material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_815253_K1Y1F4 | K1 Y1 F4 | K3 Y3 F12 | R-3m | 166 | 0.002328 | 2025-11-12 23:03:17 | 1,064 | 1.505457 | 1.503928 | 1.532808 | 0.001529 | 0.02888 | 0.027351 | 0.02888 | -36.999932 | 0.000598 | 0.000598 | 0.000718 | -37.266502 | 0.005001 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8755630915206787, -0.0007801742705654, 1.0955540098235743], [1.7837888460489522, 3.4441357928292398, 1.0964705358355082], [-0.0116355904114364, -0.0092925570763411, 7.443738862885536]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8755630915206787, -0.0007801742705653855, 1.0955540098235743], [1.7837888460489522, 3.4441357928292398, 1.0964705358355082], [-0.011635590411436365, -0.009292557076341145, 7.443738862885536]], "pbc": [true, true, true... | 0.000638 | 0.000718 | [
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-0.1... | 0 | 0 | 0.194047 | -0.061494 | 0.194416 | -0.060378 | mattergen | dft_band_gap |
mtgn_3314809_K1Tl2Bi1F6 | K1 Tl2 Bi1 F6 | K3 Tl6 Bi3 F18 | R3 | 146 | -0.000141 | 2025-11-12 23:49:26 | 1,064 | 1.740577 | 1.741467 | 1.736004 | 0.00089 | 0.005464 | 0.004573 | 0.005464 | -43.134929 | 0.002901 | 0.0029 | 0.002909 | -43.743042 | 0.021998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.838302617981131, -0.0160587736683238, 3.3215340842304792], [1.9344365528379088, 5.505042156227759, 3.32503755526407], [-0.0134488399744942, -0.0122029887033729, 6.724143920573689]], "pbc": [true, true, true], "a": 6.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.838302617981131, -0.01605877366832381, 3.3215340842304792], [1.9344365528379088, 5.505042156227759, 3.32503755526407], [-0.013448839974494175, -0.012202988703372906, 6.724143920573689]], "pbc": [true, true, true], "a"... | 0.002903 | 0.002909 | [
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-0.... | 6 | 6 | -0.049424 | 0.006843 | -0.048675 | 0.008118 | mattergen | mattergen_base |
mtgn_3497483_K1Tl2Au3S4 | K1 Tl2 Au3 S4 | K1 Tl2 Au3 S4 | P1 | 1 | 0.003314 | 2025-11-12 23:49:57 | 1,064 | 3.232143 | 2.748674 | 3.191577 | 0.48347 | 0.442904 | 0.040566 | 0.48347 | -35.241229 | 0.45722 | 0.09903 | 0.300776 | -35.838173 | 0.018077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.360725233147747, -0.0564522049529016, -0.3892730407984921], [-1.1433056874083556, 6.879361321374393, -0.8232449177368931], [-0.104651446004154, 0.0158720951634292, 7.219458413615392]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.360725233147747, -0.056452204952901604, -0.38927304079849206], [-1.1433056874083556, 6.879361321374393, -0.8232449177368931], [-0.10465144600415405, 0.0158720951634292, 7.219458413615392]], "pbc": [true, true, true], ... | 0.285675 | 0.45722 | [
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0.0... | 6 | 6 | 0.103564 | 0.048521 | 0.106252 | 0.048346 | mattergen | mattergen_base |
mtgn_3302157_K3Tl3Te3 | K3 Tl3 Te3 | K3 Tl3 Te3 | P-62m | 189 | -0.000373 | 2025-11-12 23:20:03 | 1,064 | 2.500056 | 3.178852 | 3.181804 | 0.678796 | 0.002952 | 0.681749 | 0.681749 | -25.204608 | 0.603307 | 0.395095 | 0.39608 | -25.828119 | 0.002852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.982287757406263, -0.0044225181576314, 0.0017052923886916], [0.0077255500033707, 7.876100233196467, -4.518087807778825], [-0.0039764033877556, -0.0198388014192645, 9.084703614501159]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.982287757406263, -0.004422518157631391, 0.0017052923886916394], [0.007725550003370713, 7.876100233196467, -4.518087807778825], [-0.003976403387755648, -0.019838801419264473, 9.084703614501159]], "pbc": [true, true, tr... | 0.464827 | 0.603307 | [
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0.0019516... | [
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0.0018768877... | 1 | 1 | 0.696012 | 0.359811 | 0.696088 | 0.360233 | mattergen | mattergen_base |
mtgn_3323950_K1Ti1Te1O6 | K1 Ti1 Te1 O6 | K1 Ti1 Te1 O6 | P312 | 149 | 0.012872 | 2025-11-12 23:48:28 | 1,064 | 1.580881 | 1.584711 | 2.134851 | 0.00383 | 0.55014 | 0.55397 | 0.55397 | -56.502018 | 0.312864 | 0.312423 | 0.12324 | -57.135418 | 0.008806 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.294880715784699, -0.0017938995615465, 0.0071459976357346], [2.647502928237229, 4.588434820794031, 0.0042246743461307], [-0.0009731988938275, 0.000708658167282, 5.993346856362192]], "pbc": [true, true, true], "a": 5.29... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.294880715784699, -0.0017938995615465467, 0.007145997635734649], [2.647502928237229, 4.588434820794031, 0.004224674346130739], [-0.0009731988938275111, 0.0007086581672820021, 5.993346856362192]], "pbc": [true, true, tr... | 0.249509 | 0.312864 | [
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-0.09... | 0 | 0 | 0.09343 | 0.100231 | 0.095311 | 0.101344 | mattergen | mattergen_base |
mtgn_2856383_K1Tl1Zn2F6 | K1 Tl1 Zn2 F6 | K1 Tl1 Zn2 F6 | P4/mmm | 123 | -0.000087 | 2025-11-12 23:18:17 | 1,064 | 1.715315 | 1.718751 | 1.718751 | 0.003436 | 0 | 0.003436 | 0.003436 | -39.77105 | 0.002011 | 0.002095 | 0.002095 | -40.631607 | 0.003591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.16523142856528, -0.0002504987854916, 0.0008078406077818], [0.0008498982776113, 5.890569318398552, -0.0008332063653739], [-0.0009989954585001, 0.0004492287389796, 5.890992367294704]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.16523142856528, -0.000250498785491638, 0.0008078406077817622], [0.0008498982776113385, 5.890569318398552, -0.0008332063653739301], [-0.0009989954585001384, 0.00044922873897955444, 5.890992367294704]], "pbc": [true, tr... | 0.002067 | 0.002095 | [
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-0.... | 6 | 6 | -0.039847 | -0.008826 | -0.039657 | -0.00878 | mattergen | mattergen_base |
mtgn_862992_K1Tl1Si1F6 | K1 Tl1 Si1 F6 | K1 Tl1 Si1 F6 | P3m1 | 156 | 0.001513 | 2025-11-12 23:20:04 | 1,064 | 1.538019 | 1.561506 | 1.561346 | 0.023488 | 0.00016 | 0.023327 | 0.023488 | -45.558752 | 0.00117 | 0.001249 | 0.001249 | -46.154243 | 0.01151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8897359007644035, 0.0088193846701091, -0.0108526076590279], [-0.0174155778740965, 4.971946414271097, -2.899903280622572], [0.0055323390927397, 0.0164341430621439, 5.754134910867763]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8897359007644035, 0.008819384670109095, -0.010852607659027886], [-0.017415577874096488, 4.971946414271097, -2.899903280622572], [0.005532339092739679, 0.016434143062143924, 5.754134910867763]], "pbc": [true, true, tru... | 0.001223 | 0.001249 | [
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-0.13... | 9 | 9 | 0.051117 | -0.012588 | 0.050854 | -0.012499 | mattergen | mattergen_base |
mtgn_2870093_K1Tl1P1O4 | K1 Tl1 P1 O4 | K2 Tl2 P2 O8 | I-4 | 82 | 0.009748 | 2025-11-12 23:23:50 | 1,064 | 3.023099 | 3.032765 | 3.033848 | 0.009667 | 0.001083 | 0.01075 | 0.01075 | -40.872908 | 0.912044 | 1.029061 | 1.116618 | -41.188095 | 0.001666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.120203864834964, 0.0632363899879538, -2.909357879133654], [-3.412076293632715, 4.799991832692395, -0.0778889901868386], [0.0385178348515125, -0.0552040999825281, 5.887543455061016]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.120203864834964, 0.06323638998795385, -2.909357879133654], [-3.412076293632715, 4.799991832692395, -0.07788899018683863], [0.038517834851512465, -0.05520409998252808, 5.887543455061016]], "pbc": [true, true, true], "a... | 1.019241 | 1.116618 | [
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-... | 8 | 8 | 0.030706 | 0.089922 | 0.030946 | 0.089841 | mattergen | mattergen_base |
mtgn_988868_K2Y2S4 | K2 Y2 S4 | K2 Y2 S4 | Pmmn | 59 | 0.010531 | 2025-11-12 23:04:14 | 1,064 | 2.395269 | 2.366474 | 2.314232 | 0.028795 | 0.052242 | 0.081037 | 0.081037 | -46.060494 | 0.010729 | 0.009952 | 0.00834 | -46.102226 | 0.002716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.976550243000482, -0.0009198506804171, 0.002640107248375], [0.0010075736035269, 5.400590087585283, 0.0022725469762745], [-0.0060109851369974, -0.003081056794791, 10.23937319141508]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.976550243000482, -0.0009198506804170961, 0.002640107248375006], [0.0010075736035268534, 5.400590087585283, 0.0022725469762744734], [-0.006010985136997414, -0.00308105679479103, 10.23937319141508]], "pbc": [true, true,... | 0.009674 | 0.010729 | [
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0.02615... | 6 | 6 | 0.07745 | 0.020229 | 0.078315 | 0.0203 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_753644_K1Tl1Sn1Br6 | K1 Tl1 Sn1 Br6 | K2 Tl2 Sn2 Br12 | Cm | 8 | 0.000795 | 2025-11-12 23:35:28 | 1,064 | 2.115641 | 2.125455 | 2.122487 | 0.009814 | 0.002967 | 0.006847 | 0.009814 | -25.809357 | 0.011628 | 0.012562 | 0.012368 | -26.135012 | 0.090366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.711223918971173, -0.0202291499604073, -3.724303594595143], [-4.486086649197627, 6.235254451579072, -0.1033202156861705], [-0.0081343024202089, 0.0153551012753885, 7.64281954679342]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.711223918971173, -0.020229149960407273, -3.724303594595143], [-4.486086649197627, 6.235254451579072, -0.10332021568617052], [-0.008134302420208905, 0.01535510127538852, 7.64281954679342]], "pbc": [true, true, true], "... | 0.012186 | 0.012562 | [
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0.0114... | 6 | 6 | 0.083555 | 0.004208 | 0.091948 | 0.014434 | mattergen | mattergen_base |
mtgn_3348981_K1Tl1Ge1F6 | K1 Tl1 Ge1 F6 | K1 Tl1 Ge1 F6 | P3m1 | 156 | 0.000861 | 2025-11-12 23:32:39 | 1,064 | 1.588805 | 1.611739 | 1.61177 | 0.022934 | 0.000031 | 0.022965 | 0.022965 | -41.138901 | 0.001448 | 0.001551 | 0.001551 | -41.818909 | 0.009137 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.882987321681936, -0.0017789222942756, -0.0023276683792303], [0.006128175591294, 5.073726986820468, -2.9266617533146806], [-0.0001498848229537, -0.0007681883114199, 5.856972790786328]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.882987321681936, -0.0017789222942756135, -0.002327668379230251], [0.006128175591294001, 5.073726986820468, -2.9266617533146806], [-0.0001498848229537157, -0.0007681883114199234, 5.856972790786328]], "pbc": [true, true... | 0.001517 | 0.001551 | [
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mtgn_3687230_K1Y1Sb2Au2 | K1 Y1 Sb2 Au2 | K1 Y1 Sb2 Au2 | P-3m1 | 164 | -0.006991 | 2025-11-12 23:05:39 | 1,064 | 4.664927 | 4.671003 | 4.090009 | 0.006076 | 0.580994 | 0.574919 | 0.580994 | -26.450315 | 1.656457 | 1.662459 | 0.856429 | -26.550953 | 0.005606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.678232564595489, -0.0037251799079063, 0.0034568056105008], [-2.332690688485049, 4.054857650913704, 0.0008818768150095], [-0.0042356521485257, -0.0048431957707539, 9.099164293434312]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.678232564595489, -0.0037251799079063186, 0.0034568056105008403], [-2.332690688485049, 4.054857650913704, 0.0008818768150095286], [-0.004235652148525716, -0.004843195770753947, 9.099164293434312]], "pbc": [true, true, ... | 1.391781 | 1.662459 | [
