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values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3683344_Ca1Al3Hg1 | Ca1 Al3 Hg1 | Ca2 Al6 Hg2 | I4mm | 107 | -0.002162 | 2025-12-11 02:10:40 | 1,064 | 4.23977 | 4.425429 | 6.985274 | 0.18566 | 2.559845 | 2.745504 | 2.745504 | -14.661118 | 3.08288 | 3.074301 | 3.229265 | -14.730103 | 0.008941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.987472952921377, 0.0019771568883487, -1.3557894175323195], [-0.4589889152984279, 3.96048073904364, -1.356328456796061], [0.0212885808784614, 0.0233422739282446, 6.607708721387944]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.077849248750364, 4.9244160240085915e-05, -1.3860611181725215], [-0.47121606595054555, 4.050618890609476, -1.3862145601819416], [-0.030362520417633307, -0.03401512935899759, 6.601994495017529]], "pbc": [true, true, tru... | 3.128815 | 3.229265 | [
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0.097080114... | [
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0.1046327447... | 6 | 6 | 0.161841 | 0.913057 | 0.160068 | 0.948496 | mattergen | mattergen_base |
mtgn_3236062_Sr1Al2Cu1Si1 | Sr1 Al2 Cu1 Si1 | Sr2 Al4 Cu2 Si2 | I4mm | 107 | 0.000014 | 2025-12-11 03:46:03 | 1,064 | 3.442651 | 3.568184 | 5.124499 | 0.125534 | 1.556315 | 1.681848 | 1.681848 | -20.082004 | 2.099748 | 2.051716 | 1.669578 | -20.485119 | 0.016447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8787953396117207, -0.0012621193546374, -1.3986041072997908], [-0.5045357852707782, 3.8491477416436, -1.4001102852555667], [0.0463700302155499, 0.0513553005828819, 6.20477488915224]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.010709661476789, -0.0008946540018460495, -1.4463871321630697], [-0.5208713298280655, 3.976778531759489, -1.446787024798959], [-0.05907571112240211, -0.06702638333219282, 6.120330075872588]], "pbc": [true, true, true],... | 1.940347 | 2.099748 | [
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0.02992321... | 6 | 6 | 0.186405 | 0.653779 | 0.19306 | 0.643859 | mattergen | mattergen_base |
mtgn_3593174_Li1Ca1Ga2Ge1 | Li1 Ca1 Ga2 Ge1 | Li2 Ca2 Ga4 Ge2 | Imm2 | 44 | -0.002506 | 2025-12-11 01:41:56 | 1,064 | 4.484913 | 3.454792 | 4.565549 | 1.030121 | 1.110757 | 0.080636 | 1.110757 | -16.38932 | 1.35744 | 1.660086 | 2.11727 | -16.785448 | 0.01022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.037674784381618, -0.0017772753714972, -1.4411910062838478], [-0.4771511789146628, 3.8084261238142565, -1.3460921244855888], [-0.0257538602723134, 0.0472006492452774, 6.303975619091295]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.999394056141189, -0.002127046173624283, -1.4271340857249746], [-0.49734206212462245, 3.969819864991253, -1.4014456436538234], [0.005042456218090125, -0.029929938631824447, 6.328013220119181]], "pbc": [true, true, true... | 1.711599 | 2.11727 | [
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0.0236837... | 6 | 6 | 0.413449 | 1.240667 | 0.397276 | 1.192257 | mattergen | mattergen_base |
mtgn_3551723_Hf2Ti2P2 | Hf2 Ti2 P2 | Hf2 Ti2 P2 | P4/nmm | 129 | -0.000003 | 2025-12-11 03:49:26 | 1,064 | 5.034231 | 5.007564 | 4.867304 | 0.026667 | 0.140259 | 0.166926 | 0.166926 | -52.923506 | 2.640185 | 2.660675 | 2.960211 | -53.24984 | 0.008258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.602512655561998, 0.0053052179399749, -0.0073770990085942], [-0.0049227997243186, 3.6025407058330425, -0.0064480832450491], [0.0120986942204336, 0.0130151007869553, 7.164382263012864]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.673747540137548, 0.005210831465817934, -0.0068647678479852895], [-0.005220357121738792, 3.6735376255101175, -0.006602005041724034], [0.013427375684235823, 0.013006078763715142, 7.18752559318774]], "pbc": [true, true, ... | 2.753691 | 2.960211 | [
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0.08656736... | [
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0.0982035893... | 6 | 6 | 0.283248 | 2.403374 | 0.290303 | 2.37574 | mattergen | mattergen_base |
mtgn_1060722_Cr1Te4As1 | Cr1 Te4 As1 | Cr1 Te4 As1 | P2/m | 10 | 0.001037 | 2025-12-11 02:05:10 | 1,064 | 4.209577 | 5.132894 | 4.569103 | 0.923317 | 0.563791 | 0.359526 | 0.923317 | -26.51297 | 4.003704 | 2.567431 | 3.721748 | -27.42741 | 0.025628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5958985646855903, -0.0041289386628217, 1.45564904525e-05], [0.0068960887542845, 5.858683903411839, -0.3799012730076565], [0.0012239039030053, -0.1257728360421268, 7.233743296032903]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9243029597378327, -0.005126545203971018, -0.0007733467755398026], [0.006585934707353936, 6.370352617122101, -0.18502976534776538], [-8.332420273600523e-05, 0.07275788520152056, 6.925659120573544]], "pbc": [true, true,... | 3.430961 | 4.003704 | [
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0.05540... | 6 | 6 | 2.22527 | 0.931458 | 1.994878 | 1.229344 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_668780_Ce1Mg1Ge2Rh1 | Ce1 Mg1 Ge2 Rh1 | Ce2 Mg2 Ge4 Rh2 | I-4m2 | 119 | 0.003626 | 2025-12-11 01:57:13 | 1,064 | 4.220524 | 4.205922 | 3.537596 | 0.014602 | 0.668326 | 0.682928 | 0.682928 | -27.0292 | 4.084718 | 4.081994 | 3.951327 | -27.423067 | 0.000371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.857924978102146, -0.0014458974030692, -1.3322850379737408], [-0.4584802681404057, 3.830634741997341, -1.335456185246319], [0.0160826079304236, 0.0218953538865341, 6.303224337507662]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8775372813687996, -0.0020342996282423503, -1.3388731906644487], [-0.4614258515228067, 3.850808691694269, -1.342170298973548], [0.05106559692892234, 0.06122047521552045, 6.435401584898648]], "pbc": [true, true, true], ... | 4.039347 | 4.084718 | [
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0.054535790... | 6 | 6 | 0.62026 | 0.814214 | 0.558638 | 0.761543 | mattergen | mattergen_base |
mtgn_1390752_Na2H2O2 | Na2 H2 O2 | Na4 H4 O4 | Cmcm | 63 | 0.00068 | 2025-12-11 01:33:24 | 1,064 | 1.519443 | 1.466255 | 1.464855 | 0.053189 | 0.001399 | 0.054588 | 0.054588 | -27.309642 | 0.002896 | 0.001807 | 0.001195 | -27.268911 | 0.045292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.011407046482451, 0.0117297333699376, -0.016244177708808], [-0.0185252970541254, 3.9154561560318766, -1.956175774850164], [0.0118871973262806, -0.0390031723622222, 4.884547412970242]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.173235684729619, 0.011225009285464637, -0.017698559454894642], [-0.01937834673201128, 3.98756170576215, -1.9847817366928626], [0.011674543488210329, 0.08866775373912404, 5.213096392438909]], "pbc": [true, true, true],... | 0.001966 | 0.002896 | [
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-0.0... | 6 | 6 | 0.184081 | 0.720313 | 0.202766 | 0.557 | mattergen | mattergen_base |
mtgn_1284079_Na2Ge4 | Na2 Ge4 | Na1 Ge2 | P-3m1 | 164 | 0.000014 | 2025-12-11 02:21:53 | 1,064 | 3.913454 | 3.915432 | 3.521572 | 0.001978 | 0.39386 | 0.391882 | 0.39386 | -20.791083 | 1.787155 | 1.792765 | 0.653813 | -21.291256 | 0.003347 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.075770864096799, -0.0037340047870166, -0.0033153054374767], [-2.036169576674864, 3.531276388972625, 0.0040008270348112], [-0.0035910466141652, -0.0050742621614675, 9.699723769664425]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.043684462205141, -0.0030209517555413244, -0.003804355192686672], [-2.01954800817531, 3.503495603477351, 0.003954681302891516], [-0.0043072630165580965, -0.0060372920998935445, 10.059681355931998]], "pbc": [true, true,... | 1.411244 | 1.792765 | [
