435317349835092], [0.0840647709834038, 0.0513513029777528, 5.139839829983217]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.142239441336262, 0.017578934459323063, -0.71985329100365], [-0.8988595742732745, 4.712182431660329, -0.7579419381185654], [0.05536165654001615, 0.03875447325499622, 5.192784085314801]], "pbc": [true, true, true], "a":... | 0.132823 | 0.158745 | [
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-0.1115791... | 6 | 6 | 0.365129 | 0.321809 | 0.367603 | 0.29849 | mattergen | mattergen_base |
mtgn_5572334_MgMoF6 | Mg1 Mo1 F6 | Mg4 Mo4 F24 | Fm-3m | 225 | -0.000554 | 2026-02-18 17:23:18 | 1,064 | 1.462065 | 1.461759 | 1.461452 | 0.000307 | 0.000306 | 0.000613 | 0.000613 | -45.847911 | 0.020861 | 0.020934 | 0.021041 | -43.312508 | 0.000846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.827661780974354, -0.0020471982069926, 2.797375405340537], [1.6101872289291093, 4.5510514398921, 2.797447263838772], [-0.0028754630852333, -0.0024926409003359, 5.578588900284743]], "pbc": [true, true, true], "a": 5.579... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.892540874401566, -0.0021222044116258817, 2.8345468900610697], [1.631878400881048, 4.612084030487796, 2.8344529246805337], [-0.0030658584613391703, -0.0028377003264832123, 5.6529788848398335]], "pbc": [true, true, true... | 0.020945 | 0.021041 | [
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mtgn_6157925_ | Li1 Re1 F6 | Li4 Re4 F24 | Fm-3m | 225 | -0.000528 | 2026-02-18 17:34:05 | 1,064 | 1.538528 | 1.53856 | 1.53775 | 0.000032 | 0.000809 | 0.000777 | 0.000809 | -43.940732 | 0.023821 | 0.023788 | 0.023996 | -44.577175 | 0.007299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7949498594592255, 0.001458199757141, 2.7730869117682913], [1.5953292286010525, 4.522924263022728, 2.771277235154804], [-0.0051926913081076, -0.0013097992393491, 5.54049962384771]], "pbc": [true, true, true], "a": 5.53... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.864171698922073, 0.0017111409521115394, 2.8157341371812104], [1.6185418959637576, 4.586561032059846, 2.813960807152456], [-0.0037017869311123507, -0.00014253938711058449, 5.6229996206085255]], "pbc": [true, true, true... | 0.023869 | 0.023996 | [
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-0.102181... | 0 | 6 | 0.299927 | -0.009812 | 0.115313 | 0.01768 | mattergen | mattergen_base |
mtgn_3148845_Tl1Sb1Pd6 | Tl1 Sb1 Pd6 | Tl1 Sb1 Pd6 | P4/mmm | 123 | -0.000464 | 2026-02-18 17:32:58 | 1,064 | 6.683579 | 6.683623 | 8.316428 | 0.000044 | 1.632805 | 1.632849 | 1.632849 | -40.155213 | 5.545884 | 5.54572 | 5.34055 | -40.058899 | 0.002196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.000527035503946, -0.0012137319610845, -0.0018401337414679], [0.0011390221331382, 4.0004104522014865, 8.96745080529e-05], [0.0045401203380325, -0.0009900612624457, 8.043003760350022]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.081561947679367, -0.0010470124479302935, -0.0023650063762256156], [0.0013534270401904917, 4.081073912784839, 0.000347002923283911], [0.0036109513335485324, -0.0004893728000913645, 8.122068195605221]], "pbc": [true, tr... | 5.477385 | 5.545884 | [
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0.0392... | 6 | 6 | 0.939568 | 1.75247 | 0.923676 | 1.830151 | mattergen | mattergen_base |
mtgn_3270438_Hf1Sc1Ga6 | Hf1 Sc1 Ga6 | Hf1 Sc1 Ga6 | P-6m2 | 187 | -0.000535 | 2026-02-18 17:24:45 | 1,064 | 4.834889 | 4.65237 | 4.652343 | 0.182519 | 0.000027 | 0.182545 | 0.182545 | -36.463525 | 3.414257 | 7.057425 | 7.054778 | -38.025486 | 0.005789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8702107955278215, -0.0062045831587546, 0.0041834696603819], [0.0098804550576317, 4.918815895810799, -2.833246876522231], [-0.0046055400667593, -0.0059473820086469, 5.675896299407843]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.784306803639421, -0.00832340301128776, 0.0031980189227009408], [0.008326541276968425, 5.016851779916778, -2.8899014327196335], [-0.005761722351230431, -0.005501953918660775, 5.7903659573542905]], "pbc": [true, true, t... | 5.842153 | 7.057425 | [
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0.027079434... | 6 | 6 | 0.409005 | 2.058815 | 0.390624 | 2.027375 | mattergen | mattergen_base |
mtgn_4113397_NaPdF6 | Na1 Pd1 F6 | Na2 Pd2 F12 | C2/m | 12 | -0.000632 | 2026-02-18 17:55:02 | 1,064 | 2.01853 | 2.006402 | 1.979526 | 0.012128 | 0.026876 | 0.039003 | 0.039003 | -29.97803 | 0.314263 | 0.313447 | 0.323764 | -30.175594 | 0.033134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0813014062021296, 0.8257167742502793, 1.9084604964436416], [1.033347011096295, 5.028307070634432, 1.9138316305928704], [0.6429481114803929, 0.6164786419926168, 5.296187509753973]], "pbc": [true, true, true], "a": 5.49... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.240796159500834, 0.9285248235274876, 2.0756994465052214], [1.1411895143034971, 5.198198670404139, 2.0783230696325656], [0.7304812685800415, 0.698625956975254, 5.577827557762096]], "pbc": [true, true, true], "a": 5.712... | 0.317158 | 0.323764 | [
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-0.13888... | 6 | 6 | 0.282344 | 0.944061 | 0.286211 | 1.022902 | mattergen | mattergen_base |
mtgn_3473059_Cs1Cr1F6 | Cs1 Cr1 F6 | Cs3 Cr3 F18 | R-3m | 166 | -0.000291 | 2026-02-18 18:21:05 | 1,064 | 1.88738 | 1.889889 | 1.882776 | 0.002508 | 0.007113 | 0.004605 | 0.007113 | -40.995787 | 0.022465 | 0.021906 | 0.023317 | -38.414452 | 0.003512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.232478034652744, 0.0533492023797551, -0.6634318257609537], [-0.7651415953292847, 5.178783126780193, -0.6676705237957955], [0.0455834466777452, 0.0526873432141055, 5.284426511356961]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.297585390478314, 0.05905730814500827, -0.6630675517968088], [-0.7697253435879812, 5.245237290155656, -0.6675816627688015], [0.05504962683768331, 0.06354054918057148, 5.352103855989502]], "pbc": [true, true, true], "a"... | 0.022563 | 0.023317 | [