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0.0203212... | 6 | 6 | 0.117953 | 0.784848 | 0.115297 | 0.782697 | mattergen | mattergen_base |
mtgn_3622266_K2Tl2S2 | K2 Tl2 S2 | K4 Tl4 S4 | C2/m | 12 | 0.001162 | 2025-11-12 23:27:07 | 1,064 | 2.578081 | 2.685097 | 2.550202 | 0.107016 | 0.134894 | 0.027879 | 0.134894 | -19.000219 | 0.020015 | 0.040539 | 0.032115 | -19.627964 | 0.017319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517500150892382, -0.0075923150013375, -0.0063581473759056], [-2.244475885055273, 6.050136362542819, -1.8476420341730566], [0.0055024887905236, 0.193616512297669, 7.237949458317633]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517500150892382, -0.007592315001337452, -0.006358147375905552], [-2.244475885055273, 6.050136362542819, -1.8476420341730566], [0.00550248879052364, 0.19361651229766905, 7.237949458317633]], "pbc": [true, true, true], ... | 0.03089 | 0.040539 | [
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0.02577726167448419... | 6 | 6 | 0.12544 | 0.180545 | 0.127174 | 0.180296 | mattergen | mattergen_base |
mtgn_3261996_K1Tl2Cl3 | K1 Tl2 Cl3 | K2 Tl4 Cl6 | Immm | 71 | 0.000006 | 2025-11-12 23:34:29 | 1,064 | 1.922504 | 1.95771 | 1.935697 | 0.035206 | 0.022013 | 0.013193 | 0.035206 | -19.117129 | 0.004759 | 0.005338 | 0.004934 | -19.359753 | 0.011657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.387272335894346, 0.0042545575240816, -1.3283916741956463], [-0.8078086333451435, 5.841508155578865, -2.631577087053973], [0.004825456397908, -0.008409944865439, 7.917318094936043]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.387272335894346, 0.004254557524081602, -1.3283916741956463], [-0.8078086333451435, 5.841508155578865, -2.631577087053973], [0.004825456397908039, -0.00840994486543896, 7.917318094936043]], "pbc": [true, true, true], "... | 0.00501 | 0.005338 | [
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-0.039... | 6 | 6 | 0.07189 | 0.044328 | 0.07196 | 0.042174 | mattergen | mattergen_base |
mtgn_766682_K1Tl1Bi2S4 | K1 Tl1 Bi2 S4 | K1 Tl1 Bi2 S4 | Pm | 6 | 0.001386 | 2025-11-12 23:43:24 | 1,064 | 3.577388 | 3.559565 | 3.451335 | 0.017822 | 0.10823 | 0.126052 | 0.126052 | -32.343121 | 0.047982 | 0.051046 | 0.070813 | -32.518406 | 0.004834 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1347678436703195, -0.00078589951556, 0.0017652653707152], [0.0005439955449131, 6.817225709309787, 2.131853021835363], [-0.0029470213417836, -0.0180864386054309, 8.039868787730596]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1347678436703195, -0.000785899515560003, 0.0017652653707152417], [0.0005439955449131332, 6.817225709309787, 2.131853021835363], [-0.0029470213417836207, -0.01808643860543094, 8.039868787730596]], "pbc": [true, true, t... | 0.056614 | 0.070813 | [
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0.0... | 6 | 6 | 0.242837 | 0.091405 | 0.242114 | 0.091431 | mattergen | mattergen_base |
mtgn_725512_K1Y1O2 | K1 Y1 O2 | K1 Y1 O2 | P-3m1 | 164 | 0.0203 | 2025-11-12 23:03:17 | 1,064 | 1.962169 | 1.962271 | 1.906858 | 0.000102 | 0.055413 | 0.055312 | 0.055413 | -28.210083 | 0.00293 | 0.00293 | 0.002596 | -28.141563 | 0.006344 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.451860609125189, 0.0002507306429233, 0.0005040750475923], [-1.7262166491710005, 2.989132595842391, -0.0003926295023067], [0.0004861577257184, -0.0018245278384184, 6.4866200465106365]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.451860609125189, 0.0002507306429232895, 0.0005040750475923481], [-1.7262166491710005, 2.989132595842391, -0.0003926295023067099], [0.0004861577257183953, -0.001824527838418389, 6.4866200465106365]], "pbc": [true, true... | 0.002819 | 0.00293 | [
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mtgn_3332322_K1Y1Bi2Au2 | K1 Y1 Bi2 Au2 | K1 Y1 Bi2 Au2 | P-3m1 | 164 | null | 2025-11-12 23:05:39 | 1,064 | 5.85947 | 5.85967 | 4.551192 | 0.0002 | 1.308478 | 1.308278 | 1.308478 | -25.179389 | 1.899575 | 1.896583 | 1.617884 | -25.359369 | 0.007501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.801474131521034, -0.000226585179817, -7.54768998646e-05], [-2.4004055954479044, 4.157976817579213, -0.0001806265632828], [0.0013820315341265, 0.0033991659423761, 9.318744636888155]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.801474131521034, -0.00022658517981704302, -7.547689986464482e-05], [-2.4004055954479044, 4.157976817579213, -0.00018062656328278823], [0.0013820315341264953, 0.003399165942376094, 9.318744636888155]], "pbc": [true, tr... | 1.804681 | 1.899575 | [
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0.0060018... | 6 | 6 | 0.182098 | 2.563844 | 0.169031 | 2.5869 | mattergen | mattergen_base |
mtgn_723169_K1W1N2 | K1 W1 N2 | K3 W3 N6 | R-3m | 166 | null | 2025-11-12 23:06:11 | 1,064 | 3.461899 | 3.527275 | 2.808353 | 0.065376 | 0.718921 | 0.653546 | 0.718921 | -31.669528 | 0.303388 | 0.336846 | 0.048463 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.000314736286592, 0.0005351216769369, 0.7130494915089959], [1.4150015572293257, 2.645024690578779, 0.7138367569930725], [0.0111102434057391, 0.0036045218252904, 6.622945335566274]], "pbc": [true, true, true], "a": 3.08... | null | 0.229566 | 0.336846 | null | [
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0.089977086541... | null | 6 | null | null | 0.827072 | 0.597795 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3656840_K2Sb2O6 | K2 Sb2 O6 | K1 Sb1 O3 | Pmmm | 47 | null | 2025-11-13 00:55:20 | 1,064 | 2.045691 | 2.159914 | 2.024432 | 0.114223 | 0.135482 | 0.02126 | 0.135482 | -55.17478 | 0.007284 | 0.119287 | 0.037739 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9340618828522644, 0.001811131075619, -0.0012580006891377], [-0.0033931549352157, 5.4715152642124565, -2.8011072581870384], [0.0037619555366055, -0.0011600120785599, 6.698211622540759]], "pbc": [true, true, true], "a":... | null | 0.05477 | 0.119287 | null | [
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mtgn_3251348_K2Sb2Pt2 | K2 Sb2 Pt2 | K2 Sb2 Pt2 | Pmma | 51 | 0.008652 | 2025-11-13 00:49:53 | 1,064 | 4.396983 | 4.080691 | 3.071488 | 0.316292 | 1.009203 | 1.325495 | 1.325495 | -25.003535 | 3.838484 | 1.259578 | 0.400799 | -25.146566 | 0.004566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.900040840703151, -0.0004301881706341, 0.0030772983605155], [0.0006717930156505, 6.107427734373326, 0.0045367727180695], [-0.0035694699460395, -0.003364950830294, 7.540680010194083]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.900040840703151, -0.0004301881706341023, 0.0030772983605155116], [0.0006717930156505318, 6.107427734373326, 0.004536772718069503], [-0.0035694699460395132, -0.003364950830294004, 7.540680010194083]], "pbc": [true, tru... | 1.832954 | 3.838484 | [
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0.0286609... | 6 | 6 | 2.829003 | 1.223151 | 2.837465 | 1.229769 | mattergen | mattergen_base |
mtgn_3386071_K1Te1H3 | K1 Te1 H3 | K2 Te2 H6 | Cm | 8 | 0.006679 | 2025-11-12 23:59:11 | 1,064 | 1.99529 | 2.015452 | 1.95812 | 0.020162 | 0.057332 | 0.037171 | 0.057332 | -15.687885 | 0.009147 | 0.006822 | 0.005694 | -15.927383 | 0.047174 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.947716698508376, -0.026476254699221, -0.0029574046952849], [-2.453124429270953, 4.502984976399525, -0.3556616262487392], [0.0081166925370052, -0.0030774745792861, 4.874053766980581]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.947716698508376, -0.02647625469922097, -0.0029574046952848708], [-2.453124429270953, 4.502984976399525, -0.3556616262487392], [0.008116692537005178, -0.00307747457928609, 4.874053766980581]], "pbc": [true, true, true]... | 0.007221 | 0.009147 | [
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mtgn_3392580_K1Rb1Ga1Ag1F6 | K1 Rb1 Ga1 Ag1 F6 | K4 Rb4 Ga4 Ag4 F24 | F-43m | 216 | null | 2025-11-13 01:49:40 | 1,064 | 1.570415 | 1.570478 | 1.570351 | 0.000064 | 0.000127 | 0.000064 | 0.000127 | -42.962293 | 0.001433 | 0.001433 | 0.001433 | -43.557552 | 0.001065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.347512439069719, -0.0016836142496504, 3.087624098456284], [1.7821745783173208, 5.038539412435367, 3.0891314179409326], [-0.0006926549621117, -0.0030567765583296, 6.176525066009203]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.347512439069719, -0.0016836142496503852, 3.087624098456284], [1.7821745783173208, 5.038539412435367, 3.0891314179409326], [-0.0006926549621117447, -0.00305677655832964, 6.176525066009203]], "pbc": [true, true, true], ... | 0.001433 | 0.001433 | [
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mtgn_3545181_K1Rb1Pd1Cl6 | K1 Rb1 Pd1 Cl6 | K4 Rb4 Pd4 Cl24 | F-43m | 216 | 0.000118 | 2025-11-13 01:36:14 | 1,064 | 2.338986 | 2.338858 | 2.339286 | 0.000128 | 0.000428 | 0.0003 | 0.000428 | -28.739995 | 0.03401 | 0.034012 | 0.034049 | -28.715027 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.171714112646226, -0.0030594333013869, 3.564556937672394], [2.0553786231852045, 5.818520650035188, 3.564016420844289], [-0.0034940943942563, -0.0044773390017912, 7.127075030159198]], "pbc": [true, true, true], "a": 7.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.171714112646226, -0.0030594333013868984, 3.564556937672394], [2.0553786231852045, 5.818520650035188, 3.564016420844289], [-0.0034940943942562506, -0.004477339001791247, 7.127075030159198]], "pbc": [true, true, true], ... | 0.034024 | 0.034049 | [
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0.002... | 6 | 6 | 0.230999 | 0.082602 | 0.230999 | 0.082602 | mattergen | mattergen_base |
mtgn_3537286_K1Rb1Si1F6 | K1 Rb1 Si1 F6 | K1 Rb1 Si1 F6 | P3m1 | 156 | 0.001699 | 2025-11-13 01:25:40 | 1,064 | 1.435096 | 1.444368 | 1.444438 | 0.009273 | 0.000069 | 0.009342 | 0.009342 | -46.356006 | 0.000383 | 0.000381 | 0.000381 | -46.944836 | 0.018736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.868466854752642, -0.0037898007834081, 0.0111050821876967], [0.00739315683849, 4.968198364442439, -2.8548886032704295], [-0.0023532749305524, -0.005363785453298, 5.737727070708577]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.868466854752642, -0.0037898007834081117, 0.01110508218769665], [0.007393156838490007, 4.968198364442439, -2.8548886032704295], [-0.0023532749305523568, -0.005363785453297995, 5.737727070708577]], "pbc": [true, true, t... | 0.000382 | 0.000383 | [
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mtgn_815188_K1Rb1Na1Al1F6 | K1 Rb1 Na1 Al1 F6 | K4 Rb4 Na4 Al4 F24 | F-43m | 216 | null | 2025-11-13 01:44:15 | 1,064 | 1.444368 | 1.444403 | 1.444368 | 0.000035 | 0.000035 | 0 | 0.000035 | -49.78603 | 0.00045 | 0.00045 | 0.00045 | -50.251522 | 0.001672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.120195830576445, -0.0010635447571108, 2.9583285692808663], [1.7070600476576223, 4.830008877715728, 2.9552156815910684], [-0.0023583021107529, 0.001075906230762, 5.911125669021603]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.120195830576445, -0.0010635447571108216, 2.9583285692808663], [1.7070600476576223, 4.830008877715728, 2.9552156815910684], [-0.002358302110752886, 0.0010759062307619663, 5.911125669021603]], "pbc": [true, true, true],... | 0.00045 | 0.00045 | [