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0.0384... | 6 | 6 | 0.516165 | 1.51411 | 0.505358 | 1.542552 | mattergen | mattergen_base |
mtgn_3474920_Mg1P2Os1Ru1 | Mg1 P2 Os1 Ru1 | Mg2 P4 Os2 Ru2 | I-4m2 | 119 | null | 2025-12-11 04:10:10 | 1,064 | 4.743372 | 4.539523 | 3.193289 | 0.203849 | 1.346234 | 1.550083 | 1.550083 | -35.411823 | 0.939669 | 0.891217 | 1.573879 | -35.482327 | 0.004951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7702564690198677, -0.0030726232488013, -1.5781666060863047], [-0.663486088489374, 3.70942544548825, -1.582685847061674], [-0.0028311388843117, 0.0019176704783758, 5.302974257093477]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.791773298342609, 2.0230981652855894e-05, -1.5847061926838073], [-0.6643915572665103, 3.7303846752959835, -1.5896714040940367], [0.01409001930754935, 0.021595861424205495, 5.3654039767241]], "pbc": [true, true, true], ... | 1.134922 | 1.573879 | [
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0.048328364758... | 6 | 6 | 0.083053 | 0.156215 | 0.071154 | 0.165687 | mattergen | mattergen_base |
mtgn_3360810_Ti2Rh1N2 | Ti2 Rh1 N2 | Ti4 Rh2 N4 | I4/mmm | 139 | 0.011618 | 2025-12-11 06:54:19 | 1,064 | 5.350851 | 5.335789 | 5.055505 | 0.015062 | 0.280284 | 0.295347 | 0.295347 | -45.981564 | 1.865479 | 1.877004 | 1.288111 | -46.384083 | 0.00637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.871115987388775, -0.002322732370213, -0.6796030774117127], [-0.1565080967161295, 2.866944540304064, -0.6791387976133098], [-0.0216452326018984, -0.023479807112041, 6.36383761294297]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.884505923007609, -0.0026542080392977113, -0.6800374297351793], [-0.15757254383922337, 2.8803342918850454, -0.6796335721174209], [0.010445253038764065, 0.010220489199790878, 6.504015329350664]], "pbc": [true, true, tru... | 1.676865 | 1.877004 | [
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0.037539680... | 6 | 6 | 0.807693 | 1.042572 | 0.881106 | 0.964575 | mattergen | mattergen_base |
mtgn_815821_Li1Be1F3 | Li1 Be1 F3 | Li2 Be2 F6 | Amm2 | 38 | 0.005834 | 2025-12-11 07:20:23 | 1,064 | 1.35547 | 1.347553 | 1.346031 | 0.007917 | 0.001522 | 0.009439 | 0.009439 | -26.768906 | 0.000295 | 0.000297 | 0.000297 | -27.008095 | 0.004698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7549489435673817, 0.0002504485906921, -0.0007958299060931], [0.0003710027610304, 4.352197695088552, -1.92516881061977], [0.0003705040002164, 0.0245036127597556, 4.757839144198509]], "pbc": [true, true, true], "a": 2.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.773405254868823, 4.0835655663871217e-05, -0.0006529314378974585], [-7.225881711340996e-05, 4.39042706535292, -1.9755809951513006], [0.0006336949546553172, -0.002747493382727212, 4.820314610067569]], "pbc": [true, true... | 0.000296 | 0.000297 | [
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mtgn_3233256_Ba1Cd3Ge1 | Ba1 Cd3 Ge1 | Ba2 Cd6 Ge2 | I4mm | 107 | -0.001731 | 2025-12-11 06:08:10 | 1,064 | 4.069801 | 4.076965 | 4.617539 | 0.007165 | 0.540574 | 0.547739 | 0.547739 | -10.341594 | 1.572952 | 1.633813 | 1.434249 | -10.869033 | 0.004814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.405537606813441, -0.0014668998796437, -1.574971937603347], [-0.5631740963340651, 4.367188529965893, -1.5816263271107398], [-0.0488419792048212, -0.0449496233566804, 6.913023886239286]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473709611650852, 0.003352583561476773, -1.5856573065195874], [-0.5673195842751021, 4.436436099353939, -1.5930021066200433], [-0.04111456484902071, -0.037001549432841896, 6.983710717319878]], "pbc": [true, true, true],... | 1.547005 | 1.633813 | [
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mtgn_1393745_Li2Ni2B2 | Li2 Ni2 B2 | Li4 Ni4 B4 | C2/m | 12 | -0.000052 | 2025-12-11 05:50:48 | 1,064 | 3.651146 | 3.434089 | 2.663614 | 0.217057 | 0.770475 | 0.987532 | 0.987532 | -29.822516 | 0.682032 | 0.713421 | 0.621805 | -30.465614 | 0.022867 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.856941958973801, -0.059030295447388, -0.3614521802653025], [-0.8329094676448265, 3.764851075458088, -0.3782127880579114], [-0.1003115124727635, -0.1060355389166964, 4.371747437819699]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.873827489091388, -0.06677305945976593, -0.41391501895745997], [-0.8436892400750585, 3.7796759234936457, -0.43101309708877117], [-0.15202519402397935, -0.16933619929009133, 4.464921812603564]], "pbc": [true, true, true... | 0.672419 | 0.713421 | [
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mtgn_3139655_Sr2As2H2 | Sr2 As2 H2 | Sr2 As2 H2 | Pmn2_1 | 31 | 0.001955 | 2025-12-11 01:25:44 | 1,064 | 3.261923 | 3.36919 | 3.122165 | 0.107267 | 0.247025 | 0.139758 | 0.247025 | -23.568706 | 0.087418 | 0.185044 | 0.092276 | -23.675108 | 0.024686 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.849378743990836, -0.0004230422691459, -0.0025794345581214], [0.0005502506860815, 4.2630015679718545, 0.0118400055292584], [0.0033342178651909, -0.0168109874472519, 6.421363761629035]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.783325536399575, -0.00041189889989111313, -0.0031084523763582083], [0.0005728514929627165, 4.398543767071677, 0.015665707392136147], [0.0026194312319714886, -0.011812039874645765, 6.496974009441856]], "pbc": [true, tr... | 0.121579 | 0.185044 | [
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0.05322... | 6 | 6 | 0.274258 | 0.183193 | 0.273223 | 0.187711 | mattergen | mattergen_base |
mtgn_3283499_Ba2Pt1I1 | Ba2 Pt1 I1 | Ba2 Pt1 I1 | P-3m1 | 164 | 0.003537 | 2025-12-10 23:52:45 | 1,064 | 2.467056 | 2.467124 | 2.685778 | 0.000068 | 0.218654 | 0.218722 | 0.218722 | -15.846776 | 0.782025 | 0.781538 | 0.873043 | -15.872847 | 0.004405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527296609073143, 0.000453346814692, -0.0002338981424274], [-2.262390888471355, 3.921495937623101, 0.0003926116336834], [-0.0010135802864332, 0.000402876328184, 8.736880138098357]], "pbc": [true, true, true], "a": 4.52... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.575622071704126, -0.000339831853825661, -0.0004364841725502067], [-2.2872314209907274, 3.9630730804868244, 0.0008503277783006899], [-0.001405667488142401, 0.0011876270323671176, 8.902926574323295]], "pbc": [true, true... | 0.812202 | 0.873043 | [
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0.015144... | 6 | 6 | 0.372093 | 2.036008 | 0.363374 | 2.068177 | mattergen | mattergen_base |
mtgn_3317888_Mg1Fe1F4 | null | null | null | null | 0.002651 | 2025-12-11 02:21:50 | 1,064 | 2.432942 | 1.521141 | 1.52071 | 0.911801 | 0.000431 | 0.912232 | 0.912232 | -31.701743 | 0.702359 | 0.066858 | 0.066778 | -32.689503 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1941297469832604, 0.0038247264832111027, -0.0008993954372395572], [-0.004569762961342928, 4.780664195437596, 0.0368361806686685], [0.0019234836814050222, 0.012864136321945633, 4.777379397670995]], "pbc": [true, true, ... | 0.278665 | 0.702359 | [