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mtgn_3234827_Mg1V1F6 | Mg1 V1 F6 | Mg4 V4 F24 | Fm-3m | 225 | -0.000241 | 2026-02-18 18:22:21 | 1,064 | 1.57186 | 1.572464 | 1.572368 | 0.000603 | 0.000095 | 0.000508 | 0.000603 | -45.922166 | 0.018577 | 0.018506 | 0.018507 | -44.464905 | 0.001319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.70983808798257, -0.0098276954777707, -2.6943520238516148], [-3.117343542171547, 4.4429615154404525, -0.0018253784227599], [-0.0211948335204435, -0.0148611040389116, 5.4260252581775745]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.763580773322877, -0.00976820106164411, -2.7248320874582737], [-3.152106580692272, 4.494774994929902, -0.0007205351158358732], [-0.021366953995068855, -0.013615892257781323, 5.487525095271153]], "pbc": [true, true, tru... | 0.01853 | 0.018577 | [
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mtgn_644345_Ca1Mo1F6 | Ca1 Mo1 F6 | Ca4 Mo4 F24 | Fm-3m | 225 | -0.000162 | 2026-02-18 19:34:02 | 1,064 | 1.488462 | 1.488227 | 1.488529 | 0.000235 | 0.000302 | 0.000067 | 0.000302 | -47.584981 | 0.010951 | 0.010986 | 0.01095 | -45.107727 | 0.001775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.170176216125537, -0.0044955041559276, 2.9867305551300722], [1.7294479998395917, 4.871055812213516, 2.9878613177333024], [0.0008867229902839, -0.0001560453792387, 5.970739862557843]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2301346639481645, -0.004745763159077026, 3.0212911411378993], [1.749408852238461, 4.9271810097338795, 3.022276754044471], [0.0010986678583282201, -0.00020935955698322674, 6.03948052092872]], "pbc": [true, true, true],... | 0.010963 | 0.010986 | [
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mtgn_3683180_Tl1Bi1Pd6 | Tl1 Bi1 Pd6 | Tl1 Bi1 Pd6 | P-6m2 | 187 | -0.00015 | 2026-02-18 19:20:02 | 1,064 | 3.458035 | 5.604146 | 5.601997 | 2.14611 | 0.002148 | 2.143962 | 2.14611 | -39.020941 | 2.95772 | 4.548543 | 4.550118 | -39.201767 | 0.001892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.666765909641926, -0.0015197232035403, -0.0002841475585853], [0.0024878722073451, 4.96483607943769, -2.855274546871763], [-0.0012232755884873, -0.0093120451483169, 5.7274357830729]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.766179260886445, -0.001581798567527539, 4.992598333822822e-05], [0.0022925450791995905, 5.042912866457174, -2.9014817756844216], [-0.0008339123156101071, -0.01081958455501893, 5.8177571343770005]], "pbc": [true, true,... | 4.018794 | 4.550118 | [
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mtgn_2850199_Rb1I1F6 | Rb1 I1 F6 | Rb3 I3 F18 | R-3m | 166 | -0.000239 | 2026-02-18 18:25:02 | 1,064 | 1.746428 | 1.748145 | 1.74491 | 0.001717 | 0.003235 | 0.001518 | 0.003235 | -29.002667 | 0.003493 | 0.003432 | 0.003525 | -29.463722 | 0.00471 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.268255338697237, 0.0347239164338435, -0.660057604687815], [-0.747147356036903, 5.216630015351833, -0.6548234630884114], [0.0252997594218425, 0.0300358841400389, 5.309692893139761]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.330573196557102, 0.021907300997614402, -0.6805638175139861], [-0.7691995420545422, 5.275533600189685, -0.6762964647025816], [0.013088135762337976, 0.014801220290722701, 5.374512641180341]], "pbc": [true, true, true], ... | 0.003483 | 0.003525 | [
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-... | 6 | 6 | 0.119125 | 0.066249 | 0.122735 | 0.067035 | mattergen | mattergen_base |
mtgn_3402633_Sr1Os1F6 | Sr1 Os1 F6 | Sr4 Os4 F24 | Fm-3m | 225 | -0.00029 | 2026-02-18 18:50:08 | 1,064 | 1.469757 | 1.468296 | 1.472813 | 0.001461 | 0.004517 | 0.003056 | 0.004517 | -43.723294 | 0.013608 | 0.01386 | 0.013342 | -44.237328 | 0.004702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.341260459420242, -0.0246601261631681, 3.0657138501775894], [1.7689202855570174, 5.050176341801746, 3.0672833759863334], [-0.0266790171774135, -0.0235414835733308, 6.161551531870266]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3829967238806065, -0.0043839261021458124, 3.1198373552557976], [1.8014681319567498, 5.069745969903668, 3.1225140960877082], [-0.00024891678732020807, -0.003639111861775188, 6.22395506129095]], "pbc": [true, true, true... | 0.013603 | 0.01386 | [
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-0.10230... | 6 | 6 | 0.094277 | -0.116443 | 0.095877 | -0.115697 | mattergen | mattergen_base |
mtgn_3146169_Mn1Ag1Au6 | Mn1 Ag1 Au6 | Mn1 Ag1 Au6 | P4/mmm | 123 | -0.00019 | 2026-02-18 19:04:03 | 1,064 | 1.599336 | 1.607255 | 2.015076 | 0.007918 | 0.407821 | 0.415739 | 0.415739 | -31.313713 | 3.698159 | 3.656825 | 4.108556 | -32.108109 | 0.001908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.079486440881223, -0.0005267674866503, -0.0003172072390259], [0.000502642773049, 4.079994307632755, -4.79547291864e-05], [-0.000139107883791, 0.000137178951495, 8.131029167275985]], "pbc": [true, true, true], "a": 4.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.145583052494504, -0.0002961666402845097, -0.00021276025768747402], [0.0007499828449877533, 4.146406836822825, -9.609458201765115e-05], [7.859992281404341e-05, 4.525634788005256e-05, 8.291279534670958]], "pbc": [true, ... | 3.82118 | 4.108556 | [