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mtgn_3521082_K2Sn2F6 | K2 Sn2 F6 | K2 Sn2 F6 | P2_1 | 4 | 0.002077 | 2025-11-13 00:31:19 | 1,064 | 1.538994 | 1.607485 | 1.598502 | 0.068491 | 0.008984 | 0.059508 | 0.068491 | -45.841972 | 0.001754 | 0.003079 | 0.002909 | -46.633419 | 0.032441 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.280683552883628, -0.0396546047651874, 0.4516626717903084], [0.0374610490574702, 6.210496323124143, 0.023414666196898], [-0.2309406922369605, -0.0119835944710651, 6.27571297672261]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.280683552883628, -0.0396546047651874, 0.4516626717903084], [0.037461049057470226, 6.210496323124143, 0.023414666196898016], [-0.23094069223696048, -0.011983594471065073, 6.27571297672261]], "pbc": [true, true, true], ... | 0.002581 | 0.003079 | [
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mtgn_1274122_K1Sn2Rh1S6 | K1 Sn2 Rh1 S6 | K1 Sn2 Rh1 S6 | P312 | 149 | -0.001824 | 2025-11-13 00:29:50 | 1,064 | 3.048348 | 3.048758 | 2.481942 | 0.00041 | 0.566816 | 0.566406 | 0.566816 | -47.453213 | 0.028704 | 0.028717 | 0.011644 | -47.287617 | 0.006618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.340501035350194, -0.0024366399284294, 0.0043939465854564], [-3.166214276756143, 5.4934165524489975, -0.0006103933779967], [0.0036806226935603, 0.0073910962557175, 7.780739412346443]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.340501035350194, -0.0024366399284293555, 0.00439394658545638], [-3.166214276756143, 5.4934165524489975, -0.0006103933779966847], [0.0036806226935602567, 0.00739109625571752, 7.780739412346443]], "pbc": [true, true, tr... | 0.023022 | 0.028717 | [
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0.07987... | 6 | 6 | 0.63655 | 0.116317 | 0.663678 | 0.122456 | mattergen | mattergen_base |
mtgn_3300636_K1Ta1As2S6 | K1 Ta1 As2 S6 | K1 Ta1 As2 S6 | P-31m | 162 | 0.000842 | 2025-11-13 00:04:16 | 1,064 | 3.539732 | 3.544513 | 2.535324 | 0.004781 | 1.009189 | 1.004408 | 1.009189 | -53.288697 | 3.925099 | 3.929144 | 0.012898 | -53.140617 | 0.007055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.336348840135227, -0.0209669459817294, 0.0188599378887818], [-3.1497975828956535, 5.498758212437478, 0.0154964147891248], [-0.0177269194639308, -0.0370848455663681, 7.977330055218432]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.336348840135227, -0.020966945981729403, 0.018859937888781833], [-3.1497975828956535, 5.498758212437478, 0.01549641478912484], [-0.017726919463930756, -0.03708484556636811, 7.977330055218432]], "pbc": [true, true, true... | 2.62238 | 3.929144 | [
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0.0253... | 6 | 6 | 0.790219 | 0.212945 | 0.782313 | 0.223863 | mattergen | mattergen_base |
mtgn_3685195_K1Si1F5 | K1 Si1 F5 | K1 Si1 F5 | P4/mmm | 123 | 0.003176 | 2025-11-13 00:35:41 | 1,064 | 1.401392 | 1.388308 | 1.388236 | 0.013084 | 0.000072 | 0.013156 | 0.013156 | -37.227732 | 0.000357 | 0.000324 | 0.000324 | -37.725498 | 0.000341 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.648763062359892, -0.0029361072824875, -0.0022207501289284], [-0.0013298029494615, 5.359078879403487, -0.0018372140025208], [-0.0004233496003714, 0.0015465432565475, 5.359140114555332]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.648763062359892, -0.0029361072824874708, -0.002220750128928398], [-0.0013298029494615115, 5.359078879403487, -0.0018372140025208021], [-0.00042334960037141437, 0.0015465432565474877, 5.359140114555332]], "pbc": [true,... | 0.000335 | 0.000357 | [
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mtgn_740644_K2Sb4 | K2 Sb4 | K4 Sb8 | Imma | 74 | -0.00529 | 2025-11-13 01:09:52 | 1,064 | 2.593755 | 2.734302 | 2.847183 | 0.140548 | 0.112881 | 0.253428 | 0.253428 | -19.885565 | 1.081926 | 0.915974 | 0.924528 | -20.530571 | 0.041247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.52638032827952, 0.0107320159908143, 1.3686289782326058], [1.653517700543033, 6.689773921769354, 2.7739584749601436], [0.2651236762110054, -0.0222454383373853, 7.418615054312511]], "pbc": [true, true, true], "a": 4.728... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.52638032827952, 0.010732015990814301, 1.3686289782326058], [1.653517700543033, 6.689773921769354, 2.7739584749601436], [0.26512367621100535, -0.02224543833738532, 7.418615054312511]], "pbc": [true, true, true], "a": 4... | 0.974143 | 1.081926 | [
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-0.00521... | 1 | 1 | 0.661404 | 0.995503 | 0.696322 | 0.972786 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3267274_K1Ta1F6 | K1 Ta1 F6 | K3 Ta3 F18 | R-3m | 166 | 0.008885 | 2025-11-13 00:01:50 | 1,064 | 1.506719 | 1.505856 | 1.511192 | 0.000863 | 0.005336 | 0.004473 | 0.005336 | -49.434156 | 0.001029 | 0.001029 | 0.001059 | -49.90818 | 0.001979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.054723228672142, -0.0033570742302004, 2.5639998386082836], [1.8718916473049285, 4.698893351580394, 2.566267058429167], [0.0091239245934375, 0.0050022745636417, 6.25060576200803]], "pbc": [true, true, true], "a": 5.667... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.054723228672142, -0.0033570742302003716, 2.5639998386082836], [1.8718916473049285, 4.698893351580394, 2.566267058429167], [0.009123924593437525, 0.0050022745636417, 6.25060576200803]], "pbc": [true, true, true], "a": ... | 0.001039 | 0.001059 | [
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-0.... | 0 | 0 | 0.254275 | -0.10589 | 0.25473 | -0.105376 | mattergen | mattergen_base |
mtgn_729871_K1Sr2Y1O4 | K1 Sr2 Y1 O4 | K2 Sr4 Y2 O8 | Cmmm | 65 | null | 2025-11-13 00:22:17 | 1,064 | 1.990329 | 1.965709 | 1.970992 | 0.024621 | 0.005284 | 0.019337 | 0.024621 | -52.587468 | 0.003391 | 0.003205 | 0.003247 | -52.629059 | 0.002955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5741213988816933, 0.0004311495849811, 0.0014818898653161], [-0.0015231593613975, 6.000532771958584, 2.005702422945301], [-0.0024408213044412, 0.0061017661521282, 6.32722073280536]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5741213988816933, 0.00043114958498105527, 0.001481889865316109], [-0.0015231593613974793, 6.000532771958584, 2.005702422945301], [-0.0024408213044411786, 0.006101766152128217, 6.32722073280536]], "pbc": [true, true, t... | 0.003281 | 0.003391 | [
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mtgn_785913_K1Sr1Y2S4 | K1 Sr1 Y2 S4 | K1 Sr1 Y2 S4 | P2/m | 10 | null | 2025-11-13 00:22:51 | 1,064 | 2.38861 | 1.909932 | 2.265161 | 0.478678 | 0.355228 | 0.123449 | 0.478678 | -47.759838 | 0.036842 | 0.190897 | 0.08516 | -47.802689 | 0.002078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048040393969123, 0.0001035586553799, 0.0008612700223992], [0.0003573687853189, 6.673014360824446, -2.2062920266796233], [-0.0015789227103515, -0.0175135730026322, 7.350484237502126]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048040393969123, 0.00010355865537987278, 0.0008612700223992053], [0.0003573687853189404, 6.673014360824446, -2.2062920266796233], [-0.0015789227103515156, -0.01751357300263217, 7.350484237502126]], "pbc": [true, true,... | 0.104299 | 0.190897 | [
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0.05941... | 6 | 6 | 0.116172 | 0.003704 | 0.117878 | 0.00418 | mattergen | mattergen_base |
mtgn_746261_K2Sb2Te4 | K2 Sb2 Te4 | K2 Sb2 Te4 | P2_1/m | 11 | -0.000609 | 2025-11-13 00:52:37 | 1,064 | 5.110767 | 3.11628 | 3.996672 | 1.994487 | 0.880392 | 1.114095 | 1.994487 | -27.01984 | 0.319756 | 0.38562 | 0.194137 | -27.125916 | 0.025835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.498401253529203, -0.0020175203396062, 0.0012605552138709], [0.0013011974309567, 7.0125458889054055, -0.6383188487273438], [-0.0075366056931997, -0.2044682683589716, 9.95940911191621]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.498401253529203, -0.002017520339606222, 0.0012605552138708679], [0.00130119743095674, 7.0125458889054055, -0.6383188487273438], [-0.0075366056931997355, -0.20446826835897158, 9.95940911191621]], "pbc": [true, true, tr... | 0.299838 | 0.38562 | [
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0.051722594... | 1 | 1 | 1.969038 | 0.686407 | 2.012153 | 0.664622 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3616600_K4Sn4 | K4 Sn4 | K4 Sn4 | P-1 | 2 | 0.002369 | 2025-11-13 00:45:13 | 1,064 | 2.987804 | 3.118564 | 3.555928 | 0.13076 | 0.437364 | 0.568124 | 0.568124 | -21.015422 | 0.823146 | 0.68865 | 1.838184 | -22.301279 | 0.023879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.000927781973938, 0.0287395624186518, -1.7857619376162484], [-2.3280241035631213, 6.694629445465859, -0.4339876024943257], [0.2227634267398977, -0.1174705910031598, 6.826730056270242]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.000927781973938, 0.02873956241865178, -1.7857619376162484], [-2.3280241035631213, 6.694629445465859, -0.43398760249432566], [0.22276342673989769, -0.11747059100315983, 6.826730056270242]], "pbc": [true, true, true], "... | 1.11666 | 1.838184 | [
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0.013142... | 6 | 6 | 2.35592 | 1.23675 | 2.355031 | 1.243323 | mattergen | mattergen_base |
mtgn_723609_K2Rb2O4 | K2 Rb2 O4 | K4 Rb4 O8 | C2/m | 12 | 0.000427 | 2025-11-13 01:40:03 | 1,064 | 1.733035 | 1.645453 | 1.67102 | 0.087583 | 0.025568 | 0.062015 | 0.087583 | -31.973689 | 0.003404 | 0.003798 | 0.003052 | -32.192966 | 0.00675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.70189350299582, -0.3820741727810409, -1.7359895949893374], [-1.5214568460368516, 7.519928532103264, -1.329498978422675], [0.1984198627966652, -0.400702195954463, 5.006864387326531]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.70189350299582, -0.38207417278104094, -1.7359895949893374], [-1.5214568460368516, 7.519928532103264, -1.329498978422675], [0.19841986279666524, -0.40070219595446305, 5.006864387326531]], "pbc": [true, true, true], "a"... | 0.003418 | 0.003798 | [
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mtgn_3375315_K1S1F5 | K1 S1 F5 | K2 S2 F10 | Imm2 | 44 | 0.001103 | 2025-11-13 01:07:40 | 1,064 | 1.415875 | 1.537596 | 1.513804 | 0.121722 | 0.023792 | 0.097929 | 0.121722 | -28.157655 | 0.000883 | 0.001463 | 0.001321 | -28.602682 | 0.002329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298578998016718, -0.0042550605588358, 1.8556055076016982], [1.6187602108060697, 5.3456462230152955, 2.3220755755223177], [-0.0073243672761523, -0.0173032967431818, 6.060505329854905]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298578998016718, -0.004255060558835827, 1.8556055076016982], [1.6187602108060697, 5.3456462230152955, 2.3220755755223177], [-0.00732436727615233, -0.017303296743181807, 6.060505329854905]], "pbc": [true, true, true], ... | 0.001222 | 0.001463 | [
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-0.22149... | 6 | 6 | 0.134442 | 0.093634 | 0.133656 | 0.094147 | mattergen | mattergen_base |
mtgn_3545056_K2Sb2Pb2 | K2 Sb2 Pb2 | K4 Sb4 Pb4 | Cmc2_1 | 36 | 0.005728 | 2025-11-13 00:55:39 | 1,064 | 4.711111 | 3.720412 | 5.144719 | 0.990698 | 1.424306 | 0.433608 | 1.424306 | -19.1915 | 0.448514 | 0.994016 | 0.993796 | -19.531145 | 0.007054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.531933998021232, -0.001768405094555, 0.000426797889426], [-2.2680081924265254, 6.596003754769833, 0.0025756198355188], [-0.0008595825356628, 0.0004978933542595, 7.616595514613988]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.531933998021232, -0.0017684050945549986, 0.0004267978894260158], [-2.2680081924265254, 6.596003754769833, 0.0025756198355188424], [-0.0008595825356628204, 0.0004978933542595276, 7.616595514613988]], "pbc": [true, true... | 0.812109 | 0.994016 | [