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mtgn_862985_Ce2Cd1Ni2 | Ce2 Cd1 Ni2 | Ce4 Cd2 Ni4 | Cmmm | 65 | 0.002185 | 2025-12-10 23:55:57 | 1,064 | 4.201505 | 4.461015 | 3.964529 | 0.259511 | 0.496486 | 0.236975 | 0.496486 | -25.283559 | 3.543112 | 4.201185 | 4.349735 | -26.059925 | 0.004796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5257120502730657, -0.00132756037425, 0.0009982280926204], [0.0017076927272055, 3.862501561825111, -1.0384953473739864], [-0.0019601823149037, -0.0630076615150563, 7.483758096787553]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.662580187354277, -0.001318152254954733, 0.0009342406181343625], [0.001780341629940595, 3.814639032838997, -1.0240214999372186], [-0.0021850034790144067, -0.0012680331374110092, 7.606131994330153]], "pbc": [true, true,... | 4.031344 | 4.349735 | [
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0.0... | 6 | 6 | 0.55776 | 2.305974 | 0.547446 | 2.133284 | mattergen | mattergen_base |
mtgn_2923973_Ca2Cd1In3 | Ca2 Cd1 In3 | Ca2 Cd1 In3 | P3m1 | 156 | -0.000467 | 2025-12-11 02:39:43 | 1,064 | 6.61698 | 6.612725 | 4.889326 | 0.004254 | 1.7234 | 1.727654 | 1.727654 | -14.72519 | 3.780161 | 3.778563 | 0.999003 | -15.631958 | 0.006529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.903124229332582, -0.0027318723557061, -0.0001944844159483], [-2.4499148044624475, 4.246700633157126, 1.75015257624e-05], [-0.0015536639074955, 0.0002110464132356, 7.703323841418879]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9574096681640505, -0.002515902017769254, 0.0005807649572522921], [-2.476825965109495, 4.2936998019149115, -0.0003993816957576332], [-0.0003440500979450603, 0.00015962378298215314, 7.76253277188913]], "pbc": [true, tru... | 2.852576 | 3.780161 | [
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mtgn_3656121_Sr1Ca1Bi1H2 | Sr1 Ca1 Bi1 H2 | Sr2 Ca2 Bi2 H4 | I4mm | 107 | 0.001422 | 2025-12-11 03:51:44 | 1,064 | 2.448354 | 2.462873 | 3.199935 | 0.014519 | 0.737062 | 0.75158 | 0.75158 | -17.563562 | 0.051361 | 0.049414 | 0.075377 | -17.682373 | 0.007296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7911594611898796, -0.0002582014689476, -1.0478970722948258], [-0.290044114324747, 3.7850364991340015, -1.049305556618483], [0.0026977338853931, 8.790474441e-06, 7.381228327441732]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.868413459347488, -0.00022444379760150302, -1.0703830234976421], [-0.29572967879366036, 3.8597424880812055, -1.0711499192469045], [-0.05598145047695477, -0.06208180207969276, 7.327115083351138]], "pbc": [true, true, tr... | 0.058717 | 0.075377 | [
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mtgn_1284200_K2Ni2Ge2 | K2 Ni2 Ge2 | K2 Ni2 Ge2 | P4/nmm | 129 | 0.003064 | 2025-12-11 05:26:39 | 1,064 | 3.465922 | 3.464496 | 2.678645 | 0.001426 | 0.785851 | 0.787277 | 0.787277 | -22.978714 | 1.575252 | 1.573129 | 1.94729 | -24.042597 | 0.015118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9946686930596407, 0.0005454833983754, 0.0007840573216738], [-0.0003700897680255, 3.9941952257693814, -0.0016980980988483], [-0.002310355999038, 0.0041049788566923, 10.2192202336813]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.06105466363797, 0.0004651193957310886, 0.00021292115915341276], [-0.0004655700757588757, 4.06126781738205, -0.0015012583606437738], [-0.0037655134041938193, 0.00461555074899993, 10.091079069148694]], "pbc": [true, tru... | 1.698557 | 1.94729 | [
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0.006764... | 6 | 6 | 0.794756 | 1.036391 | 0.741889 | 1.028878 | mattergen | mattergen_base |
mtgn_591174_Ca1Al2Ge1Au1 | Ca1 Al2 Ge1 Au1 | Ca2 Al4 Ge2 Au2 | I4mm | 107 | 0 | 2025-12-11 01:58:16 | 1,064 | 3.719336 | 3.825514 | 7.152926 | 0.106179 | 3.327412 | 3.43359 | 3.43359 | -19.912763 | 1.972247 | 1.905665 | 2.275621 | -20.134611 | 0.011304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9411939871751804, 0.0040175667271261, -1.34470203206749], [-0.4533965155717915, 3.9159757134032187, -1.3432737429038801], [-0.0327901927445088, -0.0394361141327721, 6.377664047965896]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.059228972310521, 0.000553806539214413, -1.3819172675723803], [-0.47046691716037403, 4.032835961943442, -1.3802474584706643], [-0.12183578471834441, -0.1391363005009812, 6.295785102393771]], "pbc": [true, true, true], ... | 2.051178 | 2.275621 | [
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0.1045648... | 6 | 6 | 0.12336 | 1.011423 | 0.133217 | 1.077529 | mattergen | mattergen_base |
mtgn_570422_Sr1Ca2Bi2 | Sr1 Ca2 Bi2 | Sr1 Ca2 Bi2 | P-3m1 | 164 | 0.002402 | 2025-12-11 03:36:55 | 1,064 | 3.50566 | 3.505917 | 3.358146 | 0.000257 | 0.14777 | 0.147513 | 0.14777 | -17.629446 | 0.107469 | 0.107475 | 0.181514 | -17.712357 | 0.055015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.209456240819774, -0.005446640987789, 0.0002398475151216], [-2.5999765018414864, 4.5142471065734, 0.0017024299166263], [-0.0004121147613747, -0.0032154628153037, 7.968856929971893]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.546467750858603, -0.005748384535347767, 0.00032009596708137814], [-2.7681309034227337, 4.806341986489523, 0.0016036683454023963], [-0.00028427356976767145, -0.003071317637431795, 6.9831857615139405]], "pbc": [true, tr... | 0.132153 | 0.181514 | [
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0.002... | 6 | 6 | 0.141146 | 2.244642 | 0.146862 | 2.25605 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_605061_Rb2Ag2Te2 | Rb2 Ag2 Te2 | Rb4 Ag4 Te4 | I4_1md | 109 | 0.001789 | 2025-12-11 03:08:56 | 1,064 | 2.752767 | 2.750262 | 3.206553 | 0.002504 | 0.456291 | 0.453786 | 0.456291 | -17.316815 | 0.216618 | 0.21827 | 0.792705 | -17.743746 | 0.001412 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.754770079696184, 0.0008770228815907, -1.3534076424757762], [-0.3869541741186823, 4.742409969724912, -1.357163751259593], [-0.0034631218579626, 0.0027811009462749, 9.025441235798832]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.791405981831632, 0.0003033968549516595, -1.3636402804269134], [-0.39129024038588484, 4.789025379732132, -1.370144427782732], [-0.0017610235927293647, -0.00048782694756245874, 9.099752254925686]], "pbc": [true, true, t... | 0.409198 | 0.792705 | [
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0.00597... | 6 | 1 | 0.500754 | 0.254647 | 0.464965 | 0.247485 | mattergen | mattergen_base |
mtgn_3320197_Ce1Mg1Ga4 | Ce1 Mg1 Ga4 | Ce1 Mg1 Ga4 | P-6m2 | 187 | -0.002016 | 2025-12-11 06:29:33 | 1,064 | 3.541519 | 3.538688 | 5.180594 | 0.002831 | 1.641906 | 1.639074 | 1.641906 | -21.418794 | 3.545823 | 3.549931 | 2.338429 | -22.122837 | 0.001496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.446373936797725, -0.0004057909387005, 0.0002681816524005], [-2.2225485633734836, 3.8514368887104466, -0.0020063905050668], [-0.0004943618143061, 0.0031786603109887, 6.894738963358522]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.451348307578272, -0.00015384880365600947, -3.72262807931857e-05], [-2.2248162495923403, 3.855713541469728, -0.001253370449481408], [-0.0009773842791348099, 0.004335954692399757, 7.03768326891304]], "pbc": [true, true,... | 3.144728 | 3.549931 | [