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0.0566741553... | 6 | 6 | 0.399185 | 0.633426 | 0.420466 | 0.676423 | mattergen | mattergen_base |
mtgn_5569790_SrRuF6 | Sr1 Ru1 F6 | Sr4 Ru4 F24 | Fm-3m | 225 | -0.000364 | 2026-02-18 19:02:06 | 1,064 | 1.557905 | 1.547256 | 1.553217 | 0.010649 | 0.005962 | 0.004687 | 0.010649 | -42.395591 | 0.008184 | 0.009985 | 0.009175 | -42.895233 | 0.000545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2989286476109365, -0.0071900648416022, 3.065875740633751], [1.7741134078495222, 4.996243156779228, 3.065086054914133], [-0.0027252818294567, -0.0028988191862883, 6.126470403936785]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.357883616550597, -0.007269647218860517, 3.1011235935861645], [1.7937695903886781, 5.051429494092958, 3.1004667878618166], [-0.0008875631759797137, -0.0014415289280870747, 6.1936801487343365]], "pbc": [true, true, true... | 0.009115 | 0.009985 | [
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mtgn_816821_Cs1P1F6 | Cs1 P1 F6 | Cs3 P3 F18 | R-3m | 166 | -0.000214 | 2026-02-18 18:36:01 | 1,064 | 1.448586 | 1.449103 | 1.448206 | 0.000518 | 0.000897 | 0.00038 | 0.000897 | -39.389706 | 0.000414 | 0.000414 | 0.000414 | -39.883152 | 0.00592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.133347815519347, 0.0097038771013085, -0.5625199557750974], [-0.6319772707792342, 5.096754150208103, -0.563199573666256], [0.0040504016442826, 0.0084677713317952, 5.158695108265768]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.190598192175886, -0.006620072041197947, -0.580953964930741], [-0.6554712608255391, 5.151687127962774, -0.582870660067688], [-0.008008833989637755, -0.006390927544921674, 5.217304012298484]], "pbc": [true, true, true],... | 0.000414 | 0.000414 | [
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mtgn_5580682_LuAlF6 | Lu1 Al1 F6 | Lu4 Al4 F24 | Fm-3m | 225 | -0.000213 | 2026-02-18 18:42:02 | 1,064 | 1.433039 | 1.433109 | 1.433004 | 0.00007 | 0.000105 | 0.000035 | 0.000105 | -49.46376 | 0.000488 | 0.000488 | 0.000488 | -50.525105 | 0.005472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.862682977846373, -0.0057354892251936, -2.790598469591691], [-3.2329813331088655, 4.58328688648252, -0.0082538081594814], [-0.0121324003404636, 0.0010421168808023, 5.607458262658353]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.839195223985913, -0.0055996398443062916, -2.776487192078207], [-3.217353522812595, 4.561849801443258, -0.00837046223575198], [-0.011119544232355389, 0.0015194978466568643, 5.580764785301316]], "pbc": [true, true, true... | 0.000488 | 0.000488 | [
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mtgn_3508283_Ca1Mn1F6 | Ca1 Mn1 F6 | Ca3 Mn3 F18 | R-3 | 148 | -0.00026 | 2026-02-18 19:25:05 | 1,064 | 1.743479 | 1.742044 | 1.749405 | 0.001435 | 0.007361 | 0.005927 | 0.007361 | -45.412352 | 0.004244 | 0.004219 | 0.004373 | -43.755669 | 0.039984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.679385005482691, -0.0048990631748824, 2.574868321318311], [1.63760632582115, 4.382624922190072, 2.5725316048908966], [-0.0648297680488823, -0.0400332636602023, 5.653405951778424]], "pbc": [true, true, true], "a": 5.34... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.81947961483709, -0.0019270054601490008, 2.6556141977291343], [1.689035634656843, 4.518160783628272, 2.654157812155833], [-0.006802081125302927, 0.0014902849809877207, 5.721737676101993]], "pbc": [true, true, true], "a... | 0.004279 | 0.004373 | [
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mtgn_4113046_YMgCd6 | Y1 Mg1 Cd6 | Y2 Mg2 Cd12 | I4mm | 107 | -0.000208 | 2026-02-18 19:14:02 | 1,064 | 4.718777 | 4.687891 | 6.265467 | 0.030886 | 1.577576 | 1.54669 | 1.577576 | -13.852884 | 3.30449 | 3.236946 | 2.923214 | -14.932179 | 0.014122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341450414016138, -0.0396287122048455, -1.1035221352911153], [-0.3230741851536892, 4.32942036441155, -1.1034899734009846], [0.0976615040317225, 0.1042661863533159, 9.411645794002013]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.496985442283333, 0.0004112551960469054, -1.1476150566172647], [-0.29333872982892917, 4.48748223349565, -1.1478190570515812], [-0.02778700968599174, -0.03017065649400055, 9.274496014766399]], "pbc": [true, true, true],... | 3.154883 | 3.30449 | [
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mtgn_5577550_ScAlF6 | Sc1 Al1 F6 | Sc4 Al4 F24 | Fm-3m | 225 | -0.000143 | 2026-02-18 19:46:43 | 1,064 | 1.468605 | 1.468571 | 1.468503 | 0.000034 | 0.000068 | 0.000102 | 0.000102 | -50.898282 | 0.000783 | 0.000783 | 0.000783 | -51.447784 | 0.003246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.685208507138956, 0.0029904929624281, 2.7066206432578337], [1.5582834036958457, 4.419315654685265, 2.7045443307894295], [-0.0022677286547951, 0.0013606436854198, 5.4104992158639424]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.724790271969945, 0.0029679960982493497, 2.729815407863741], [1.571528550539332, 4.4573734088329084, 2.7275032853349073], [-0.0018671706869565065, 0.0014020808949252524, 5.456138633684733]], "pbc": [true, true, true], ... | 0.000783 | 0.000783 | [
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mtgn_6244020_ | Tl1 P1 F6 | Tl3 P3 F18 | R-3m | 166 | -0.000082 | 2026-02-18 20:46:01 | 1,064 | 1.528267 | 1.529935 | 1.527253 | 0.001668 | 0.002682 | 0.001015 | 0.002682 | -38.421151 | 0.00108 | 0.001078 | 0.00108 | -38.998444 | 0.008267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.974214551603994, 0.0629790835558654, -0.6095685021260177], [-0.7164891925014462, 4.921356754130023, -0.613215945702768], [0.0434611960976399, 0.0493021225049457, 5.010006283360512]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0275341539020495, 0.014396199412528619, -0.6558120461856474], [-0.7727759647836393, 4.957648248397693, -0.660593642611142], [0.003927992403621409, 0.0017216957074991104, 5.062583893277864]], "pbc": [true, true, true],... | 0.00108 | 0.00108 | [