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mtgn_649827_K1Sr1Hf1Nb1O6 | K1 Sr1 Hf1 Nb1 O6 | K1 Sr1 Hf1 Nb1 O6 | Pmmm | 47 | 0.001279 | 2025-11-13 00:17:02 | 1,064 | 2.31762 | 2.334131 | 2.295268 | 0.01651 | 0.038862 | 0.022352 | 0.038862 | -82.363007 | 0.008047 | 0.008119 | 0.007581 | -81.756851 | 0.004351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.101931382634444, -0.0021809864397547, 0.0033417608397668], [0.0025807953979289, 5.782501722578496, 0.0040943570927566], [-0.0047209090071595, -0.0040991905860513, 5.827500924770183]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.101931382634444, -0.0021809864397546925, 0.0033417608397667896], [0.0025807953979288902, 5.782501722578496, 0.0040943570927566425], [-0.004720909007159545, -0.004099190586051294, 5.827500924770183]], "pbc": [true, tru... | 0.007916 | 0.008119 | [
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mtgn_3045702_K1Sr1Tl2As2 | K1 Sr1 Tl2 As2 | K1 Sr1 Tl2 As2 | P-3m1 | 164 | null | 2025-11-13 00:28:08 | 1,064 | 3.16368 | 3.163348 | 2.903266 | 0.000332 | 0.260082 | 0.260414 | 0.260414 | -19.116355 | 1.272584 | 1.272702 | 0.744816 | -19.842516 | 0.007035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5080642614368935, -0.0034830300554203, -3.04099523201e-05], [-2.2513327843411464, 3.906205900002472, 0.0010429974310129], [0.0004494939701776, -0.0031196124508116, 11.082884103066304]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5080642614368935, -0.003483030055420258, -3.0409952320090814e-05], [-2.2513327843411464, 3.906205900002472, 0.0010429974310129082], [0.0004494939701775813, -0.003119612450811576, 11.082884103066304]], "pbc": [true, tr... | 1.096701 | 1.272702 | [
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0.03558... | 1 | 1 | 1.326226 | 0.746581 | 1.300094 | 0.745517 | mattergen | mattergen_base |
mtgn_3250600_K2Tl2Zn2Te4 | K2 Tl2 Zn2 Te4 | K2 Tl2 Zn2 Te4 | P2_1/m | 11 | null | 2025-11-12 23:57:31 | 1,064 | 3.092361 | 2.621747 | 3.209938 | 0.470614 | 0.588191 | 0.117577 | 0.588191 | -27.276266 | 0.092179 | 0.02136 | 0.126093 | -27.854513 | 0.012255 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.59165556969088, 0.0016876510715092, 0.0012354013847933], [-0.0020933532716491, 8.19901808159547, 1.0262870064933494], [-0.0013941758374862, 0.0878230827143362, 10.500464713927514]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.59165556969088, 0.0016876510715091622, 0.0012354013847933295], [-0.0020933532716490718, 8.19901808159547, 1.0262870064933494], [-0.0013941758374861849, 0.08782308271433618, 10.500464713927514]], "pbc": [true, true, tr... | 0.079877 | 0.126093 | [
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0.01... | 1 | 1 | 0.397826 | 0.224029 | 0.396361 | 0.221897 | mattergen | mattergen_base |
mtgn_639340_K1Rb1In1Ga1F6 | K1 Rb1 In1 Ga1 F6 | K2 Rb2 In2 Ga2 F12 | Cm | 8 | 0.001583 | 2025-11-13 01:50:55 | 1,064 | 1.654723 | 1.654874 | 1.651335 | 0.000151 | 0.003539 | 0.003388 | 0.003539 | -44.167791 | 0.002659 | 0.002598 | 0.002634 | -44.757084 | 0.009937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.446864845332006, -0.0040863933282346, -2.914061759174725], [-3.5134220913387604, 5.096388366616265, -0.0653534523640548], [0.0450941697011991, 0.0109000953255736, 6.483571961069655]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.446864845332006, -0.0040863933282345955, -2.914061759174725], [-3.5134220913387604, 5.096388366616265, -0.06535345236405485], [0.045094169701199095, 0.010900095325573565, 6.483571961069655]], "pbc": [true, true, true]... | 0.002631 | 0.002659 | [
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mtgn_3453242_K3Sb3Pd3 | K3 Sb3 Pd3 | K6 Sb6 Pd6 | Cm | 8 | 0.00451 | 2025-11-13 00:57:53 | 1,064 | 3.293787 | 3.166537 | 3.21937 | 0.127251 | 0.052834 | 0.074417 | 0.127251 | -35.093123 | 3.428955 | 1.325502 | 1.640228 | -35.105652 | 0.038366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.895287316374213, 0.0101706866076176, -0.0152187789862221], [-2.4694351647750583, 5.700954597862971, -2.7379622798340213], [0.030957692873577, -0.0016575465447887, 9.569454652030569]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.895287316374213, 0.01017068660761757, -0.015218778986222061], [-2.4694351647750583, 5.700954597862971, -2.7379622798340213], [0.030957692873576956, -0.0016575465447887247, 9.569454652030569]], "pbc": [true, true, true... | 2.131562 | 3.428955 | [
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mtgn_2876005_K1Sr2Te1O6 | K1 Sr2 Te1 O6 | K3 Sr6 Te3 O18 | R-3 | 148 | 0.00987 | 2025-11-13 00:20:35 | 1,064 | 1.639732 | 1.674057 | 1.493319 | 0.034325 | 0.180738 | 0.146413 | 0.180738 | -55.979505 | 0.801076 | 0.865024 | 0.611557 | -56.094078 | 0.004038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.374556507380737, -0.0070449014769608, 2.816703517132542], [1.7021621751862437, 5.103077415037294, 2.8135963264865693], [-0.0079797438765042, -0.0048624205514499, 6.075522771643701]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.374556507380737, -0.007044901476960797, 2.816703517132542], [1.7021621751862437, 5.103077415037294, 2.8135963264865693], [-0.007979743876504217, -0.004862420551449902, 6.075522771643701]], "pbc": [true, true, true], "... | 0.759219 | 0.865024 | [
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mtgn_2946312_K1Sb1Br6 | K1 Sb1 Br6 | K3 Sb3 Br18 | R-3m | 166 | 0.000769 | 2025-11-13 01:07:07 | 1,064 | 2.513552 | 2.704083 | 2.445773 | 0.190531 | 0.25831 | 0.067779 | 0.25831 | -20.991393 | 0.400429 | 0.526371 | 0.356799 | -21.279118 | 0.007822 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.6418818762442005, 0.1337384783025306, -1.7042303888352412], [-2.218093720747885, 6.2708669303238835, -1.7203904343661], [0.0909456840531571, 0.1324210039876609, 6.890156355145241]], "pbc": [true, true, true], "a": 6.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.6418818762442005, 0.13373847830253063, -1.7042303888352412], [-2.218093720747885, 6.2708669303238835, -1.7203904343661], [0.09094568405315713, 0.13242100398766093, 6.890156355145241]], "pbc": [true, true, true], "a": ... | 0.427866 | 0.526371 | [
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0.0081689... | 6 | 6 | 0.134753 | -0.030647 | 0.133085 | -0.029539 | mattergen | mattergen_base |
mtgn_3324459_K1Sb1H1Cl7 | K1 Sb1 H1 Cl7 | K1 Sb1 H1 Cl7 | P1 | 1 | 0.001286 | 2025-11-13 01:23:28 | 1,064 | 1.784551 | 1.779445 | 1.76585 | 0.005106 | 0.013595 | 0.018701 | 0.018701 | -30.779516 | 0.004539 | 0.004833 | 0.004955 | -30.883486 | 0.019255 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.318473282981873, 0.003167161113494, 2.8442399193784214], [1.522169205691365, 6.868343135239416, 1.4536768507694633], [0.0601758517613612, -0.026292907782593, 7.3801619135867815]], "pbc": [true, true, true], "a": 6.929... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.318473282981873, 0.0031671611134939525, 2.8442399193784214], [1.522169205691365, 6.868343135239416, 1.4536768507694633], [0.06017585176136122, -0.026292907782592974, 7.3801619135867815]], "pbc": [true, true, true], "a... | 0.004776 | 0.004955 | [
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mtgn_987267_K1Sr1Ta1Sn1O6 | K1 Sr1 Ta1 Sn1 O6 | K1 Sr1 Ta1 Sn1 O6 | P4mm | 99 | null | 2025-11-13 00:02:56 | 1,064 | 2.216539 | 2.216516 | 2.254937 | 0.000023 | 0.038421 | 0.038398 | 0.038421 | -72.575696 | 0.006677 | 0.006677 | 0.006408 | -72.769264 | 0.002777 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067172631884986, 0.0031570103341116, 0.0001774418846787], [-0.0031540556934595, 4.067160580035614, -0.0006481904120799], [-9.08028664018e-05, 0.0015974744899956, 8.2046606316495]], "pbc": [true, true, true], "a": 4.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067172631884986, 0.003157010334111598, 0.00017744188467867369], [-0.0031540556934594646, 4.067160580035614, -0.0006481904120798834], [-9.080286640182668e-05, 0.0015974744899955723, 8.2046606316495]], "pbc": [true, tru... | 0.006587 | 0.006677 | [
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mtgn_1044580_K2Sb2S4 | K2 Sb2 S4 | K4 Sb4 S8 | C2/m | 12 | 0.002047 | 2025-11-13 00:48:29 | 1,064 | 2.440903 | 2.434831 | 2.420719 | 0.006072 | 0.014111 | 0.020183 | 0.020183 | -32.625361 | 0.020136 | 0.022383 | 0.021956 | -32.774055 | 0.009893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.566156694158363, -0.0159348119170801, -0.2048862973991985], [-0.1885713171818004, 6.389829699780538, -0.2643665812203825], [-0.0107678619686232, 0.0611778213990004, 6.4003580661710995]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.566156694158363, -0.015934811917080058, -0.2048862973991985], [-0.18857131718180037, 6.389829699780538, -0.26436658122038253], [-0.010767861968623248, 0.06117782139900036, 6.4003580661710995]], "pbc": [true, true, tru... | 0.021492 | 0.022383 | [
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mtgn_3153128_K1Sr2Re1N4 | K1 Sr2 Re1 N4 | K2 Sr4 Re2 N8 | I-42m | 121 | 0.001547 | 2025-11-13 00:29:52 | 1,064 | 2.477219 | 2.459327 | 2.442288 | 0.017892 | 0.017039 | 0.034931 | 0.034931 | -55.265238 | 0.014633 | 0.013825 | 0.013041 | -55.491711 | 0.003991 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.259424561691986, -0.010835827239304, -3.019677633768436], [-3.5036162107046547, 4.951168601351666, -0.0313478746051356], [-0.0165866024790286, 0.0224460299052777, 6.065672913829]], "pbc": [true, true, true], "a": 6.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.259424561691986, -0.010835827239303989, -3.019677633768436], [-3.5036162107046547, 4.951168601351666, -0.03134787460513562], [-0.016586602479028576, 0.022446029905277665, 6.065672913829]], "pbc": [true, true, true], "... | 0.013833 | 0.014633 | [
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mtgn_3052368_K1Te1I6 | K1 Te1 I6 | K3 Te3 I18 | R-3m | 166 | 0.004326 | 2025-11-12 23:59:44 | 1,064 | 2.447053 | 2.637019 | 2.395106 | 0.189966 | 0.241913 | 0.051947 | 0.241913 | -16.403926 | 1.569194 | 1.651808 | 1.525068 | -16.768551 | 0.017081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.269959110357932, 0.1637517987013228, -2.0579597874792244], [-2.756521975841405, 6.730561192603532, -2.0695989494774407], [0.1074073859794852, 0.1687269654940286, 7.569676949102343]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.269959110357932, 0.16375179870132275, -2.0579597874792244], [-2.756521975841405, 6.730561192603532, -2.0695989494774407], [0.10740738597948524, 0.16872696549402863, 7.569676949102343]], "pbc": [true, true, true], "a":... | 1.582023 | 1.651808 | [
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0.084951... | 1 | 1 | 0.215925 | 0.03693 | 0.220732 | 0.034054 | mattergen | mattergen_base |