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-0.0044... | 6 | 6 | 0.598018 | 1.233528 | 0.58926 | 1.197041 | mattergen | mattergen_base |
mtgn_666215_Ba1Mn1As2Rh1 | Ba1 Mn1 As2 Rh1 | Ba2 Mn2 As4 Rh2 | I-4m2 | 119 | null | 2025-12-11 05:05:55 | 1,064 | 4.352799 | 4.332472 | 3.664447 | 0.020327 | 0.668025 | 0.688352 | 0.688352 | -30.770169 | 2.802082 | 2.802984 | 2.95357 | -31.194328 | 0.017838 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.901229420511566, -0.0063120406639837, -1.1477175390383758], [-0.3323323679013276, 3.8866165107742616, -1.148691918151944], [-0.0908931561300509, -0.0964794608249395, 6.88937675899826]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.915789623708441, -0.005743018997803201, -1.1508210128947698], [-0.33322568234319444, 3.9007512634139867, -1.152622812879665], [-0.02272423020720295, -0.023694060786835013, 7.1405715758495445]], "pbc": [true, true, tru... | 2.852878 | 2.95357 | [
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0.066756817... | 6 | 6 | 0.504427 | 0.381068 | 0.471547 | 0.352551 | mattergen | mattergen_base |
mtgn_3044894_Ce2Bi1H1O1 | Ce2 Bi1 H1 O1 | Ce4 Bi2 H2 O2 | I-4m2 | 119 | 0.000003 | 2025-12-10 23:49:56 | 1,064 | 3.746244 | 3.749641 | 3.800215 | 0.003396 | 0.050575 | 0.053971 | 0.053971 | -31.915203 | 2.244715 | 2.242455 | 2.39097 | -32.093613 | 0.015965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7969834025651594, 0.0009425221174577, -1.1620099694066155], [-0.3580349452826573, 3.77920824158626, -1.1627408614192374], [0.0179471407579827, 0.0215205595554034, 6.837929766080685]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9096039773291347, 0.0013539646626229457, -1.1972265016202912], [-0.3681679114628586, 3.8923579987259047, -1.1976367245075228], [-0.06153835663819209, -0.06525724992175287, 6.783574281022627]], "pbc": [true, true, true... | 2.292713 | 2.39097 | [
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0.019... | 6 | 6 | 0.194619 | 1.135867 | 0.178985 | 1.104007 | mattergen | mattergen_base |
mtgn_570539_Mo2N2 | Mo2 N2 | Mo4 N4 | I4_1md | 109 | null | 2025-12-10 23:35:25 | 1,064 | 4.056176 | 4.092633 | 5.632123 | 0.036457 | 1.53949 | 1.575947 | 1.575947 | -39.894626 | 2.566567 | 2.5644 | 2.324567 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7606850802991434, -0.0043165327903273, -0.7362100544405318], [-0.1914361755057604, 2.7539211149725844, -0.736640458610486], [-0.0544233023906625, -0.0573628312412679, 5.31619669984982]], "pbc": [true, true, true], "a"... | null | 2.485178 | 2.566567 | null | [
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0.28570075816... | null | 6 | null | null | 2.655294 | 0.889633 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_783252_Te1Pt1Br2 | Te1 Pt1 Br2 | Te3 Pt3 Br6 | R3m | 160 | 0.013439 | 2025-12-11 00:42:27 | 1,064 | 5.763147 | 5.815544 | 4.477807 | 0.052397 | 1.337737 | 1.28534 | 1.337737 | -13.875712 | 0.729974 | 0.929758 | 0.259714 | -13.721027 | 0.161396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7775192189974973, 0.0094690405397632, 0.8461701282474029], [1.9495618508819845, 3.350066654676468, 0.120709380939492], [0.1282849510923094, -0.4138048879618874, 8.358576289108422]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.715224162218774, 0.009220971699424244, 0.8376181974093215], [1.9099743499451216, 3.9144384029775847, 0.14385263128291279], [-0.071115645419904, -0.3576278075519654, 9.14646233213931]], "pbc": [true, true, true], "a": ... | 0.639816 | 0.929758 | [
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0.1295078... | 6 | 6 | 0.324799 | 0.396618 | 1.229949 | 0.689895 | mattergen | mattergen_base |
mtgn_3262584_Hf1Mg2Au3 | Hf1 Mg2 Au3 | Hf1 Mg2 Au3 | P4/mmm | 123 | 0.001837 | 2025-12-11 04:43:40 | 1,064 | 3.073234 | 3.076556 | 3.577695 | 0.003322 | 0.501139 | 0.504461 | 0.504461 | -25.979618 | 1.934493 | 1.921613 | 3.149794 | -26.288845 | 0.007012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1455327425558055, 0.0007295262933889, 0.0007562656958021], [-0.0007410190655683, 3.1451123373140226, -0.0008319274569451], [-0.0031823961760272, 0.0021222553153962, 10.899344220375662]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2560722917372713, 0.0006326974119367973, 0.0010287294497757086], [-0.0008822523369306173, 3.255816509109253, -0.0007890027933292028], [-0.0026805965654473326, 0.002256120203184158, 10.56580741620403]], "pbc": [true, t... | 2.3353 | 3.149794 | [
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0.03410537380... | 6 | 6 | 0.256436 | 1.355751 | 0.255379 | 1.397498 | mattergen | mattergen_base |
mtgn_3415820_Ba1Li1In2Sn1 | Ba1 Li1 In2 Sn1 | Ba2 Li2 In4 Sn2 | Imm2 | 44 | -0.000946 | 2025-12-11 05:11:03 | 1,064 | 4.562921 | 4.268114 | 5.322781 | 0.294807 | 1.054667 | 0.75986 | 1.054667 | -14.946397 | 2.048743 | 2.347934 | 3.007291 | -15.531828 | 0.014736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394856348694256, 0.0036796775030873, -1.5965327424841103], [-0.6218206537474623, 4.593411356500044, -1.7225531285343076], [0.0837203625723513, 0.0199589245463974, 7.102816001930422]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.600819456144811, 0.0010971492313525402, -1.6682004336717662], [-0.6187833435742603, 4.536240428470345, -1.7036763545232585], [-0.02487950638585632, 0.037706580341416024, 7.11211345142193]], "pbc": [true, true, true], ... | 2.467989 | 3.007291 | [
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mtgn_3231786_Mg2Te4 | Mg2 Te4 | Mg2 Te4 | P-1 | 2 | null | 2025-12-11 04:25:16 | 1,064 | 3.344519 | 3.766069 | 5.945986 | 0.42155 | 2.179916 | 2.601467 | 2.601467 | -18.450291 | 0.669259 | 1.131803 | 1.171471 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.482133951092177, 0.0171166634280531, -0.6817969900079999], [-2.150121539110041, 3.7693665502986375, -0.2195856347059326], [-0.0324758056959127, -0.0134185317578972, 10.980027708240899]], "pbc": [true, true, true], "a"... | null | 0.990845 | 1.171471 | null | [
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0.07774146333633... | null | 1 | null | null | 1.888501 | 0.703762 | mattergen | mattergen_base |
mtgn_3039513_Ta2Be2Co1 | Ta2 Be2 Co1 | Ta4 Be4 Co2 | Immm | 71 | -0.002673 | 2025-12-11 06:27:24 | 1,064 | 3.661045 | 5.30262 | 5.107595 | 1.641575 | 0.195025 | 1.44655 | 1.641575 | -39.588753 | 3.013279 | 3.256928 | 3.127656 | -39.757866 | 0.040911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9848412366456967, 0.0063260396419447, -1.0858238455248863], [-0.9296861283255938, 4.124252360622003, -2.531660521588875], [0.0539148893953266, 0.010366741447588, 4.793039731339303]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.220487568448809, 0.006808040018461426, -1.171544052321788], [-0.9032546431201122, 4.007038300916848, -2.459710286381868], [-0.082895907951533, 0.058132072687541655, 4.784735676779667]], "pbc": [true, true, true], "a":... | 3.132621 | 3.256928 | [