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mtgn_3463403_In1Bi1Pd6 | In1 Bi1 Pd6 | In2 Bi2 Pd12 | I4mm | 107 | -0.000087 | 2026-02-18 20:44:32 | 1,064 | 5.212857 | 5.210525 | 4.438809 | 0.002332 | 0.771715 | 0.774047 | 0.774047 | -40.346452 | 3.465988 | 3.464862 | 2.973252 | -40.554249 | 0.004262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9313791859315463, -0.0022609370901832, -0.9805474398531994], [-0.24382035509166, 3.9262597026890136, -0.9786362348990715], [0.0329571211008842, 0.0276751817356441, 8.457011336045817]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.000469746479616, -0.00208016749912656, -1.000591162509307], [-0.24772361228589432, 3.993502392372997, -0.997988245601699], [0.021753974784762674, 0.017054466930161404, 8.582652787201958]], "pbc": [true, true, true], "... | 3.301368 | 3.465988 | [
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0.029... | 6 | 6 | 0.695836 | 1.284212 | 0.672398 | 1.151681 | mattergen | mattergen_base |
mtgn_3286196_Li1Mn1Au6 | Li1 Mn1 Au6 | Li1 Mn1 Au6 | P-6m2 | 187 | -0.000081 | 2026-02-18 20:52:05 | 1,064 | 2.193365 | 3.271072 | 3.262244 | 1.077707 | 0.008828 | 1.068879 | 1.077707 | -31.687205 | 2.802133 | 5.421984 | 5.415398 | -32.402962 | 0.003171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647430015607758, 0.0069093428443125, -0.0076389135626067], [-0.0113530826528057, 4.929714821861977, -2.8507226482055352], [0.0106570157776022, 0.0046900727652243, 5.693169623828678]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.747627377800112, 0.006443443338593622, -0.00838186157642866], [-0.011862040285595244, 5.022553461382776, -2.9048225765358033], [0.01015818837887403, 0.004997052223950167, 5.801594463882206]], "pbc": [true, true, true]... | 4.546505 | 5.421984 | [
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mtgn_3060922_Tl1Re1F6 | Tl1 Re1 F6 | Tl3 Re3 F18 | R-3m | 166 | -0.000097 | 2026-02-18 21:11:02 | 1,064 | 1.691449 | 1.697933 | 1.690293 | 0.006483 | 0.00764 | 0.001156 | 0.00764 | -42.330578 | 0.020012 | 0.019377 | 0.01976 | -43.000416 | 0.007722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.177625901654714, 0.0256260272994313, -0.6198340632763615], [-0.712626437802852, 5.1303207890886044, -0.6280805654016757], [0.0169990405362227, 0.0227034092531006, 5.215807761258648]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.24488006233468, 0.002227572845668964, -0.6406135224286349], [-0.7458801539485731, 5.193982501731471, -0.6532819156791768], [0.0045321611063289585, 0.0039664999000045605, 5.284824074672096]], "pbc": [true, true, true],... | 0.019716 | 0.020012 | [
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mtgn_1312902_Ce6In1Sn1 | Ce6 In1 Sn1 | Ce6 In1 Sn1 | P-6m2 | 187 | -0.000195 | 2026-02-18 20:17:05 | 1,064 | 4.354779 | 4.542852 | 4.542952 | 0.188073 | 0.0001 | 0.188173 | 0.188173 | -43.872109 | 4.491503 | 4.262312 | 4.260963 | -44.708206 | 0.013709 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.352489573281861, -0.0022869418491546, -0.0009758620066517], [0.003665899922781, 5.840945564812848, -3.3686151441260725], [0.0011311924469917, -0.0030715704787936, 6.742593513103218]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.568350733062654, -0.002832344206560457, -0.0012225580873453437], [0.0033962281403835865, 5.915729496979747, -3.4117731637346553], [0.0008588842695007143, -0.0010583507623303698, 6.832537227154774]], "pbc": [true, true... | 4.338259 | 4.491503 | [
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0.06587857186... | 6 | 6 | 0.414078 | 2.605955 | 0.32591 | 2.218957 | mattergen | mattergen_base |
mtgn_3074118_Li6Pt1Au1 | Li6 Pt1 Au1 | Li6 Pt1 Au1 | P4/mmm | 123 | -0.000065 | 2026-02-18 21:14:00 | 1,064 | 1.727866 | 1.728086 | 1.793387 | 0.00022 | 0.065301 | 0.065521 | 0.065521 | -23.89874 | 6.333389 | 6.334349 | 8.051412 | -24.158525 | 0.006453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353562652632983, -0.0004257116487109, 0.0021276876180143], [-0.0011648072246732, 4.353370892363473, 0.0022019618687803], [-0.0023283117758656, -0.0029310404152719, 5.730228374935011]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.343046114198665, 0.00040243599424412115, 0.002008034999917846], [-0.00033486466819805774, 4.342985710618164, 0.002173487441212584], [-0.002698891622917446, -0.0032699803170482817, 6.302867079975342]], "pbc": [true, tr... | 6.906384 | 8.051412 | [
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mtgn_3699915_Li1Cr1F6 | Li1 Cr1 F6 | Li4 Cr4 F24 | Fm-3m | 225 | -0.000106 | 2026-02-18 20:12:22 | 1,064 | 1.930867 | 1.931927 | 1.931644 | 0.00106 | 0.000283 | 0.000777 | 0.00106 | -41.581432 | 0.032343 | 0.032273 | 0.032356 | -38.896935 | 0.000496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707485061300897, -0.0031895818584274, 2.716307488916274], [1.569237130288063, 4.441241135882681, 2.7113516570258263], [0.0008151154024617, 0.0008106056707306, 5.436887488883517]], "pbc": [true, true, true], "a": 5.434... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.716496364018585, -0.003547617890214155, 2.7220250924472564], [1.5722452627881802, 4.449762697673308, 2.716476111474017], [0.0010702996969779064, 0.00027798683189085387, 5.447891445743479]], "pbc": [true, true, true], ... | 0.032324 | 0.032356 | [