mtgn_3595317_K1Rb1P1H1 | K1 Rb1 P1 H1 | K3 Rb3 P3 H3 | R3m | 160 | -0.004232 | 2025-11-13 01:39:36 | 1,064 | 2.218533 | 2.23335 | 2.154444 | 0.014817 | 0.078906 | 0.06409 | 0.078906 | -11.958458 | 0.258437 | 0.289744 | 0.116735 | -12.064348 | 0.007299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.704507452688174, 0.0069639800893041, 2.6251866716908347], [1.6060010874234862, 4.414539710214372, 2.631971917451172], [-0.3253833006153004, -0.2384514274203356, 6.1064068645693395]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.704507452688174, 0.006963980089304096, 2.6251866716908347], [1.6060010874234862, 4.414539710214372, 2.631971917451172], [-0.3253833006153004, -0.23845142742033557, 6.1064068645693395]], "pbc": [true, true, true], "a":... | 0.221639 | 0.289744 | [
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-0.0... | 6 | 6 | 0.336046 | 0.454121 | 0.330874 | 0.453574 | mattergen | mattergen_base |
mtgn_3058899_K1Sn2F5 | K1 Sn2 F5 | K1 Sn2 F5 | P4/mmm | 123 | 0.001364 | 2025-11-13 00:31:24 | 1,064 | 1.779078 | 1.77905 | 1.809182 | 0.000028 | 0.030133 | 0.030105 | 0.030133 | -37.402964 | 0.004216 | 0.004216 | 0.006412 | -38.07056 | 0.002618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.472783763594798, 0.0001967317048955, -0.0054030918382668], [-0.0002291317010999, 4.472733075771548, -0.0151652136888585], [-0.000128866397173, -0.0028248482821464, 8.682626071338033]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.472783763594798, 0.00019673170489547086, -0.0054030918382667525], [-0.00022913170109993775, 4.472733075771548, -0.015165213688858542], [-0.0001288663971730496, -0.002824848282146374, 8.682626071338033]], "pbc": [true,... | 0.004948 | 0.006412 | [
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-0.1... | 9 | 9 | 0.048057 | 0.010802 | 0.047912 | 0.012447 | mattergen | mattergen_base |
mtgn_671329_K1Rb1P1Pt1 | K1 Rb1 P1 Pt1 | K2 Rb2 P2 Pt2 | Amm2 | 38 | 0.001017 | 2025-11-13 01:39:42 | 1,064 | 2.740789 | 2.202325 | 2.203524 | 0.538464 | 0.001199 | 0.537265 | 0.538464 | -15.462596 | 0.606486 | 0.036552 | 0.040208 | -15.476257 | 0.015932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.426601242235529, 0.0025320597806167, -0.0038500993262141], [-0.0056330824183137, 5.0792154874988436, -2.47141225305955], [0.0029521337610197, -0.2581021824224838, 5.923896711921554]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.426601242235529, 0.00253205978061674, -0.00385009932621407], [-0.005633082418313685, 5.0792154874988436, -2.47141225305955], [0.0029521337610196735, -0.2581021824224838, 5.923896711921554]], "pbc": [true, true, true],... | 0.227749 | 0.606486 | [
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mtgn_865450_K2S6Cl2 | K2 S6 Cl2 | K2 S6 Cl2 | Pc | 7 | 0.006937 | 2025-11-13 01:19:18 | 1,064 | 2.060761 | 2.097249 | 1.937545 | 0.036488 | 0.159704 | 0.123215 | 0.159704 | -37.65523 | 0.011646 | 0.012421 | 0.009084 | -37.495972 | 0.026207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.982228181855535, 0.0315694162560466, -0.0250712291028945], [0.389936054313708, 6.002001012653319, -0.0134806643217339], [0.0002887352248708, 0.0064536595919947, 9.638931982953439]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.982228181855535, 0.03156941625604657, -0.0250712291028945], [0.38993605431370804, 6.002001012653319, -0.013480664321733907], [0.0002887352248707862, 0.006453659591994716, 9.638931982953439]], "pbc": [true, true, true]... | 0.01105 | 0.012421 | [
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mtgn_994540_K2S6 | K2 S6 | K4 S12 | C2 | 5 | -0.000835 | 2025-11-13 01:32:37 | 1,064 | 2.324189 | 2.446505 | 2.263503 | 0.122315 | 0.183002 | 0.060686 | 0.183002 | -30.930123 | 0.032484 | 0.039812 | 0.038016 | -30.810635 | 0.07299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.119522362239508, 1.376953445202702, -0.4585431469901675], [0.2864946490381725, 6.258530294862551, -0.5077954756452511], [0.4183392966889039, 0.5049388663914386, 6.175426654231096]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.116692899881692, 1.3754781347809621, -0.4587112861704195], [0.28553907815133883, 6.255500235405736, -0.5079293076311249], [0.41786276519246485, 0.5043973352470668, 6.1739112891270596]], "pbc": [true, true, true], "a":... | 0.036771 | 0.039812 | [
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-0.... | 6 | 6 | 0.300988 | -0.027004 | 0.314499 | -0.022385 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_776545_K1Rb1Au1O2 | K1 Rb1 Au1 O2 | K2 Rb2 Au2 O4 | I4mm | 107 | 0.001223 | 2025-11-13 01:54:28 | 1,064 | 1.823182 | 1.860004 | 3.360095 | 0.036822 | 1.500091 | 1.536913 | 1.536913 | -19.808127 | 0.065517 | 0.070107 | 0.225247 | -19.929863 | 0.004589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.029130298499789, 0.0002023281660701, -1.1543646427321717], [-0.3304876139674427, 4.01616455013774, -1.1532442457594978], [-0.0398082769130128, -0.0396631393399197, 7.478635463534005]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.029130298499789, 0.00020232816607008723, -1.1543646427321717], [-0.3304876139674427, 4.01616455013774, -1.1532442457594978], [-0.039808276913012794, -0.03966313933991974, 7.478635463534005]], "pbc": [true, true, true]... | 0.12029 | 0.225247 | [
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mtgn_3489888_K1Rb1V1As1O6 | K1 Rb1 V1 As1 O6 | K1 Rb1 V1 As1 O6 | Pm | 6 | 0.00242 | 2025-11-13 01:35:07 | 1,064 | 2.320162 | 1.856351 | 1.807163 | 0.463811 | 0.049187 | 0.512998 | 0.512998 | -63.808311 | 0.081546 | 0.006114 | 0.006253 | -61.271252 | 0.025499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.220496860123826, 0.0091913848332457, 0.0006181176187608], [-0.014402945405766, 6.618739898362586, -3.2623448351099165], [-0.00065049351068, -0.0279871672636234, 5.924635703789679]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.220496860123826, 0.009191384833245681, 0.0006181176187607718], [-0.014402945405766001, 6.618739898362586, -3.2623448351099165], [-0.0006504935106800444, -0.027987167263623405, 5.924635703789679]], "pbc": [true, true, ... | 0.031304 | 0.081546 | [
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mtgn_748516_K4Sb4 | K4 Sb4 | K8 Sb8 | I4/mmm | 139 | 0.001316 | 2025-11-13 01:22:48 | 1,064 | 2.748629 | 2.840637 | 3.390601 | 0.092008 | 0.549965 | 0.641972 | 0.641972 | -23.798079 | 0.699258 | 0.800261 | 0.984722 | -24.172354 | 0.011469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.271389152553844, -0.2608379776465609, 3.9330542741935433], [1.5949947819672465, 6.070050577045605, 3.936516873860165], [0.0045762751912314, -0.0006232430299071, 7.873030846884942]], "pbc": [true, true, true], "a": 7.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.271389152553844, -0.26083797764656086, 3.9330542741935433], [1.5949947819672465, 6.070050577045605, 3.936516873860165], [0.004576275191231373, -0.0006232430299071453, 7.873030846884942]], "pbc": [true, true, true], "a... | 0.82808 | 0.984722 | [
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-0.0171... | 1 | 1 | 0.66652 | 0.447131 | 0.681903 | 0.449063 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1303562_K2Te6 | K2 Te6 | K4 Te12 | C2/c | 15 | 0.001415 | 2025-11-13 00:04:17 | 1,064 | 1.377008 | 4.796068 | 4.709219 | 3.41906 | 0.086849 | 3.332211 | 3.41906 | -24.210212 | 4.845395 | 0.97876 | 1.009477 | -24.210098 | 0.013802 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.15736257350418, -0.0549797695724328, -1.4685762742887976], [-1.780046915429564, 6.973238981407023, -0.4740294869007245], [-0.0690235511105865, -0.2746705352681814, 7.2135094815669865]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.15736257350418, -0.05497976957243283, -1.4685762742887976], [-1.780046915429564, 6.973238981407023, -0.4740294869007245], [-0.06902355111058651, -0.27467053526818136, 7.2135094815669865]], "pbc": [true, true, true], "... | 2.277877 | 4.845395 | [
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0.0621087761... | 1 | 1 | 1.266278 | 1.137133 | 1.284622 | 1.143015 | mattergen | mattergen_base |
mtgn_2929602_K1Sb1Ir2O6 | K1 Sb1 Ir2 O6 | K1 Sb1 Ir2 O6 | P-31m | 162 | null | 2025-11-13 01:07:00 | 1,064 | 3.220612 | 3.220592 | 1.947775 | 0.000021 | 1.272817 | 1.272837 | 1.272837 | -62.947706 | 0.147456 | 0.147007 | 0.005288 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.451249433395733, 0.0167595941669687, -0.0246543510588531], [-2.739842435613152, 4.712821030898196, -0.0339866981387584], [0.0185753638224185, 0.0340111717394179, 6.851714003090243]], "pbc": [true, true, true], "a": 5.... | null | 0.099917 | 0.147456 | null | [
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-0.0044... | null | 6 | null | null | 0.792629 | 0.12201 | mattergen | mattergen_base |
mtgn_3633265_K2Rh2O6 | K2 Rh2 O6 | K2 Rh2 O6 | P2_1/m | 11 | 0.005143 | 2025-11-13 01:24:45 | 1,064 | 3.351661 | 1.372287 | 2.157229 | 1.979374 | 0.784942 | 1.194432 | 1.979374 | -55.815694 | 1.158202 | 0.712861 | 0.60186 | -55.826641 | 0.018011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1379159329125916, -0.0011663613285592, 1.8019898948e-05], [-4.74963940096e-05, 6.558454149435399, -1.6445871443855293], [-0.0008198311741402, -0.0303232691562393, 7.281950639490764]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1379159329125916, -0.0011663613285592378, 1.8019898947979367e-05], [-4.7496394009577834e-05, 6.558454149435399, -1.6445871443855293], [-0.0008198311741401763, -0.03032326915623934, 7.281950639490764]], "pbc": [true, t... | 0.824308 | 1.158202 | [
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mtgn_1387665_K2Si2Au4 | K2 Si2 Au4 | K4 Si4 Au8 | C2/m | 12 | -0.000187 | 2025-11-13 00:41:56 | 1,064 | 1.817653 | 2.96881 | 4.153472 | 1.151157 | 1.184662 | 2.335819 | 2.335819 | -28.146776 | 1.860339 | 2.044439 | 1.433223 | -28.576082 | 0.016871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287017260750294, -0.0015276846086819, -1.3492144074839907], [-0.5502844650308567, 6.816617045967004, -1.7538196362213592], [-0.0267446331398372, -0.137535912234849, 7.40287231206011]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287017260750294, -0.0015276846086818552, -1.3492144074839907], [-0.5502844650308567, 6.816617045967004, -1.7538196362213592], [-0.026744633139837173, -0.137535912234849, 7.40287231206011]], "pbc": [true, true, true], ... | 1.779334 | 2.044439 | [
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mtgn_1364945_K1Sr1Hf1Mo1O6 | K1 Sr1 Hf1 Mo1 O6 | K4 Sr4 Hf4 Mo4 O24 | F-43m | 216 | null | 2025-11-13 00:10:55 | 1,064 | 1.490419 | 1.406384 | 2.016973 | 0.084035 | 0.610589 | 0.526554 | 0.610589 | -79.665566 | 0.230539 | 0.254198 | 0.093705 | -75.3004 | 0.00947 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0021509476957675, 0.0266469533506293, 2.8573237827480242], [1.6772231655737435, 4.731354098396447, 2.901673227293443], [-0.0166630550397915, 0.0260714017105652, 5.76104680210887]], "pbc": [true, true, true], "a": 5.76... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0021509476957675, 0.02664695335062932, 2.8573237827480242], [1.6772231655737435, 4.731354098396447, 2.901673227293443], [-0.016663055039791493, 0.02607140171056525, 5.76104680210887]], "pbc": [true, true, true], "a": ... | 0.192814 | 0.254198 | [
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0.00... | 0 | 0 | 0.097262 | -0.013378 | 0.098886 | -0.016833 | mattergen | mattergen_base |