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mtgn_3067751_Ca1Ga2Ag1Ge1 | Ca1 Ga2 Ag1 Ge1 | Ca2 Ga4 Ag2 Ge2 | Imm2 | 44 | -0.000504 | 2025-12-11 01:28:55 | 1,064 | 3.415515 | 3.928684 | 4.241242 | 0.51317 | 0.312558 | 0.825727 | 0.825727 | -16.687959 | 2.976448 | 2.564052 | 3.616287 | -17.139784 | 0.005627 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048881714614026, -0.0027015714091572, -1.473465279316767], [-0.4947558063178856, 3.927527024281398, -1.4180222721258655], [-0.0111883110073248, 0.0189578497711752, 6.349668564119632]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.125085476573557, -0.009516148082580115, -1.4888888171563968], [-0.5189744370952188, 4.0578592801724085, -1.4559716841949892], [-0.05302278631254683, -0.06423624877986765, 6.301611849187139]], "pbc": [true, true, true]... | 3.052262 | 3.616287 | [
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0.025847... | 6 | 6 | 0.521404 | 1.536568 | 0.50304 | 1.562289 | mattergen | mattergen_base |
mtgn_635219_Ge1I1F3 | Ge1 I1 F3 | Ge3 I3 F9 | R3m | 160 | 0.001238 | 2025-12-11 05:49:21 | 1,064 | 1.679585 | 1.791511 | 1.642317 | 0.111926 | 0.149194 | 0.037268 | 0.149194 | -20.410189 | 0.002709 | 0.003461 | 0.002466 | -20.949533 | 0.017388 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.055606736539126, 0.0690730870962223, -1.3739636505095125], [-1.7577676922441567, 4.744813486709712, -1.430557104535237], [0.0406365019656079, 0.0424388569029735, 5.278640422548621]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.179419574415035, 0.042806738383126354, -1.4357388522432373], [-1.8247272398030814, 4.8462991796919175, -1.4869153614682047], [0.015467848554102964, 0.01311053619687064, 5.419316942666622]], "pbc": [true, true, true], ... | 0.002879 | 0.003461 | [
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mtgn_3076503_Y2Sc2Bi2 | Y2 Sc2 Bi2 | Y2 Sc2 Bi2 | P4/nmm | 129 | -0.000004 | 2025-12-11 03:15:58 | 1,064 | 4.310458 | 4.31075 | 4.24153 | 0.000291 | 0.069219 | 0.068928 | 0.069219 | -36.897623 | 1.672827 | 1.673189 | 3.150679 | -37.105804 | 0.001297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3795873214133545, 0.0007989687622954, -0.0012864792527529], [-0.0008109903162481, 4.379842553712754, -0.0006225635144281], [0.0023057382650447, 0.000617293220291, 8.198414623217957]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.430653962761762, 0.0007466048505960279, -0.0015823097382554293], [-0.0008820967370665976, 4.430545452345042, -0.001033652652218224], [0.001822089813369988, -0.00011681657410231602, 8.354888935870042]], "pbc": [true, t... | 2.165565 | 3.150679 | [
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0.007695339... | 6 | 6 | 0.233223 | 2.403723 | 0.240748 | 2.26574 | mattergen | mattergen_base |
mtgn_3277491_Ba1Sr1Ge1Pd1 | Ba1 Sr1 Ge1 Pd1 | Ba3 Sr3 Ge3 Pd3 | R3m | 160 | null | 2025-12-11 00:02:51 | 1,064 | 3.608222 | 3.668153 | 2.763888 | 0.059931 | 0.904265 | 0.844333 | 0.904265 | -15.602236 | 3.923858 | 3.839016 | 3.385466 | -15.815319 | 0.016052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.268516085653931, 0.0452849905910979, 1.1466522526463383], [2.0151914294999322, 3.852144916406657, 1.1649704722459142], [-0.0385938804258061, 0.0230349563531432, 8.718682207676588]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365959590292467, 0.0013895617473910324, 1.170661317625121], [2.0261885239415847, 3.87144169542557, 1.1708904782462126], [0.021751072557986265, 0.01859929136696993, 8.673356287399809]], "pbc": [true, true, true], "a": ... | 3.716114 | 3.923858 | [
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-0.030... | 6 | 6 | 0.662695 | 2.38762 | 0.643657 | 2.378458 | mattergen | mattergen_base |
mtgn_3503541_Sb1Pd4 | Sb1 Pd4 | Sb2 Pd8 | I4/m | 87 | -0.001117 | 2025-12-11 02:01:32 | 1,064 | 3.892714 | 3.798025 | 4.017357 | 0.09469 | 0.219332 | 0.124643 | 0.219332 | -26.624226 | 3.018845 | 3.138645 | 3.334705 | -26.590466 | 0.00268 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7228459612684954, 0.0034011851316904, 1.7658697894152258], [1.8217531816483596, 4.377534388751917, 0.9017719702176115], [0.0018581703409146, -0.0069808009700477, 4.814446466449768]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7589975682034718, 0.013043829233017489, 1.7793906448821937], [1.8449764690250658, 4.457134057658376, 0.9207283512115816], [-0.017016196317233223, 0.005824356514340385, 4.891064530351197]], "pbc": [true, true, true], "... | 3.164065 | 3.334705 | [
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0.0625397... | 6 | 6 | 1.061102 | 1.92393 | 1.072737 | 1.84994 | mattergen | mattergen_base |
mtgn_1324932_Hf2Be4 | Hf2 Be4 | Hf4 Be8 | Imma | 74 | -0.003508 | 2025-12-11 06:56:29 | 1,064 | 3.788819 | 4.479325 | 4.39495 | 0.690507 | 0.084375 | 0.606132 | 0.690507 | -35.917428 | 2.321647 | 3.077573 | 3.111605 | -36.033817 | 0.004965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4813360600257472, 9.8328269681e-06, 1.4979702074728218], [1.699268833425964, 4.439253098432546, 0.8467799359470454], [-0.0132184411686561, -0.0211524431120463, 4.828689167749942]], "pbc": [true, true, true], "a": 3.78... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.467901428636063, -9.260107276177202e-05, 1.4918362540698975], [1.6655824709179277, 4.541016375489191, 0.9061897729845926], [-0.06106347435613747, 0.04391368376058743, 4.92036373427176]], "pbc": [true, true, true], "a"... | 2.836942 | 3.111605 | [
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-0.124... | 6 | 6 | 0.547121 | 2.750705 | 0.536404 | 2.624314 | mattergen | mattergen_base |
mtgn_3507997_Te1Au1I2 | Te1 Au1 I2 | Te2 Au2 I4 | Cm | 8 | 0.001394 | 2025-12-10 23:28:14 | 1,064 | 4.399444 | 3.279623 | 3.952637 | 1.119821 | 0.673014 | 0.446807 | 1.119821 | -9.444856 | 1.486677 | 0.426177 | 1.296008 | -9.868729 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.937160177818254, -0.0172158967063001, -0.9157523686882515], [-2.0244373988998334, 3.944327201219596, 0.163301898106726], [-0.0139433658349842, 0.0822074503141549, 8.936644445481866]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8716950347183428, -0.016265376924683488, -0.894190316234276], [-2.0384482740044554, 5.245163179653005, -0.07469694254165764], [0.07997593672679168, -0.27343708559256813, 9.137564362588027]], "pbc": [true, true, true],... | 1.069621 | 1.486677 | [
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0.1105487... | 6 | 6 | 0.206855 | 0.12258 | 0.277264 | 0.304056 | mattergen | mattergen_base |
mtgn_3655569_Fe1Te1O4 | Fe1 Te1 O4 | Fe2 Te2 O8 | I-4m2 | 119 | null | 2025-12-11 05:00:27 | 1,064 | 3.371784 | 3.433549 | 4.334661 | 0.061765 | 0.901112 | 0.962877 | 0.962877 | -36.39064 | 1.734482 | 1.72527 | 1.797522 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6990828539912415, 0.0051361799776987, -1.3781983751749525], [-0.5223804450657445, 3.6580604958357257, -1.3886319353939114], [-0.0659804001631109, -0.062696267112275, 5.4736782991555755]], "pbc": [true, true, true], "a... | null | 1.752425 | 1.797522 | null | [
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-0.13... | null | 6 | null | null | 0.083877 | 0.791678 | mattergen | mattergen_base |
mtgn_3638636_Li1Mg2O3 | Li1 Mg2 O3 | Li2 Mg4 O6 | Immm | 71 | 0.018152 | 2025-12-11 06:55:27 | 1,064 | 1.337565 | 0.952678 | 1.432808 | 0.384887 | 0.480131 | 0.095244 | 0.480131 | -32.741294 | 1.768214 | 2.132673 | 1.76004 | -32.876755 | 0.005401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.843439928214458, -0.001443719437796, -0.8548097422516377], [-0.5009871004222567, 3.7627093698882037, -1.6572315538975264], [-0.002710326798249, -0.0057289552750298, 5.128699959612999]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.874348344293251, -0.00042592301268407567, -0.8658510582271024], [-0.5062607509100961, 3.8062561732615157, -1.6826063958672515], [-0.0003485320398774124, -0.0073949055029340054, 5.202911678826376]], "pbc": [true, true,... | 1.886976 | 2.132673 | [