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mtgn_6098243_ | Cs1 V1 F6 | Cs3 V3 F18 | R-3m | 166 | -0.000128 | 2026-02-18 20:03:12 | 1,064 | 1.836991 | 1.838569 | 1.836229 | 0.001578 | 0.00234 | 0.000762 | 0.00234 | -43.335407 | 0.006124 | 0.006146 | 0.006127 | -41.177811 | 0.001664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.264716595638954, 0.0001789684152091, -0.6172995449311593], [-0.698456514356507, 5.207848417984224, -0.6174424718467348], [-0.0060949515474557, -0.0023292761070565, 5.301040316603803]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.326147698564276, -0.007032623188307561, -0.6341538200381601], [-0.7131743976160133, 5.263736833971879, -0.6294632987427505], [-0.015623237871359207, -0.008257035626196925, 5.365092733637927]], "pbc": [true, true, true... | 0.006132 | 0.006146 | [
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mtgn_6082311_ | Ce1 V1 F6 | Ce4 V4 F24 | Fm-3m | 225 | -0.000188 | 2026-02-18 20:36:21 | 1,064 | 0.487819 | 0.488036 | 0.489065 | 0.000217 | 0.001029 | 0.001246 | 0.001246 | -53.050776 | 0.469539 | 0.469126 | 0.467423 | -52.216923 | 0.002447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.178080508869221, -0.0028838930579228, 2.9860331968516767], [1.728285166774838, 4.8794682142935155, 2.986416811052331], [0.0036726221395901, 0.0020601841578996, 5.972404828864957]], "pbc": [true, true, true], "a": 5.97... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.239689006428731, -0.0027977686066751033, 3.0217296164406147], [1.7489457689004517, 4.9377523752240045, 3.02214622195233], [0.0024712759371812525, 0.0012522273064085768, 6.045934740879433]], "pbc": [true, true, true], ... | 0.468696 | 0.469539 | [
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mtgn_6054956_ | Mg1 Mn1 F6 | Mg3 Mn3 F18 | R-3 | 148 | -0.000148 | 2026-02-18 20:16:05 | 1,064 | 1.833395 | 1.832086 | 1.83993 | 0.00131 | 0.007844 | 0.006534 | 0.007844 | -43.575328 | 0.006245 | 0.006195 | 0.006413 | -41.854408 | 0.024807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.416394138091636, -0.0027003398077362, 2.433209056830882], [1.5412426227598157, 4.13946219292505, 2.4329355621374202], [-0.0363837976874835, -0.0228180902842538, 5.2882289422076]], "pbc": [true, true, true], "a": 5.042... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.51486897651413, -0.0012908425458752698, 2.4890957655897097], [1.5765826073153502, 4.230033711512857, 2.489548311011258], [-0.0011878286323820362, 0.0025675661651121196, 5.344378230623488]], "pbc": [true, true, true], ... | 0.006285 | 0.006413 | [
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mtgn_6080023_ | Li1 Ru1 F6 | Li3 Ru3 F18 | R-3 | 148 | -0.000084 | 2026-02-18 21:16:03 | 1,064 | 1.968926 | 1.967884 | 1.973973 | 0.001042 | 0.006089 | 0.005047 | 0.006089 | -38.779769 | 0.008304 | 0.008283 | 0.008409 | -39.014816 | 0.02698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.489126408573653, -0.0069990748633996, 2.441422085982339], [1.5880385321643724, 4.199321777606919, 2.4405625869899583], [-0.0308065270830499, -0.020237661678652, 5.404888919327556]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.632747177268591, -0.006356258254455823, 2.5208204882904175], [1.6398959315280894, 4.328790205998046, 2.5194773162824875], [0.006949988970650786, 0.005236500936886318, 5.509506741769795]], "pbc": [true, true, true], "a... | 0.008332 | 0.008409 | [
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-0.087... | 6 | 6 | 0.228811 | 0.149702 | 0.218039 | 0.164946 | mattergen | mattergen_base |
mtgn_3154235_Li1Ag1Au6 | Li1 Ag1 Au6 | Li1 Ag1 Au6 | P4/mmm | 123 | -0.000075 | 2026-02-18 21:15:28 | 1,064 | 1.230976 | 1.230884 | 1.10884 | 0.000092 | 0.122044 | 0.122136 | 0.122136 | -25.396243 | 10.583265 | 10.582598 | 9.200154 | -25.896938 | 0.005816 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.026618241507735, -0.0123807563350748, 0.0040776736082993], [0.0122693392107156, 4.026687250062721, 0.0081824474310753], [-0.0084899763515686, -0.0166370232417745, 8.115375257308912]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.120939414179656, -0.012584105685507227, 0.004157134947292244], [0.012641570064313686, 4.120480864556585, 0.008548886798684624], [-0.008693559614507884, -0.016617806887041175, 8.278839760071847]], "pbc": [true, true, t... | 10.122006 | 10.583265 | [
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0.0602270780182... | 6 | 6 | 0.348266 | 1.023659 | 0.380868 | 1.113972 | mattergen | mattergen_base |
mtgn_5572393_BaReF6 | Ba1 Re1 F6 | Ba4 Re4 F24 | Fm-3m | 225 | -0.000122 | 2026-02-18 20:20:02 | 1,064 | 1.49275 | 1.492683 | 1.492817 | 0.000067 | 0.000134 | 0.000067 | 0.000134 | -47.313924 | 0.001072 | 0.001072 | 0.001072 | -47.895668 | 0.001844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.600272150325066, -0.004130638406062, 3.2356445527804127], [1.8723261841892156, 5.280042376479285, 3.2347628454493393], [-0.0006619795918711, 0.0004391361367244, 6.470396422714036]], "pbc": [true, true, true], "a": 6.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.647161300835464, -0.0059294900986777, 3.2658699580767605], [1.8872582573344745, 5.324121492410925, 3.263389085377128], [0.000338658751008129, -0.0007953883438496089, 6.5290954457004755]], "pbc": [true, true, true], "a... | 0.001072 | 0.001072 | [
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-0.135... | 0 | 0 | 0.432692 | 0.012883 | 0.450747 | 0.027699 | mattergen | space_group |