mtgn_609799_K1Rb1As1Au1 | K1 Rb1 As1 Au1 | K3 Rb3 As3 Au3 | R3m | 160 | 0.027958 | 2025-11-13 02:01:30 | 1,064 | 2.745155 | 3.008241 | 3.314574 | 0.263085 | 0.306333 | 0.569418 | 0.569418 | -11.322241 | 0.930257 | 0.833494 | 0.787718 | -11.540113 | 0.00606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.609794712394282, -0.0022989409896751, -0.0049051978095879], [-2.304012867509482, 3.8191345855746985, -1.1637289350389055], [0.0035184577011779, 0.2053963019832085, 9.655075393282873]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.623859203456715, -0.0023616701619838657, -0.004965586548434603], [-2.3110771502826197, 3.8308129813483016, -1.1673328479349265], [0.003035157452944717, 0.10631342442543212, 9.35872192354656]], "pbc": [true, true, true... | 0.85049 | 0.930257 | [
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mtgn_3676498_K1Sr1Al1F6 | K1 Sr1 Al1 F6 | K1 Sr1 Al1 F6 | P312 | 149 | 0.00423 | 2025-11-13 00:12:44 | 1,064 | 1.378042 | 1.402106 | 1.402034 | 0.024063 | 0.000071 | 0.023992 | 0.024063 | -48.840229 | 0.000399 | 0.000428 | 0.000428 | -49.495213 | 0.001844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4512759838072045, -0.0197474474653136, 0.0162635062378895], [0.0257764996330602, 5.079737270124073, -2.9145229388639446], [-0.0196223147853294, -0.0164909077181518, 5.856670975903962]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4512759838072045, -0.019747447465313577, 0.01626350623788954], [0.025776499633060238, 5.079737270124073, -2.9145229388639446], [-0.019622314785329404, -0.016490907718151808, 5.856670975903962]], "pbc": [true, true, tr... | 0.000418 | 0.000428 | [
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mtgn_574678_K2Sr2As2 | K2 Sr2 As2 | K2 Sr2 As2 | P6_3/mmc | 194 | 0.004772 | 2025-11-13 00:13:37 | 1,064 | 3.254207 | 3.254699 | 3.04316 | 0.000492 | 0.211539 | 0.211047 | 0.211539 | -19.281864 | 0.077238 | 0.077242 | 0.109656 | -19.544378 | 0.000917 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.623248460107777, -0.0076070569894417, 0.0041984073097346], [-2.8021045048591127, 4.876877427702712, 0.0002875925567617], [-0.0061903620111397, -0.0041929143320455, 6.805119759240916]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.623248460107777, -0.007607056989441656, 0.0041984073097346185], [-2.8021045048591127, 4.876877427702712, 0.00028759255676170687], [-0.006190362011139727, -0.004192914332045457, 6.805119759240916]], "pbc": [true, true,... | 0.088045 | 0.109656 | [
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0.0584... | 1 | 1 | 0.286312 | 0.386875 | 0.286309 | 0.386864 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_814394_K1Li1Be1F4 | K1 Li1 Be1 F4 | K2 Li2 Be2 F8 | I-4 | 82 | 0.002395 | 2025-11-13 05:30:37 | 1,064 | 1.355102 | 1.355102 | 1.35536 | 0 | 0.000258 | 0.000258 | 0.000258 | -35.652695 | 0.000332 | 0.000332 | 0.000332 | -35.9702 | 0.003256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.590539825504495, 0.0272895865619344, -2.435012956182355], [-2.9310866861703233, 4.269095393843933, -0.3316514099531349], [0.0095023365778931, -0.0269747540676739, 5.198823621012036]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.590539825504495, 0.027289586561934392, -2.435012956182355], [-2.9310866861703233, 4.269095393843933, -0.3316514099531349], [0.00950233657789306, -0.026974754067673943, 5.198823621012036]], "pbc": [true, true, true], "... | 0.000332 | 0.000332 | [
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-0.103... | 9 | 9 | 0.020904 | -0.010665 | 0.020795 | -0.010732 | mattergen | dft_band_gap |
mtgn_2869908_K1Na1Li1Ta1O4 | K1 Na1 Li1 Ta1 O4 | K2 Na2 Li2 Ta2 O8 | I-4 | 82 | null | 2025-11-13 04:00:14 | 1,064 | 1.811078 | 1.812844 | 1.813754 | 0.001766 | 0.00091 | 0.002676 | 0.002676 | -54.640874 | 0.002126 | 0.002124 | 0.00215 | -54.622147 | 0.000613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.872044238129965, -0.0045255824681484, -2.6066379850218353], [-3.12573704351209, 4.538181015214295, -0.3259122448542854], [-0.0024584560976535, 0.0134372884591736, 5.516402201425686]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.872044238129965, -0.004525582468148388, -2.6066379850218353], [-3.12573704351209, 4.538181015214295, -0.3259122448542854], [-0.0024584560976535106, 0.013437288459173554, 5.516402201425686]], "pbc": [true, true, true],... | 0.002133 | 0.00215 | [
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mtgn_728758_K1Rb1Ta2N4 | K1 Rb1 Ta2 N4 | K2 Rb2 Ta4 N8 | I-4 | 82 | null | 2025-11-13 03:06:11 | 1,064 | 2.509461 | 2.514219 | 2.518153 | 0.004758 | 0.003935 | 0.008693 | 0.008693 | -66.244605 | 0.013868 | 0.013961 | 0.013978 | -66.396652 | 0.001524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218437833503391, -0.0427341226596755, -3.1345348774357404], [-3.531456883954426, 4.961134465783094, 0.201631970118747], [-0.0312312224425365, 0.0200777974864784, 6.091312481254933]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218437833503391, -0.04273412265967553, -3.1345348774357404], [-3.531456883954426, 4.961134465783094, 0.20163197011874698], [-0.031231222442536503, 0.02007779748647843, 6.091312481254933]], "pbc": [true, true, true], "... | 0.013936 | 0.013978 | [
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0.0... | 6 | 6 | 0.200905 | 0.118023 | 0.198804 | 0.113758 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3173046_K2Rb2As2Pd2 | K2 Rb2 As2 Pd2 | K2 Rb2 As2 Pd2 | P2_1/m | 11 | -0.001016 | 2025-11-13 02:12:25 | 1,064 | 2.37517 | 2.146553 | 2.999815 | 0.228617 | 0.853263 | 0.624645 | 0.853263 | -26.721216 | 3.513222 | 0.65703 | 1.695138 | -26.902367 | 0.037706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.546942588179869, 0.0033333053631564, -0.0074427592257274], [-0.004214734557315, 6.374421233814914, -1.1170605210511735], [0.0132939487430448, 0.0897038187621054, 10.91301998232421]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.546942588179869, 0.003333305363156428, -0.007442759225727444], [-0.004214734557315015, 6.374421233814914, -1.1170605210511735], [0.01329394874304478, 0.08970381876210543, 10.91301998232421]], "pbc": [true, true, true]... | 1.95513 | 3.513222 | [
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-0.0395995... | 6 | 6 | 0.53637 | 0.426862 | 0.528725 | 0.45853 | mattergen | mattergen_base |
mtgn_3648356_K1Li1Cd2Sb2 | K1 Li1 Cd2 Sb2 | K1 Li1 Cd2 Sb2 | P-3m1 | 164 | 0.002165 | 2025-11-13 05:48:15 | 1,064 | 3.852051 | 3.851535 | 3.613721 | 0.000516 | 0.237815 | 0.23833 | 0.23833 | -14.906898 | 1.259563 | 1.263457 | 0.1363 | -15.318662 | 0.014339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.896611733214384, -0.0028605648444663, -0.0035696218144522], [-2.4445934701284493, 4.24258430265525, -0.0019323810184789], [0.0075474766785815, 0.0078259945387511, 8.61771362819128]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.896611733214384, -0.0028605648444662984, -0.0035696218144521674], [-2.4445934701284493, 4.24258430265525, -0.0019323810184789128], [0.007547476678581511, 0.007825994538751118, 8.61771362819128]], "pbc": [true, true, t... | 0.88644 | 1.263457 | [
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-0.036... | 1 | 1 | 0.815357 | 0.702583 | 0.846126 | 0.696049 | mattergen | mattergen_base |
mtgn_719348_K2Rb4O2 | K2 Rb4 O2 | K4 Rb8 O4 | C2 | 5 | -0.000083 | 2025-11-13 02:46:17 | 1,064 | 0.596811 | 0.711728 | 1.358049 | 0.114917 | 0.646321 | 0.761238 | 0.761238 | -21.772124 | 1.348919 | 1.168143 | 0.774788 | -21.975163 | 0.008253 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.346947038375754, 0.0101427012215518, 0.9677660532909611], [3.4340110118368137, 6.238069230039355, 1.9113288198075564], [-0.0186874563194025, -0.0117320820119747, 8.188496008748574]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.346947038375754, 0.01014270122155177, 0.9677660532909611], [3.4340110118368137, 6.238069230039355, 1.9113288198075564], [-0.018687456319402496, -0.011732082011974745, 8.188496008748574]], "pbc": [true, true, true], "a... | 1.097283 | 1.348919 | [
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-0.... | 6 | 6 | 0.384086 | 1.055436 | 0.389622 | 1.066143 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_1395929_K2Bi2S4 | K2 Bi2 S4 | K4 Bi4 S8 | Cm | 8 | 0.005913 | 2025-11-13 09:02:03 | 1,064 | 3.577673 | 3.20987 | 2.997887 | 0.367803 | 0.211983 | 0.579786 | 0.579786 | -32.32065 | 0.087445 | 0.091468 | 0.071617 | -32.4888 | 0.016533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1836181189364305, -0.0013829134725456, 0.0011947708347262], [2.0942739635632117, 7.023711135890892, -1.2728477081641223], [-0.0026584263566268, -0.0641166172407125, 7.840691548640817]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1836181189364305, -0.0013829134725456384, 0.0011947708347262004], [2.0942739635632117, 7.023711135890892, -1.2728477081641223], [-0.0026584263566268203, -0.06411661724071249, 7.840691548640817]], "pbc": [true, true, t... | 0.08351 | 0.091468 | [
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0.015... | 6 | 6 | 0.282203 | 0.067813 | 0.287561 | 0.068893 | mattergen | mattergen_base |
mtgn_662858_K1Hf1Cu2S4 | K1 Hf1 Cu2 S4 | K2 Hf2 Cu4 S8 | Cm | 8 | 0.005685 | 2025-11-13 06:44:55 | 1,064 | 2.36928 | 1.895915 | 2.41133 | 0.473365 | 0.515414 | 0.04205 | 0.515414 | -42.698587 | 0.772197 | 0.524971 | 0.139321 | -43.457027 | 0.011485 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6004437065899286, 0.0032592849054327, 0.9123109701439412], [1.5555196170077432, 6.716444439113982, 1.400936065751849], [0.0030505474039402, -0.0031715326822615, 7.523825556968585]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6004437065899286, 0.0032592849054326827, 0.9123109701439412], [1.5555196170077432, 6.716444439113982, 1.400936065751849], [0.0030505474039402374, -0.0031715326822615297, 7.523825556968585]], "pbc": [true, true, true],... | 0.47883 | 0.772197 | [
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0.0188322... | 6 | 6 | 0.111502 | 0.093655 | 0.113752 | 0.09705 | mattergen | mattergen_base |
mtgn_3456525_K1Rb4I5 | K1 Rb4 I5 | K2 Rb8 I10 | C2/m | 12 | 0.000078 | 2025-11-13 02:14:18 | 1,064 | 1.747 | 1.747343 | 1.747172 | 0.000343 | 0.000172 | 0.000172 | 0.000343 | -27.49796 | 0.002891 | 0.00289 | 0.00289 | -27.532669 | 0.002745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.244112770720765, 5.23596947369e-05, -0.0003987314799723], [-2.623527772209726, 7.569906875098965, -4.290814563107804], [-0.0001687669387058, 0.0034158623143386, 12.844570902318678]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.244112770720765, 5.235969473688057e-05, -0.00039873147997226624], [-2.623527772209726, 7.569906875098965, -4.290814563107804], [-0.00016876693870577678, 0.003415862314338557, 12.844570902318678]], "pbc": [true, true, ... | 0.00289 | 0.002891 | [