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-0.016... | 0 | 0 | 0.300939 | 0.164988 | 0.324403 | 0.19446 | mattergen | mattergen_base |
mtgn_878613_V2H1C1 | V2 H1 C1 | V2 H1 C1 | P-3m1 | 164 | 0.001966 | 2025-12-11 00:48:48 | 1,064 | 5.221655 | 5.221716 | 4.928188 | 0.000061 | 0.293528 | 0.293468 | 0.293528 | -32.162416 | 4.238158 | 4.236357 | 3.406161 | -32.371315 | 0.000405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.878079540248782, -0.0006683624967056, -0.0018992431167266], [1.4395721111195368, 2.492262404290824, -0.000727933705614], [0.0032055524246218, -0.000145736739162, 4.565682874039876]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.897348311370635, -0.0006597148117548271, -0.0018895332120576775], [1.4492214667503525, 2.5087265883531114, -0.0005919236847950496], [0.003269652315654991, 8.973829880143063e-05, 4.606845401761068]], "pbc": [true, true... | 3.960225 | 4.238158 | [
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0.121891209... | 6 | 6 | 0.682108 | 1.554896 | 0.683996 | 1.512001 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_2924680_Li2Y2Sb2 | Li2 Y2 Sb2 | Li2 Y2 Sb2 | P4/nmm | 129 | 0.001113 | 2025-12-11 01:43:20 | 1,064 | 4.181717 | 4.182413 | 3.39797 | 0.000696 | 0.784443 | 0.783747 | 0.784443 | -30.088161 | 1.346648 | 1.345168 | 1.684874 | -30.078526 | 0.006421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.23727884646559, 1.56215516572e-05, 0.0009249296655707], [0.0001685611764677, 4.236990137676091, 0.0007799775931733], [-0.0028663594033062, -0.0012778662676867, 7.626993487581966]], "pbc": [true, true, true], "a": 4.23... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.306705360104908, -7.78880658581133e-05, 0.001411700573411311], [7.765210871583003e-05, 4.3069683067729, 0.0007794485502795742], [-0.0020287420113229843, -0.0013051360518685367, 7.641146390004939]], "pbc": [true, true,... | 1.458897 | 1.684874 | [
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-0.000964... | 6 | 6 | 0.200445 | 0.429359 | 0.198982 | 0.406008 | mattergen | mattergen_base |
mtgn_3481490_Ni2S1Cl2 | Ni2 S1 Cl2 | Ni6 S3 Cl6 | R-3m | 166 | null | 2025-12-11 04:14:47 | 1,064 | 4.097736 | 4.135081 | 4.891947 | 0.037345 | 0.756866 | 0.79421 | 0.79421 | -20.715237 | 4.534065 | 4.540286 | 3.116254 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3254622744235105, 0.0034112902871073, 0.6258960412204938], [1.601503319356242, 2.914330458967506, 0.6258920132343665], [0.1183478860309024, 0.0718756429275869, 8.55128429003528]], "pbc": [true, true, true], "a": 3.383... | null | 4.063535 | 4.540286 | null | [
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0.0864173315... | null | 6 | null | null | 0.659117 | 0.21058 | mattergen | mattergen_base |
mtgn_3617738_Ca1Al1O3 | Ca1 Al1 O3 | Ca1 Al1 O3 | Pm-3m | 221 | 0.026238 | 2025-12-11 02:05:55 | 1,064 | 1.80156 | 1.801717 | 1.801795 | 0.000157 | 0.000078 | 0.000235 | 0.000235 | -33.671614 | 0.233492 | 0.233416 | 0.233378 | -33.663361 | 0.000128 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.731465276476489, 0.0017173523983835, -0.0018516405550331], [-0.0029452234795699, 3.7315946802485045, -0.0004077735321871], [0.0011878357297875, 0.000530895481474, 3.731609781760139]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7545805607336664, 0.001276554156353574, -0.002227721277481939], [-0.0034155300567312685, 3.755950374764377, -0.0006855563886925238], [0.0008310258237148764, 0.00025873929235645433, 3.7555382010723593]], "pbc": [true, ... | 0.233429 | 0.233492 | [
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-0.051275... | 0 | 0 | 0.29531 | 0.251217 | 0.306661 | 0.269728 | mattergen | mattergen_base |
mtgn_2931311_Li3Sb3 | Li3 Sb3 | Li3 Sb3 | P2/m | 10 | 0.002839 | 2025-12-11 03:34:02 | 1,064 | 0.58859 | 6.480324 | 3.17845 | 5.891733 | 3.301874 | 2.589859 | 5.891733 | -20.390381 | 2.940245 | 4.731669 | 5.582548 | -20.51503 | 0.017729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2115359303057986, 0.0008870555795134, 0.0001048904159159], [-0.0017753920175435, 4.580168874058432, -1.9423192119656079], [0.0016482195322553, -0.2156862213230919, 8.681291125863622]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.183082066245067, 0.00120975042950712, -0.00037037863465214175], [-0.0011628017300076272, 4.932284428536263, -1.9566514351829987], [0.0003855685498753429, -0.36352031199170515, 8.442611952629466]], "pbc": [true, true, ... | 4.418154 | 5.582548 | [
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0.0417035... | 1 | 1 | 0.456826 | 1.897155 | 0.4282 | 1.900585 | mattergen | mattergen_base |
mtgn_3042814_Na2Cd2Au2 | Na2 Cd2 Au2 | Na4 Cd4 Au4 | Imma | 74 | -0.000022 | 2025-12-11 02:02:23 | 1,064 | 2.180622 | 2.386172 | 2.374992 | 0.205549 | 0.01118 | 0.194369 | 0.205549 | -12.189268 | 8.061552 | 9.649913 | 9.302622 | -12.757345 | 0.004385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.974768628481785, -0.0138247895880195, 2.8393700327072526], [1.7396216688936703, 4.6846837341313865, 2.7532144225135218], [0.0414896751772719, 0.0232348747148992, 5.705332664368675]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.046263144426804, -0.014557868705872322, 2.8793368355968947], [1.7656843290460624, 4.729204779044684, 2.789102504571816], [0.052779817475386036, 0.027017328109810446, 5.766899215371485]], "pbc": [true, true, true], "a"... | 9.004696 | 9.649913 | [
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-0.0399122... | 6 | 6 | 0.55962 | 1.449646 | 0.562234 | 1.432065 | mattergen | mattergen_base |
mtgn_741244_Sr2Te2 | Sr2 Te2 | Sr6 Te6 | R3m | 160 | 0.013887 | 2025-12-10 23:59:05 | 1,064 | 2.610068 | 2.603968 | 2.726072 | 0.0061 | 0.122104 | 0.116004 | 0.122104 | -16.225979 | 0.015938 | 0.015764 | 0.019185 | -16.398781 | 0.002497 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.441935275976027, 0.0032645883953914, -1.2548868300882199], [-2.400698616216805, 3.942030335822571, 0.0001674843220052], [0.0096419722195278, 0.0046050163052421, 8.522261154107094]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.48358902034981, 0.003934696706657246, -1.2674373823995975], [-2.4225587915802853, 3.9806195224715744, 0.00047323414153744567], [0.024467258689267177, 0.014270278390914229, 8.659643838295935]], "pbc": [true, true, true... | 0.016963 | 0.019185 | [
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0.07912... | 1 | 1 | 0.200721 | -0.009317 | 0.217047 | -0.004267 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3235648_Bi2S2Cl2 | Bi2 S2 Cl2 | Bi2 S2 Cl2 | P-1 | 2 | 0.000396 | 2025-12-11 06:27:27 | 1,064 | 2.917716 | 2.813784 | 2.637671 | 0.103932 | 0.176114 | 0.280046 | 0.280046 | -23.509713 | 0.019193 | 0.016828 | 0.01435 | -23.663179 | 0.070102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.989181983958741, 0.5086375387149351, 0.476608584755995], [-0.8103355084943012, 7.152078052298651, -0.4975113000804871], [0.5111817346251393, -0.2550549533396625, 6.204154374155594]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.026400117838906, 0.4129849544627988, 0.4476475444695534], [-1.0081792564996483, 7.147799259725528, -0.26357381557194454], [0.4846923490974721, -0.022108340919823923, 7.151271460659382]], "pbc": [true, true, true], "a"... | 0.01679 | 0.019193 | [