mtgn_3589112_Ag1Sb1F6 | Ag1 Sb1 F6 | Ag3 Sb3 F18 | R-3 | 148 | -0.000133 | 2026-02-18 20:55:43 | 1,064 | 1.647433 | 1.643817 | 1.668337 | 0.003616 | 0.02452 | 0.020904 | 0.02452 | -33.978967 | 0.005979 | 0.00581 | 0.006893 | -34.654163 | 0.037174 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.837899948132608, -0.0031738247422912, 2.481846404584547], [1.794583985782536, 4.5011047839595015, 2.47808884227887], [-0.0500232357285137, -0.0280483206603176, 6.069989043747328]], "pbc": [true, true, true], "a": 5.43... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.987386185497849, 0.002768534354144761, 2.558968050634537], [1.8544112975500335, 4.639843359155892, 2.5575192988421187], [-0.0011163168721666189, 0.008307528510805321, 6.16032020130976]], "pbc": [true, true, true], "a"... | 0.006227 | 0.006893 | [
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-0.13643... | 6 | 6 | 0.109564 | -0.007335 | 0.098297 | 0.00587 | mattergen | mattergen_base |
mtgn_6201536_ | Mn1 Ni1 F6 | Mn3 Ni3 F18 | R-3 | 148 | -0.000078 | 2026-02-18 21:17:07 | 1,064 | 2.718089 | 2.698152 | 2.818097 | 0.019937 | 0.119945 | 0.100008 | 0.119945 | -41.873334 | 0.223852 | 0.213368 | 0.281733 | -38.745895 | 0.007728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.392857704324075, 0.0054966633272845, 2.330716846750015], [1.5746972693332633, 4.102574675397754, 2.327825833783981], [0.024501165017925, 0.0199577413094681, 5.259870886805688]], "pbc": [true, true, true], "a": 4.97287... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448554141795397, 0.004902105294754095, 2.3596151089406003], [1.5939550226740664, 4.154783583160146, 2.356852386807385], [0.028555846522743143, 0.022991581334179896, 5.318018886613477]], "pbc": [true, true, true], "a":... | 0.239651 | 0.281733 | [
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mtgn_3684262_Ba1V1F6 | Ba1 V1 F6 | Ba3 V3 F18 | R-3m | 166 | -0.000079 | 2026-02-18 21:25:25 | 1,064 | 1.724952 | 1.732554 | 1.744174 | 0.007602 | 0.01162 | 0.019222 | 0.019222 | -47.778592 | 0.016087 | 0.015584 | 0.011954 | -46.319901 | 0.010799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.860391409119671, -0.0075189247307232, -0.7101239963206383], [-0.8188043867476472, 4.7931061190188435, -0.7161396722599694], [0.0013835577246796, 0.0049693234657814, 4.968525054752582]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.873289320795856, -0.0010403104959476927, -0.71404778412189], [-0.814427339495701, 4.805729075935397, -0.7191162627073171], [0.015815052312384663, 0.02316477527472745, 5.091764383570076]], "pbc": [true, true, true], "a... | 0.014542 | 0.016087 | [
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-0.0967... | 6 | 6 | 0.035 | 0.042433 | 0.039254 | 0.043644 | mattergen | mattergen_base |
mtgn_4153646_CdSnF6 | Cd1 Sn1 F6 | Cd3 Sn3 F18 | R-3 | 148 | -0.000081 | 2026-02-18 21:18:04 | 1,064 | 1.548322 | 1.547967 | 1.549839 | 0.000355 | 0.001872 | 0.001517 | 0.001872 | -34.579248 | 0.001292 | 0.001292 | 0.00129 | -35.373268 | 0.042012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7494409669669, -0.0049034861260414, 2.496214755949145], [1.72061849573136, 4.426214065134763, 2.4989812693536932], [-0.0489177339812078, -0.036136213765769, 5.853655800612445]], "pbc": [true, true, true], "a": 5.36547... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.915784036885622, -0.003876333598084811, 2.587957723627787], [1.7829471626145477, 4.580938874967121, 2.589019879306724], [0.040331010429067456, 0.022487181302857297, 5.895897882469561]], "pbc": [true, true, true], "a":... | 0.001291 | 0.001292 | [
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-0.137... | 9 | 9 | 0.02934 | -0.01377 | 0.033406 | -0.010884 | mattergen | mattergen_base |
mtgn_813907_Rb1P1F6 | Rb1 P1 F6 | Rb3 P3 F18 | R-3m | 166 | -0.000042 | 2026-02-18 21:48:02 | 1,064 | 1.426289 | 1.42699 | 1.425798 | 0.000701 | 0.001192 | 0.000491 | 0.001192 | -39.348414 | 0.000351 | 0.00035 | 0.000351 | -39.907322 | 0.007879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.931583984910672, 0.0176895716954988, -0.6046102105456357], [-0.6890123571496274, 4.887142295145729, -0.6024014473728123], [0.0064928451571917, 0.0087917732089131, 4.968108541368803]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.003190459916215, -0.004558360906301601, -0.6330052508401935], [-0.7212775140507451, 4.948466475445635, -0.6306696612610049], [-0.013346145513074621, -0.01400192363038648, 5.038490001164581]], "pbc": [true, true, true]... | 0.000351 | 0.000351 | [
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mtgn_6156576_ | Si1 Ni1 F6 | Si3 Ni3 F18 | R-3 | 148 | -0.000035 | 2026-02-18 21:53:54 | 1,064 | 1.605917 | 1.603079 | 1.618674 | 0.002838 | 0.015595 | 0.012757 | 0.015595 | -42.117726 | 0.008375 | 0.007922 | 0.010286 | -41.673695 | 0.026875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.279416904868994, -0.0021456749718604, 2.3431523076890794], [1.503227838033268, 4.009373909355437, 2.337166504467766], [-0.0328275569572216, -0.0158253413278523, 5.139309081756309]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365509693550849, -0.0030008470278523537, 2.392635961322116], [1.5341939480583846, 4.086165284650246, 2.3838124858141767], [0.0006309535055275052, 0.003938550028480034, 5.185536277887326]], "pbc": [true, true, true], "... | 0.008861 | 0.010286 | [
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mp-1398330 | Mg1 Mo1 F6 | Mg3 Mo3 F18 | R-3 | 148 | null | 2026-02-18 21:56:18 | 1,064 | 1.53834 | 1.621018 | 1.61206 | 0.082678 | 0.008958 | 0.07372 | 0.082678 | -45.730158 | 0.026262 | 0.010025 | 0.011724 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8973141868787184, -2.5530981512918856, 0.078829928797315], [4.897257130560364, 2.5527612397222, 0.0785076324652707], [3.4989202212172628, -9.882877754e-05, 4.274367716299802]], "pbc": [true, true, true], "a": 5.523423... | null | 0.016004 | 0.026262 | null | [