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mtgn_3542200_K1Na4Ce1O4 | K1 Na4 Ce1 O4 | K2 Na8 Ce2 O8 | C2/m | 12 | 0.001233 | 2025-11-13 04:18:22 | 1,064 | 1.843513 | 2.295088 | 2.541076 | 0.451575 | 0.245988 | 0.697563 | 0.697563 | -50.731711 | 0.186655 | 0.487781 | 1.153763 | -50.507542 | 0.008627 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.531034324278506, -0.0044993869955616, -0.8770066801696971], [-0.3870663059114948, 7.271784367186932, -1.6127686990187944], [-0.0102994845537874, -0.0698670818955383, 7.506443158633034]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.531034324278506, -0.004499386995561551, -0.8770066801696971], [-0.38706630591149477, 7.271784367186932, -1.6127686990187944], [-0.01029948455378745, -0.06986708189553832, 7.506443158633034]], "pbc": [true, true, true]... | 0.609399 | 1.153763 | [
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mtgn_3477280_K1Rb2Mg2Pb2 | K1 Rb2 Mg2 Pb2 | K2 Rb4 Mg4 Pb4 | I4/mmm | 139 | -0.001849 | 2025-11-13 02:57:02 | 1,064 | 4.103763 | 4.096861 | 3.466001 | 0.006902 | 0.63086 | 0.637762 | 0.637762 | -13.74636 | 2.012628 | 2.016995 | 2.262247 | -14.578291 | 0.002039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.195495942125403, -0.0059312957937428, -1.1593049331815068], [-0.2539003421438553, 5.189098321032115, -1.1592111923078356], [-0.2342071383011749, -0.2426999322286574, 11.239709448534885]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.195495942125403, -0.005931295793742812, -1.1593049331815068], [-0.25390034214385526, 5.189098321032115, -1.1592111923078356], [-0.23420713830117493, -0.24269993222865743, 11.239709448534885]], "pbc": [true, true, true... | 2.09729 | 2.262247 | [
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-0.... | 6 | 6 | 0.748747 | 1.464407 | 0.749582 | 1.469033 | mattergen | mattergen_base |
mtgn_793048_K1I1O2F2 | K1 I1 O2 F2 | K2 I2 O4 F4 | Cm | 8 | 0.004653 | 2025-11-13 06:21:03 | 1,064 | 1.672335 | 1.760116 | 1.759377 | 0.087781 | 0.000739 | 0.087042 | 0.087781 | -24.811029 | 0.002362 | 0.002812 | 0.002813 | -25.097704 | 0.012005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.84412455542051, -0.0134959928187644, -0.4610208715332576], [-0.6402837411605026, 5.6275873600071415, 0.1558945367094926], [0.0088634354319445, -0.0541349297026738, 5.666359783141515]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.84412455542051, -0.01349599281876438, -0.4610208715332576], [-0.6402837411605026, 5.6275873600071415, 0.15589453670949258], [0.008863435431944495, -0.05413492970267381, 5.666359783141515]], "pbc": [true, true, true], ... | 0.002663 | 0.002813 | [
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mtgn_3301051_K1Ga3Ge1 | K1 Ga3 Ge1 | K2 Ga6 Ge2 | I4mm | 107 | -0.000462 | 2025-11-13 07:35:57 | 1,064 | 2.364523 | 2.235324 | 3.60528 | 0.129199 | 1.369956 | 1.240757 | 1.369956 | -15.03011 | 3.740437 | 3.839241 | 1.475447 | -15.494709 | 0.00657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.317491431551901, -0.0058822545198937, -1.6555939624371832], [-0.6332306340135144, 4.2673582806242605, -1.6584213399385506], [-0.0671726021613314, -0.0719761836774917, 6.279832986791746]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.317491431551901, -0.005882254519893674, -1.6555939624371832], [-0.6332306340135144, 4.2673582806242605, -1.6584213399385506], [-0.06717260216133145, -0.07197618367749166, 6.279832986791746]], "pbc": [true, true, true]... | 3.018375 | 3.839241 | [
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mtgn_799885_K1Li2Sb1 | K1 Li2 Sb1 | K3 Li6 Sb3 | R-3m | 166 | 0.002706 | 2025-11-13 05:34:16 | 1,064 | 2.942943 | 2.938752 | 2.964748 | 0.004191 | 0.025996 | 0.021805 | 0.025996 | -11.244755 | 0.067195 | 0.067546 | 0.058588 | -11.306265 | 0.010649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417998318223802, -0.0011452943133052, 1.7723190295438362], [1.855936548671146, 4.009293311684656, 1.771591505550617], [0.0359069080959858, 0.0243428057947901, 6.303326707798174]], "pbc": [true, true, true], "a": 4.760... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417998318223802, -0.0011452943133052444, 1.7723190295438362], [1.855936548671146, 4.009293311684656, 1.771591505550617], [0.0359069080959858, 0.024342805794790107, 6.303326707798174]], "pbc": [true, true, true], "a": ... | 0.064443 | 0.067546 | [
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-0.02917... | 1 | 1 | 0.247066 | 0.261322 | 0.245115 | 0.25629 | mattergen | mattergen_base |
mtgn_1290470_K1Cl1O4 | K1 Cl1 O4 | K1 Cl1 O4 | P-43m | 215 | 0.014912 | 2025-11-13 07:53:25 | 1,064 | 1.559231 | 1.559103 | 1.558942 | 0.000128 | 0.00016 | 0.000289 | 0.000289 | -26.14048 | 0.000898 | 0.000898 | 0.000898 | -26.182903 | 0.000428 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.780403108140661, 0.0055397175395403, 0.0025546514250555], [-0.0003891057281317, 4.779584926825943, 0.0069406935234165], [0.0018631004368111, 0.0011906958533601, 4.7769949390436395]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.780403108140661, 0.005539717539540304, 0.0025546514250555106], [-0.00038910572813171795, 4.779584926825943, 0.006940693523416464], [0.0018631004368111282, 0.001190695853360135, 4.7769949390436395]], "pbc": [true, true... | 0.000898 | 0.000898 | [
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-0.194993... | 7 | 7 | 0.112155 | -0.018958 | 0.112089 | -0.018966 | mattergen | mattergen_base |
mtgn_1314784_K1In2F5 | K1 In2 F5 | K1 In2 F5 | P2/m | 10 | -0.001917 | 2025-11-13 06:13:40 | 1,064 | 1.683689 | 1.779927 | 1.874722 | 0.096238 | 0.094795 | 0.191033 | 0.191033 | -34.985902 | 0.002851 | 0.006349 | 0.009068 | -35.552364 | 0.002478 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3307100392991105, -0.0133433577125557, 0.0136269788081774], [0.0142040498626759, 5.678937111599771, 1.6153774409505222], [-0.0161064483725021, -0.0056933111615532, 5.788544982370226]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3307100392991105, -0.013343357712555657, 0.013626978808177372], [0.014204049862675944, 5.678937111599771, 1.6153774409505222], [-0.016106448372502104, -0.005693311161553211, 5.788544982370226]], "pbc": [true, true, tr... | 0.006089 | 0.009068 | [
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mtgn_663579_K1Ca1In1F6 | K1 Ca1 In1 F6 | K1 Ca1 In1 F6 | P312 | 149 | 0.001982 | 2025-11-13 08:28:39 | 1,064 | 1.415557 | 1.443538 | 1.443641 | 0.027981 | 0.000104 | 0.028085 | 0.028085 | -44.052109 | 0.000706 | 0.000762 | 0.000762 | -44.767441 | 0.003418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.500770798529931, 0.0017034899535218, -0.001445826106251], [-0.0043734437805453, 5.152360924017144, -2.975633759611927], [4.46970103702e-05, -0.0011249180150508, 5.950131933473787]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.500770798529931, 0.001703489953521835, -0.0014458261062509992], [-0.004373443780545305, 5.152360924017144, -2.975633759611927], [4.469701037017487e-05, -0.0011249180150508054, 5.950131933473787]], "pbc": [true, true, ... | 0.000743 | 0.000762 | [
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... | 0 | 0 | 0.185178 | -0.118333 | 0.183826 | -0.119014 | mattergen | mattergen_base |
mtgn_635940_K2Pt2Pb2 | K2 Pt2 Pb2 | K2 Pt2 Pb2 | P2_1/m | 11 | 0 | 2025-11-13 03:26:50 | 1,064 | 3.149656 | 3.327008 | 2.87463 | 0.177351 | 0.452378 | 0.275026 | 0.452378 | -23.025531 | 2.855089 | 3.91024 | 1.588552 | -23.427261 | 0.027604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.738063734121527, 0.0189756539741805, -0.0090912828001722], [-0.0210138979990193, 5.115110504641216, -0.3935528838105469], [0.016679737329917, 0.0306435958302931, 8.108925789566362]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.738063734121527, 0.018975653974180502, -0.009091282800172224], [-0.021013897999019256, 5.115110504641216, -0.39355288381054687], [0.01667973732991701, 0.03064359583029312, 8.108925789566362]], "pbc": [true, true, true... | 2.784627 | 3.91024 | [
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0.0004... | 6 | 6 | 1.231835 | 2.216177 | 1.215497 | 2.218371 | mattergen | mattergen_base |
mtgn_3531311_K1Be1V1O4 | K1 Be1 V1 O4 | K2 Be2 V2 O8 | I-4 | 82 | -0.00222 | 2025-11-13 09:24:23 | 1,064 | 2.007222 | 2.004854 | 2.002633 | 0.002368 | 0.002221 | 0.004589 | 0.004589 | -50.77911 | 0.006302 | 0.00626 | 0.006217 | -47.693066 | 0.020554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635743771174158, 0.010921419852005, -2.6734885642271404], [-1.5440814169268773, 4.37670409745053, -2.6621208741518068], [0.0116711493418915, 0.0030788431260503, 5.377200243792963]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635743771174158, 0.010921419852005024, -2.6734885642271404], [-1.5440814169268773, 4.37670409745053, -2.6621208741518068], [0.011671149341891472, 0.0030788431260503376, 5.377200243792963]], "pbc": [true, true, true], ... | 0.00626 | 0.006302 | [
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mtgn_632443_K1H6Ru1Pb1 | K1 H6 Ru1 Pb1 | K1 H6 Ru1 Pb1 | P312 | 149 | 0.006431 | 2025-11-13 06:46:39 | 1,064 | 1.851275 | 2.64726 | 2.64875 | 0.795985 | 0.00149 | 0.797475 | 0.797475 | -33.904666 | 0.051181 | 0.089923 | 0.09042 | -34.583565 | 0.058136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.12651724138334, 0.0108182329955485, -0.0079011153891328], [-0.0140481756192815, 4.341486140670302, -2.5116205357991226], [0.0105359502506899, 0.0070220991256455, 5.018315255860029]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.12651724138334, 0.010818232995548531, -0.00790111538913284], [-0.014048175619281515, 4.341486140670302, -2.5116205357991226], [0.010535950250689916, 0.0070220991256454805, 5.018315255860029]], "pbc": [true, true, true... | 0.077175 | 0.09042 | [
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mtgn_719774_K1Rb2N3 | K1 Rb2 N3 | K2 Rb4 N6 | Immm | 71 | 0.006151 | 2025-11-13 03:11:29 | 1,064 | 1.247982 | 1.498569 | 2.042709 | 0.250586 | 0.54414 | 0.794727 | 0.794727 | -28.020814 | 0.52665 | 1.509407 | 2.348034 | -28.364748 | 0.022957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1954699946245535, -0.0023475017330818, 1.533368887491409], [-0.6519015969797243, 8.501083918768558, 8.30967414390321], [-1.7190993277260027, 3.5839720529731456, 11.222215969454375]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.203380328737938, -0.0025188542844225355, 1.5359913701392904], [-0.6452916038880064, 8.501424155648563, 8.301487793779257], [-1.7146504657864705, 3.5745252387197004, 11.21995301148019]], "pbc": [true, true, true], "a":... | 1.461363 | 2.348034 | [
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-0.015... | 6 | 6 | 0.556217 | 0.719344 | 0.564772 | 0.711773 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3278474_K1Na2Nb1S4 | K1 Na2 Nb1 S4 | K2 Na4 Nb2 S8 | I-42m | 121 | 0.002279 | 2025-11-13 04:45:32 | 1,064 | 2.3175 | 2.307793 | 2.307663 | 0.009708 | 0.00013 | 0.009838 | 0.009838 | -39.700066 | 0.014412 | 0.014408 | 0.014387 | -39.358135 | 0.003374 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.112434007249871, 0.0603377675911385, -2.7348735725794207], [-3.56216046213762, 5.531053409317367, -1.2208805938820186], [0.0351425580075066, -0.0591483074318462, 6.690985056272228]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.112434007249871, 0.060337767591138465, -2.7348735725794207], [-3.56216046213762, 5.531053409317367, -1.2208805938820186], [0.03514255800750659, -0.05914830743184623, 6.690985056272228]], "pbc": [true, true, true], "a"... | 0.014402 | 0.014412 | [
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-0.008... | 6 | 6 | 0.069379 | 0.06761 | 0.072307 | 0.071586 | mattergen | mattergen_base |