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-0.00738... | 6 | 6 | 0.209955 | 0.014699 | 0.177037 | 0.030551 | mattergen | mattergen_base |
mtgn_994675_Rb1Nb1O2F2 | Rb1 Nb1 O2 F2 | Rb1 Nb1 O2 F2 | P4/mmm | 123 | 0.004429 | 2025-12-11 04:39:50 | 1,064 | 2.253504 | 2.253682 | 1.712192 | 0.000178 | 0.54149 | 0.541312 | 0.54149 | -41.872779 | 0.013468 | 0.013489 | 0.001635 | -41.338776 | 0.001125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8972072795497303, -0.0089487858056893, 0.0037383955965318], [0.0088139690722253, 3.8973127785846806, 0.0013273151784866], [-0.005056558813127, -0.002154668405159, 6.646255512058065]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9333956356796977, -0.009211097786885029, 0.0036862452295077994], [0.008716683603202975, 3.933041998478716, 0.00028645938521357494], [-0.005295443356066183, -0.003974261961284122, 6.74921836899128]], "pbc": [true, true... | 0.009531 | 0.013489 | [
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-0.... | 0 | 0 | 0.14367 | -0.038165 | 0.15397 | -0.037474 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3334241_Rb2Ni2Ge2 | Rb2 Ni2 Ge2 | Rb4 Ni4 Ge4 | C2/m | 12 | 0.003719 | 2025-12-11 06:14:42 | 1,064 | 3.077229 | 2.824785 | 2.534215 | 0.252443 | 0.29057 | 0.543014 | 0.543014 | -22.767922 | 3.278161 | 3.053312 | 0.903297 | -23.715664 | 0.008888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.300623698177279, -0.0204381676402639, -0.1729938565456866], [-0.9277946069695994, 4.1934602766117735, -0.2136641106769821], [0.0069170784568154, 0.0609930857124582, 10.654902663451816]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298782394051677, 0.07736100294612089, -0.17321398350119752], [-0.8321226561399139, 4.218458272347184, -0.2212761961701531], [0.006313670547181725, 0.04139836208483011, 10.652545204310204]], "pbc": [true, true, true], ... | 2.41159 | 3.278161 | [
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-0.0... | 6 | 6 | 0.661043 | 0.834183 | 0.640264 | 0.810208 | mattergen | mattergen_base |
mtgn_3170881_Cs2H1S1Br1 | Cs2 H1 S1 Br1 | Cs4 H2 S2 Br2 | Imm2 | 44 | -0.000128 | 2025-12-11 04:19:03 | 1,064 | 1.757301 | 1.752343 | 1.737874 | 0.004958 | 0.01447 | 0.019427 | 0.019427 | -16.693796 | 0.002788 | 0.002739 | 0.00233 | -16.869568 | 0.016872 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.632776439649534, 0.001613746585021, -1.2814042485008799], [-0.377568791208407, 4.693297122602263, -1.3601272586960889], [-0.0528933145754786, -0.0090052141034314, 8.815773218336213]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.696848934855783, 0.002018803049387949, -1.2976421096369433], [-0.3756594559703694, 4.66920102896659, -1.3530770015173315], [-0.009292588194407737, 0.08660483707182842, 9.087801364965502]], "pbc": [true, true, true], "... | 0.002619 | 0.002788 | [
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... | 6 | 6 | 0.182514 | 0.081421 | 0.175212 | 0.079035 | mattergen | mattergen_base |
mtgn_2872954_Mg2Ti1Co2 | Mg2 Ti1 Co2 | Mg4 Ti2 Co4 | I4/mmm | 139 | -0.004249 | 2025-12-11 03:44:35 | 1,064 | 5.927368 | 5.931448 | 6.325174 | 0.00408 | 0.393726 | 0.397806 | 0.397806 | -25.81965 | 3.081671 | 3.082771 | 5.227698 | -26.228352 | 0.028809 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9160145203177947, -0.0072466220708473, -0.4815398663302345], [-0.087502198261103, 2.914413524313993, -0.4834481000271528], [-0.0770835601162081, -0.0739003713946105, 8.430376975770505]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.898757266975159, -0.0006026858811548546, -0.48356664690818374], [-0.08040578695076477, 2.897302732079043, -0.48560321922538], [0.015551990868504563, 0.021301506028109797, 9.02660408718371]], "pbc": [true, true, true],... | 3.79738 | 5.227698 | [
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mtgn_3174080_Zn2Ag1Au3 | Zn2 Ag1 Au3 | Zn2 Ag1 Au3 | P4/mmm | 123 | -0.0001 | 2025-12-11 02:01:33 | 1,064 | 2.675038 | 2.673726 | 3.745873 | 0.001313 | 1.072147 | 1.070834 | 1.072147 | -15.503997 | 0.818493 | 0.81407 | 0.818207 | -16.159918 | 0.014701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0141263329934675, 0.002867399666658, -0.0004635771182334], [-0.0016855152118142, 3.014448403379171, -0.00136625740296], [0.0010404568331327, 0.0052922182427602, 10.654316543199641]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0484673807916174, 0.0024503888973518304, -0.00036609902362213565], [-0.00215440575114557, 3.0487072600347895, -0.0014212289267342716], [0.0014429402025691394, 0.005302929007731397, 10.964916200086474]], "pbc": [true, ... | 0.816923 | 0.818493 | [
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0.04051048448... | 6 | 6 | 0.29025 | 0.475963 | 0.260188 | 0.538885 | mattergen | mattergen_base |
mtgn_3697142_Sr2C3 | Sr2 C3 | Sr2 C3 | P-1 | 2 | -0.000716 | 2025-12-11 02:53:25 | 1,064 | 2.719632 | 2.931094 | 4.252078 | 0.211462 | 1.320985 | 1.532447 | 1.532447 | -31.057002 | 0.534319 | 0.40867 | 0.415056 | -31.207787 | 0.008495 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.833884806819774, -0.0721997190261003, -1.0616058202460925], [-0.1431554030066266, 4.029400592400566, -0.5262740194211052], [-1.243405546662004, -0.053720683770428, 5.938921246062507]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8299897740227817, -0.0790292286897046, -1.0202899247362456], [-0.16064084090896508, 4.009781889568312, -0.5424367418172492], [-1.1531874611052335, -0.057072585188968794, 6.029273913473739]], "pbc": [true, true, true],... | 0.452681 | 0.534319 | [
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0.167... | 6 | 6 | 0.501271 | 0.911579 | 0.515806 | 0.920424 | mattergen | mattergen_base |
mtgn_2885332_Ba1Al3Ga1 | Ba1 Al3 Ga1 | Ba2 Al6 Ga2 | I4mm | 107 | 0.000013 | 2025-12-11 06:19:22 | 1,064 | 4.931773 | 5.131062 | 5.466055 | 0.199289 | 0.334993 | 0.534281 | 0.534281 | -17.511791 | 2.574449 | 2.510776 | 2.231088 | -17.71096 | 0.008439 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.230613534409582, 0.0052117577703416, -1.591554737614975], [-0.5834028722639645, 4.192006625488417, -1.5904762754078665], [-0.0236118516697488, -0.0289879222162459, 6.44628223973727]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.249186805500709, 1.5963236071826176e-05, -1.5852806599395386], [-0.5913678358712077, 4.207991216699453, -1.5848400009705064], [0.01286174146752195, 0.011967604331680336, 6.51839057408337]], "pbc": [true, true, true], ... | 2.438771 | 2.574449 | [
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0.07758734... | 6 | 6 | 0.313391 | 0.740251 | 0.314483 | 0.698064 | mattergen | mattergen_base |