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mp-1387972 | Ca1 Mn1 F6 | Ca3 Mn3 F18 | R-3 | 148 | null | 2026-02-18 21:55:53 | 1,064 | 1.776576 | 1.763695 | 1.765055 | 0.012881 | 0.00136 | 0.011521 | 0.012881 | -45.379552 | 0.004559 | 0.004309 | 0.004334 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.97419030873234, -2.6180895628063974, 0.0852963116397493], [4.974728175774035, 2.617904694390584, 0.0843707131413944], [3.5236071069631096, 0.0007361681822314, 4.38087727914177]], "pbc": [true, true, true], "a": 5.6217... | null | 0.004401 | 0.004559 | null | [
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-0.0... | null | 6 | null | null | 0.059651 | 0.14435 | other | null |
mtgn_3616134_Cu1Rh1F6 | Cu1 Rh1 F6 | Cu3 Rh3 F18 | R-3 | 148 | -0.000032 | 2026-02-18 22:55:19 | 1,064 | 0.940195 | 1.051271 | 0.777734 | 0.111076 | 0.273537 | 0.162461 | 0.273537 | -33.942385 | 0.975329 | 0.8455 | 1.223875 | -34.727028 | 0.024392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3358517163333365, 9.1382203165e-06, -2.2881764432195686], [-2.7746122321562017, 4.043939157779353, 0.0003994627813323], [0.0550087139016369, 0.0355300689885305, 5.353520864192308]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.465552524803122, 0.0026020617904880606, -2.3532048681328517], [-2.854319408597061, 4.157482027411578, 0.002076120926349069], [0.006139197572862058, 0.004050961671990839, 5.4099115436844185]], "pbc": [true, true, true]... | 1.014902 | 1.223875 | [
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mtgn_4120366_PtPbF6 | Pt1 Pb1 F6 | Pt3 Pb3 F18 | R-3 | 148 | -0.000034 | 2026-02-18 22:50:48 | 1,064 | 1.951986 | 1.945829 | 1.983472 | 0.006158 | 0.037643 | 0.031485 | 0.037643 | -34.934452 | 0.007147 | 0.007041 | 0.007764 | -35.304928 | 0.034462 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.787015378894033, 0.001651504694624, 2.43530890715316], [3.016583238377862, 4.443134080753253, -0.00276557078598], [-0.0415344250553444, 0.0321007616569793, 5.997021536206499]], "pbc": [true, true, true], "a": 5.370870... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.990021898070944, -0.0021452645511750145, 2.538444282811634], [3.140525939030896, 4.632751033305581, -0.002108020225588111], [0.06099069599809107, -0.03640108132646467, 6.046095965736154]], "pbc": [true, true, true], "... | 0.007317 | 0.007764 | [
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-0.0... | 6 | 6 | 0.077124 | 0.157297 | 0.086808 | 0.174287 | mattergen | mattergen_base |
mtgn_6099717_ | Ag1 Pt1 F6 | Ag3 Pt3 F18 | R-3 | 148 | -0.000034 | 2026-02-18 22:13:47 | 1,064 | 1.859118 | 1.807052 | 1.835622 | 0.052066 | 0.02857 | 0.023497 | 0.052066 | -29.933978 | 0.244175 | 0.260839 | 0.236024 | -30.49963 | 0.029192 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.566107105569765, -0.0003636011615543, 2.3251304465598], [1.6935324464674226, 4.2412233587446755, 2.3237554174226465], [-0.0428777687694936, -0.0305695242729678, 5.73179843980258]], "pbc": [true, true, true], "a": 5.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.695482117035002, 0.0032995449322724382, 2.393966671917311], [1.7430239149181903, 4.357186765482494, 2.3962825397099636], [0.010631010063930973, 0.010668267028266518, 5.7940035424001275]], "pbc": [true, true, true], "a... | 0.247013 | 0.260839 | [
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-0.09901... | 6 | 6 | 0.212212 | 0.787406 | 0.205496 | 0.801001 | mattergen | mattergen_base |
mtgn_5569700_HfCoF6 | Hf1 Co1 F6 | Hf4 Co4 F24 | Fm-3m | 225 | -0.000032 | 2026-02-18 22:34:04 | 1,064 | 1.503858 | 1.507639 | 1.508236 | 0.003781 | 0.000596 | 0.004377 | 0.004377 | -52.098701 | 0.009476 | 0.008755 | 0.008652 | -52.014885 | 0.002846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.914338845615382, 0.0159226121769037, 2.8598629282824723], [1.6500393086676024, 4.673963566105773, 2.8592714343297048], [0.0005753851006377, 0.0010421082730318, 5.7220492139590355]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.956578290310665, 0.0022917078549157454, 2.8589691595393827], [1.6504925380922215, 4.674564494424568, 2.8596957050257457], [-0.000750421798822086, 0.0017265370314789748, 5.722544710246697]], "pbc": [true, true, true], ... | 0.008961 | 0.009476 | [
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mtgn_3609401_Ag1Rh1F6 | Ag1 Rh1 F6 | Ag3 Rh3 F18 | R-3 | 148 | -0.000029 | 2026-02-18 22:55:02 | 1,064 | 1.334625 | 1.512695 | 1.441973 | 0.17807 | 0.070722 | 0.107348 | 0.17807 | -32.030268 | 0.447017 | 0.357276 | 0.38534 | -32.576935 | 0.029194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.530373294467554, -0.0095455498857205, 2.3218088793777056], [1.674676761921542, 4.2056857334671625, 2.324279132912855], [-0.0610659591593222, -0.0436499248908934, 5.699339295731757]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.678422330226125, -0.005341261181908747, 2.401825562937578], [1.7340157679936532, 4.347365128363715, 2.4035827023967524], [-0.006436767742262233, -0.007786995726289621, 5.785312341666325]], "pbc": [true, true, true], "... | 0.396544 | 0.447017 | [
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-0.0927432... | 6 | 6 | 0.296414 | 0.451941 | 0.285276 | 0.498054 | mattergen | mattergen_base |
mtgn_3648545_Cu1Ge1F6 | Cu1 Ge1 F6 | Cu1 Ge1 F6 | P-1 | 2 | -0.000035 | 2026-02-18 22:05:08 | 1,064 | 1.739946 | 1.711862 | 1.533879 | 0.028084 | 0.177983 | 0.206066 | 0.206066 | -35.313424 | 0.145982 | 0.058912 | 0.082373 | -36.359375 | 0.024588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304254110591615, -0.0049575224470834, -2.3159216421896343], [-2.837435816026811, 4.126654707743174, -0.2898509132181444], [0.0477825731999549, 0.0027511119361231, 5.455579658241622]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.373172038552103, -0.005346428563294485, -2.3437637532220106], [-2.895166143004227, 4.213259650845823, -0.316144143676379], [0.023551899028018526, -0.04737488429836232, 5.474927533204667]], "pbc": [true, true, true], "... | 0.095756 | 0.145982 | [