mtgn_3063856_K2Na2Li2Sb2 | K2 Na2 Li2 Sb2 | K2 Na2 Li2 Sb2 | P2_1/m | 11 | -0.000346 | 2025-11-13 04:08:48 | 1,064 | 2.846692 | 2.93852 | 3.043952 | 0.091828 | 0.105432 | 0.19726 | 0.19726 | -20.371429 | 0.436753 | 0.992319 | 1.097061 | -20.970406 | 0.038656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878080550758656, -0.0128061977778079, 0.0065907792872227], [0.0186211993816218, 7.42193773146966, -2.7301665604808605], [-0.0125607004280955, -0.1285354107845668, 7.814563025196806]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878080550758656, -0.012806197777807884, 0.006590779287222711], [0.01862119938162177, 7.42193773146966, -2.7301665604808605], [-0.012560700428095489, -0.12853541078456684, 7.814563025196806]], "pbc": [true, true, true]... | 0.842044 | 1.097061 | [
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mtgn_3443618_K1Mg1Ir1Br6 | K1 Mg1 Ir1 Br6 | K1 Mg1 Ir1 Br6 | P312 | 149 | null | 2025-11-13 05:01:21 | 1,064 | 2.14988 | 2.150136 | 2.035277 | 0.000256 | 0.114859 | 0.114603 | 0.114859 | -30.252898 | 0.013605 | 0.013604 | 0.00737 | -30.367456 | 0.004124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.727381019761985, 0.0002325482164929, -0.0029464890947206], [-3.3642672211617124, 5.826092396466973, -0.0041057660187237], [0.0042557060428484, 0.0073512796350156, 7.631278133528392]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.727381019761985, 0.00023254821649294123, -0.002946489094720554], [-3.3642672211617124, 5.826092396466973, -0.004105766018723721], [0.004255706042848386, 0.007351279635015637, 7.631278133528392]], "pbc": [true, true, t... | 0.011526 | 0.013605 | [
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0.03... | 6 | 6 | 0.139702 | 0.05269 | 0.139501 | 0.054883 | mattergen | mattergen_base |
mtgn_981909_K2I2 | K2 I2 | K6 I6 | R3m | 160 | 0.002443 | 2025-11-13 06:25:27 | 1,064 | 1.771386 | 1.769918 | 1.798224 | 0.001468 | 0.028306 | 0.026838 | 0.028306 | -11.021994 | 0.003077 | 0.003051 | 0.003281 | -11.171469 | 0.003477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.715872698234741, 0.0007043940478058, 1.3238362343282704], [2.170248954584756, 4.186310913334286, 1.3255053851421594], [-0.1079474904896318, -0.0683769561216759, 9.436450435782506]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.715872698234741, 0.000704394047805757, 1.3238362343282704], [2.170248954584756, 4.186310913334286, 1.3255053851421594], [-0.10794749048963179, -0.06837695612167595, 9.436450435782506]], "pbc": [true, true, true], "a":... | 0.003136 | 0.003281 | [
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0.0134573... | 1 | 1 | 0.210734 | 0.076867 | 0.211515 | 0.077074 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_793267_K2Ga2Te4 | K2 Ga2 Te4 | K4 Ga4 Te8 | C2/c | 15 | 0.001173 | 2025-11-13 07:21:07 | 1,064 | 2.757848 | 2.968363 | 2.824062 | 0.210515 | 0.144301 | 0.066214 | 0.210515 | -25.968037 | 0.037747 | 0.040965 | 0.03502 | -26.31867 | 0.010459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.449999176033012, -0.545514336774285, 3.527519145259265], [0.6160141109732917, 5.600042615240912, 3.8762990786722917], [0.2895024029791848, -0.1480435589851453, 8.464157197285283]], "pbc": [true, true, true], "a": 7.37... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.449426435170975, -0.5953043709303432, 3.5559667685448724], [0.5857995842749891, 5.571500604527556, 3.8792490166390374], [0.3078931611771551, -0.16950391401709872, 8.497512971689396]], "pbc": [true, true, true], "a": 7... | 0.037911 | 0.040965 | [
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0.0197... | 1 | 1 | 0.28165 | 0.12519 | 0.279827 | 0.124469 | mattergen | mattergen_base |
mtgn_760949_K2I2O6 | K2 I2 O6 | K4 I4 O12 | Cc | 9 | 0.00375 | 2025-11-13 06:18:00 | 1,064 | 1.920369 | 1.91181 | 1.863119 | 0.008559 | 0.04869 | 0.05725 | 0.05725 | -44.02226 | 0.00401 | 0.003949 | 0.003542 | -44.202576 | 0.017522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.413099579787966, -0.0205526394655389, -2.017912540630212], [-0.8531929420174464, 5.342529542278847, -2.059304907747626], [0.0386268618051868, 0.0739153501345724, 6.913759173450386]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.413099579787966, -0.02055263946553892, -2.017912540630212], [-0.8531929420174464, 5.342529542278847, -2.059304907747626], [0.038626861805186825, 0.07391535013457236, 6.913759173450386]], "pbc": [true, true, true], "a"... | 0.003834 | 0.00401 | [
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-0.09657... | 7 | 7 | 0.169968 | -0.034064 | 0.17094 | -0.034857 | mattergen | mattergen_base |
mtgn_815975_K1Li1Be1H4 | K1 Li1 Be1 H4 | K4 Li4 Be4 H16 | F-43m | 216 | 0.008759 | 2025-11-13 05:28:42 | 1,064 | 1.626501 | 1.626777 | 1.626408 | 0.000277 | 0.000369 | 0.000092 | 0.000369 | -22.080512 | 0.002029 | 0.002059 | 0.002029 | -21.851429 | 0.003549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.480299835397439, 0.0019003762494496, 2.5704292506342235], [1.4978551998377974, 4.224883697704994, 2.5691858648031194], [0.0084015128936682, 0.006961719504493, 5.167001065222746]], "pbc": [true, true, true], "a": 5.165... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.480299835397439, 0.0019003762494495863, 2.5704292506342235], [1.4978551998377974, 4.224883697704994, 2.5691858648031194], [0.008401512893668233, 0.006961719504493048, 5.167001065222746]], "pbc": [true, true, true], "a... | 0.002039 | 0.002059 | [
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-0.056441... | 6 | 6 | 0.261992 | 0.546673 | 0.263713 | 0.548012 | mattergen | dft_band_gap |
mtgn_654483_K1Cd2I1O6 | K1 Cd2 I1 O6 | K2 Cd4 I2 O12 | C2 | 5 | -0.002574 | 2025-11-13 08:23:02 | 1,064 | 1.940704 | 1.936241 | 1.82157 | 0.004463 | 0.114671 | 0.119134 | 0.119134 | -42.941599 | 0.005642 | 0.005552 | 0.004337 | -43.347603 | 0.001858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.63715025525097, -0.0047175099228365, -0.8632883597540554], [-2.954110483280883, 4.799516829056623, -0.8751295410179587], [-0.0007714788381383, 0.0024975877766943, 6.784824961391735]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.63715025525097, -0.004717509922836465, -0.8632883597540554], [-2.954110483280883, 4.799516829056623, -0.8751295410179587], [-0.0007714788381382793, 0.002497587776694257, 6.784824961391735]], "pbc": [true, true, true],... | 0.005177 | 0.005642 | [
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mtgn_3427300_K1Na2Tl1Te2 | K1 Na2 Tl1 Te2 | K1 Na2 Tl1 Te2 | P-3m1 | 164 | 0.000744 | 2025-11-13 04:23:38 | 1,064 | 3.152305 | 3.152765 | 2.889684 | 0.000461 | 0.263082 | 0.262621 | 0.263082 | -16.992292 | 0.046109 | 0.04615 | 0.042081 | -17.163448 | 0.008359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.399589410772405, 0.0059363841817344, -0.0029232251618734], [-2.706367791003675, 4.678549322555742, -0.0079388846439279], [0.0007480158067342, 0.0175599365078132, 7.805176694907313]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.399589410772405, 0.005936384181734379, -0.00292322516187343], [-2.706367791003675, 4.678549322555742, -0.00793888464392785], [0.0007480158067341815, 0.017559936507813238, 7.805176694907313]], "pbc": [true, true, true]... | 0.04478 | 0.04615 | [
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0.0011568... | 1 | 1 | 0.393959 | 0.173447 | 0.387572 | 0.168734 | mattergen | mattergen_base |
mtgn_795874_K2Ge2Br6 | K2 Ge2 Br6 | K2 Ge2 Br6 | P2_1 | 4 | -0.000206 | 2025-11-13 07:25:11 | 1,064 | 2.038048 | 2.073002 | 2.176835 | 0.034955 | 0.103832 | 0.138787 | 0.138787 | -31.667064 | 0.006182 | 0.006247 | 0.010428 | -31.924398 | 0.013445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7085600333890465, 0.0058463520617819, -0.0118371373567349], [-2.2623560230004416, 6.860413626398091, -0.0342803786974547], [0.0235683996767592, 0.0318111202639079, 11.009522621359084]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7085600333890465, 0.005846352061781939, -0.01183713735673487], [-2.2623560230004416, 6.860413626398091, -0.034280378697454664], [0.02356839967675918, 0.03181112026390788, 11.009522621359084]], "pbc": [true, true, true... | 0.007619 | 0.010428 | [
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0.0046050961... | 6 | 6 | 0.10348 | 0.11416 | 0.103872 | 0.113972 | mattergen | mattergen_base |
mtgn_3612825_K1Rb1Ag2Te2 | K1 Rb1 Ag2 Te2 | K2 Rb2 Ag4 Te4 | Imm2 | 44 | null | 2025-11-13 03:23:17 | 1,064 | 2.473801 | 2.31832 | 2.279747 | 0.155481 | 0.038573 | 0.194054 | 0.194054 | -17.607849 | 0.988681 | 0.672836 | 0.518698 | -17.952339 | 0.001824 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5527061151007295, -0.0033851989501504, 1.6379984467325976], [1.80395135478215, 6.485589600638839, 2.143379209895968], [0.0297252217100827, -0.0880659093600986, 7.064426729467268]], "pbc": [true, true, true], "a": 4.83... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5527061151007295, -0.0033851989501503996, 1.6379984467325976], [1.80395135478215, 6.485589600638839, 2.143379209895968], [0.02972522171008268, -0.08806590936009864, 7.064426729467268]], "pbc": [true, true, true], "a":... | 0.726738 | 0.988681 | [
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0.0138... | 6 | 6 | 0.425619 | 0.291523 | 0.42555 | 0.291513 | mattergen | mattergen_base |
mtgn_1283122_K2P6 | K2 P6 | K2 P6 | P1 | 1 | 0.001408 | 2025-11-13 03:52:09 | 1,064 | 3.364347 | 2.425675 | 2.740848 | 0.938671 | 0.315173 | 0.623499 | 0.938671 | -36.909802 | 0.093956 | 0.017315 | 0.025412 | -36.908081 | 0.010195 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5571293536151565, 0.0165139643136191, 0.6933806634829772], [2.217809550861579, 5.8856448776078105, 2.6980173072883185], [0.0117808226457777, 0.0003744884802829, 8.440505378993077]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5571293536151565, 0.016513964313619126, 0.6933806634829772], [2.217809550861579, 5.8856448776078105, 2.6980173072883185], [0.011780822645777672, 0.00037448848028290424, 8.440505378993077]], "pbc": [true, true, true], ... | 0.045561 | 0.093956 | [
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0.04240770548... | 6 | 6 | 0.258718 | 0.264579 | 0.257871 | 0.268513 | mattergen | mattergen_base |
mtgn_3327063_K1In3O5 | K1 In3 O5 | K1 In3 O5 | P1 | 1 | 0.008052 | 2025-11-13 06:10:49 | 1,064 | 2.37265 | 2.436073 | 2.42913 | 0.063423 | 0.006942 | 0.05648 | 0.063423 | -47.115817 | 0.051651 | 0.113359 | 0.166356 | -47.655632 | 0.017813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.246430549200371, -0.0169880198394242, 0.3553541094254993], [-0.3197230120003337, 5.834019185954976, -0.4197811743210979], [-0.0130272181077999, -0.0123585734332131, 7.031186600999207]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.246430549200371, -0.016988019839424183, 0.3553541094254993], [-0.31972301200033365, 5.834019185954976, -0.4197811743210979], [-0.01302721810779985, -0.01235857343321308, 7.031186600999207]], "pbc": [true, true, true],... | 0.110455 | 0.166356 | [
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-0.22492998780321122,
0.012670806875710301,
-0.0... | 0 | 0 | 0.080905 | 0.063532 | 0.079516 | 0.06339 | mattergen | mattergen_base |
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