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mtgn_6014973_ | Mo1 Pb1 F6 | Mo2 Pb2 F12 | C2/m | 12 | -0.000102 | 2026-02-18 22:15:41 | 1,064 | 1.601898 | 1.60149 | 1.593206 | 0.000408 | 0.008284 | 0.008692 | 0.008692 | -44.592785 | 0.024003 | 0.023853 | 0.024604 | -41.944607 | 0.012387 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.490049348917238, 1.134890413017424, -1.8491055072072191], [0.9738743354229145, 5.502053156799322, -1.8503279157078334], [-0.8513499097600005, -0.871908231882332, 5.664512698702433]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.586950328144739, 1.1427004732719133, -1.8639318566558079], [0.979419676224757, 5.594987996283346, -1.86596260655335], [-0.8494162248375872, -0.8701067111655172, 5.765244944248382]], "pbc": [true, true, true], "a": 5.9... | 0.024153 | 0.024604 | [
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-0.097... | 0 | 0 | 0.229217 | 0.097574 | 0.256632 | 0.102928 | mattergen | mattergen_base |
mtgn_3574989_Ba1Os1F6 | Ba1 Os1 F6 | Ba2 Os2 F12 | C2/m | 12 | -0.000038 | 2026-02-18 22:21:38 | 1,064 | 1.726461 | 1.754086 | 1.719032 | 0.027625 | 0.035054 | 0.007429 | 0.035054 | -44.097309 | 0.008225 | 0.004076 | 0.008435 | -44.635857 | 0.011045 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.924241458517229, -0.0541323462210178, -0.6780630838380495], [-0.7911454885214283, 5.0184149958382935, -0.6893669064270953], [-0.0357439004645108, -0.0571242568010387, 4.968832273787233]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.005643952219334, -0.051363437692938683, -0.7014375052113906], [-0.8004455607696143, 4.943240729599803, -0.6987328325075818], [-0.047421768592419825, -0.05462202624428875, 5.059521164425397]], "pbc": [true, true, true]... | 0.006912 | 0.008435 | [
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... | 6 | 6 | 0.12452 | -0.022025 | 0.12386 | -0.022489 | mattergen | mattergen_base |
mtgn_4113111_CoMoF6 | Co1 Mo1 F6 | Co3 Mo3 F18 | R-3 | 148 | -0.00006 | 2026-02-18 22:33:02 | 1,064 | 1.374903 | 1.436419 | 0.982575 | 0.061516 | 0.453844 | 0.392328 | 0.453844 | -45.876286 | 0.312822 | 0.273493 | 0.604941 | -42.414471 | 0.064162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455656795697426, -0.0490470396644798, -2.3719611770533424], [-2.8232031077718496, 4.186212809976704, -0.0113834804820154], [0.0730064206471556, 0.0596562590013283, 5.4975643380204255]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.760992276292419, -0.05419658564665692, -2.5277400625238293], [-3.020044374047025, 4.474127836302042, -0.015320425533310022], [-0.04771169088465017, -0.02617183030736382, 5.6241606933313895]], "pbc": [true, true, true]... | 0.397085 | 0.604941 | [
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mtgn_4000176_TiZnF6 | Ti1 Zn1 F6 | Ti3 Zn3 F18 | R-3 | 148 | -0.000057 | 2026-02-18 22:05:44 | 1,064 | 1.766298 | 1.764712 | 1.771725 | 0.001586 | 0.007013 | 0.005427 | 0.007013 | -43.218164 | 0.003199 | 0.003173 | 0.003274 | -44.443977 | 0.052204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536262385108282, 0.0014558085426892, 2.514757713567924], [1.5651016270535283, 4.252625014452483, 2.517322600781977], [-0.0602841353135179, -0.0444752745861205, 5.45474929086193]], "pbc": [true, true, true], "a": 5.186... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6752984348406175, 0.0021729260821418826, 2.5902928800677154], [1.613267716941022, 4.385167984032768, 2.5937177690921644], [0.0026406236765397773, 0.00038273767909441814, 5.501811563768034]], "pbc": [true, true, true],... | 0.003215 | 0.003274 | [
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-0.10148... | 0 | 0 | 0.157321 | -0.038619 | 0.140996 | -0.035526 | mattergen | mattergen_base |
mp-1446092 | Mg1 V1 F6 | Mg3 V3 F18 | R-3 | 148 | null | 2026-02-18 22:41:20 | 1,064 | 1.661764 | 1.656241 | 1.656213 | 0.005523 | 0.000028 | 0.005551 | 0.005551 | -45.831119 | 0.018986 | 0.018294 | 0.018506 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.708133436628918, -2.5393615616075085, 0.0454586506430518], [4.708074657749844, 2.539197993898338, 0.0453849020578268], [3.2977179008033906, -4.69079364986e-05, 4.2117180052370164]], "pbc": [true, true, true], "a": 5.3... | null | 0.018595 | 0.018986 | null | [
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-0.081018433... | null | 6 | null | null | 0.024116 | 0.125731 | other | null |
mtgn_3365206_Rb1V1F6 | Rb1 V1 F6 | Rb3 V3 F18 | R-3m | 166 | -0.000031 | 2026-02-18 22:38:02 | 1,064 | 1.862081 | 1.862805 | 1.861409 | 0.000725 | 0.001396 | 0.000671 | 0.001396 | -43.276587 | 0.006686 | 0.006657 | 0.006715 | -41.146126 | 0.003927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.062132030288044, -0.006608924082558, -0.6198463719657364], [-0.7049935733317889, 5.011160589873763, -0.6217472154841198], [-0.0013831236160787, -0.0073270451319711, 5.103624206823287]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.137879537645401, -0.015865249111211736, -0.6359029053359132], [-0.7246704161655879, 5.088672022262449, -0.6383695382541127], [-0.007860203655518327, -0.015414831728748609, 5.183093507745109]], "pbc": [true, true, true... | 0.006686 | 0.006715 | [
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-0.11... | 6 | 6 | 0.136936 | 0.089654 | 0.134488 | 0.093201 | mattergen | mattergen_base |
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