mtgn_652954_Hg1Pb2O2 | Hg1 Pb2 O2 | Hg2 Pb4 O4 | I4/mmm | 139 | 0.002903 | 2025-12-11 04:35:21 | 1,064 | 2.901715 | 2.90056 | 2.823355 | 0.001155 | 0.077206 | 0.07836 | 0.07836 | -21.855705 | 0.023452 | 0.023444 | 0.023058 | -22.030807 | 0.020279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9052663701336416, -0.0024700274501422, -1.0664865932446688], [-0.2891604016321598, 3.8969559503686115, -1.0659506506733087], [0.0242398806703532, 0.0242619805742142, 7.783315329378635]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9175530345276113, -0.00213962852988708, -1.0694714306636164], [-0.2894522989880704, 3.9042872367350183, -1.0678941522661969], [0.1905904349078402, 0.2051041297238971, 8.413360937123862]], "pbc": [true, true, true], "a... | 0.023318 | 0.023452 | [
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-0.... | 6 | 6 | 0.344383 | 0.058407 | 0.36572 | 0.062591 | mattergen | mattergen_base |
mtgn_866234_Hf2Sn1N1 | Hf2 Sn1 N1 | Hf6 Sn3 N3 | R-3m | 166 | 0.004491 | 2025-12-11 00:04:55 | 1,064 | 4.314609 | 3.970044 | 4.415093 | 0.344564 | 0.445048 | 0.100484 | 0.445048 | -36.02046 | 3.593223 | 3.492127 | 4.0992 | -36.361332 | 0.0037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1649087138448846, 0.002545642161432, 0.6906929133070963], [1.5106353208789793, 2.7805897674530504, 0.6912897743233162], [-0.0036097278842156, 4.3915573007e-05, 7.513439112177464]], "pbc": [true, true, true], "a": 3.23... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2040413851837326, -0.0016404192759372235, 0.7051009604233838], [1.5256999026629348, 2.8175958696676613, 0.7052760800843094], [0.03464291618849398, 0.02170022366819725, 7.494554915780631]], "pbc": [true, true, true], "... | 3.728183 | 4.0992 | [
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0.14534... | 6 | 6 | 0.876843 | 4.392976 | 0.935647 | 4.553341 | mattergen | mattergen_base |
mtgn_3462240_Ba2Co2N2 | Ba2 Co2 N2 | Ba4 Co4 N4 | Cmcm | 63 | 0.003985 | 2025-12-11 06:09:19 | 1,064 | 4.06119 | 3.254632 | 3.517306 | 0.806559 | 0.262674 | 0.543884 | 0.806559 | -36.50062 | 2.582531 | 0.436609 | 0.618499 | -36.990803 | 0.006755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.817807943874163, -0.0042199148009939, -2.00186343464e-05], [0.0042524438394685, 4.74885046815452, -2.4543460064664697], [-0.0002649269083181, 0.1182306243779188, 5.344100838692503]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.72555955679408, -0.0007412663901234946, 4.51243943902403e-05], [0.007597915219927858, 4.876603902092934, -2.6068191440295836], [-0.0001451694691820831, 0.04539387221601124, 5.529017031773497]], "pbc": [true, true, tru... | 1.212546 | 2.582531 | [
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mtgn_3563410_Rb1Ni1P2Ir1 | Rb1 Ni1 P2 Ir1 | Rb2 Ni2 P4 Ir2 | I-4m2 | 119 | null | 2025-12-11 06:03:17 | 1,064 | 2.142048 | 2.153907 | 3.103691 | 0.011859 | 0.949784 | 0.961643 | 0.961643 | -28.71399 | 1.403307 | 1.400362 | 0.57393 | -29.293846 | 0.002376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7561616438607457, -0.001711764455164, -1.0382695819842271], [-0.2811778122597111, 3.7454417539160163, -1.0381901009049002], [-0.0194481236534456, -0.0185208762289869, 7.270594469260355]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7142328256433266, -0.00304756280232979, -1.0244350261404318], [-0.27969304398563355, 3.703429135626171, -1.0254507447003973], [0.05119616014642596, 0.055470722719412904, 7.428393019967897]], "pbc": [true, true, true],... | 1.125866 | 1.403307 | [
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0.0254367500... | 6 | 6 | 0.662571 | 0.26913 | 0.663286 | 0.250476 | mattergen | mattergen_base |
mtgn_2887148_Na2Ag2O2 | Na2 Ag2 O2 | Na1 Ag1 O1 | P-6m2 | 187 | null | 2025-12-11 02:49:22 | 1,064 | 2.211719 | 2.361788 | 2.401176 | 0.150068 | 0.039388 | 0.189456 | 0.189456 | -22.105608 | 0.017407 | 0.018461 | 0.018574 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6612028929125513, -0.0070627197343558, 1.373012874089373], [1.5094052768402124, 5.20377641871856, 1.5853587007325156], [-0.0275012625966494, 0.0585313526504012, 5.64300185054281]], "pbc": [true, true, true], "a": 3.91... | null | 0.018147 | 0.018574 | null | [
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-0.069... | null | 6 | null | null | 0.378837 | 0.911282 | mattergen | mattergen_base |
mtgn_3339632_Fe2Co1Pd1N1 | Fe2 Co1 Pd1 N1 | Fe2 Co1 Pd1 N1 | P4/mmm | 123 | 0.002168 | 2025-12-11 06:38:05 | 1,064 | 5.530849 | 4.270537 | 4.270407 | 1.260312 | 0.000129 | 1.260442 | 1.260442 | -36.444894 | 6.560548 | 5.763175 | 5.763712 | -37.965706 | 0.000207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7559046642388854, 0.001152981447187, 0.0005625668873758], [-0.0004327918061591, 3.718140412251333, -0.0006483998995559], [-0.0007382265840354, 0.0008790583299407, 3.7183952444392436]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.780474409574494, 0.0007157213873202015, 0.0007245174526158439], [-0.0008996652834909834, 3.8850834499755025, -0.0009120241177436982], [-0.0006127952040759953, 0.0006840268882296634, 3.884981746714006]], "pbc": [true, ... | 6.029145 | 6.560548 | [
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0.198459457... | 6 | 6 | 0.905888 | 1.630012 | 1.015845 | 1.617479 | mattergen | mattergen_base |
mtgn_3232791_Sb2As2Pb2 | Sb2 As2 Pb2 | Sb2 As2 Pb2 | P-1 | 2 | 0.002769 | 2025-12-11 01:58:04 | 1,064 | 6.181312 | 6.36364 | 1.950203 | 0.182328 | 4.413437 | 4.231109 | 4.413437 | -24.48855 | 6.324596 | 6.770252 | 6.247375 | -24.972851 | 0.019725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.345632299546581, 0.00305620227799, 0.0741559075286269], [0.0003157259732709, 4.336905498596476, -0.0121223899683394], [-0.1542510866090323, -0.0006122401343735, 8.92918347232162]], "pbc": [true, true, true], "a": 4.34... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.369002563957881, 0.01176855398112981, 0.1502256502604593], [0.008267634102924004, 4.34457576657341, 0.0113990870087649], [-0.00637184057334665, 0.04814501660358804, 9.178685782352542]], "pbc": [true, true, true], "a":... | 6.447408 | 6.770252 | [
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mtgn_814930_Si1F4 | Si1 F4 | Si2 F8 | I-42m | 121 | 0.000801 | 2025-12-11 01:41:00 | 1,064 | 1.343093 | 1.342945 | 1.342907 | 0.000149 | 0.000037 | 0.000186 | 0.000186 | -28.209406 | 0.000298 | 0.000298 | 0.000298 | -28.546394 | 0.01657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1538021772977345, -0.0049303685654515, -2.2482449157123945], [-1.237462276729262, 3.9666083233145257, -2.2662599433883046], [-0.0251134790918582, -0.0296885080856072, 4.859840550082955]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.288150241166101, -0.0005037737265456879, -2.303878373388266], [-1.2715162100197042, 4.095766201094814, -2.3194156853722454], [-0.026030622123913234, -0.02722268751542337, 4.979955916217862]], "pbc": [true, true, true]... | 0.000298 | 0.000298 | [
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mtgn_1319497_Na3I1Cl2 | Na3 I1 Cl2 | Na3 I1 Cl2 | P-3m1 | 164 | 0.002898 | 2025-12-11 06:42:53 | 1,064 | 1.78989 | 1.789918 | 1.783229 | 0.000028 | 0.006689 | 0.006661 | 0.006689 | -18.843732 | 0.002542 | 0.002542 | 0.002383 | -18.816628 | 0.005005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.172701813147845, 0.0007678505163941, -0.0021630015398138], [-2.086809296019289, 3.6136645015038487, 0.0007526337314314], [0.0049795399846268, -8.5181490531e-05, 10.16013545074099]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.208253505934466, 0.0009515076859420272, -0.0007923986072168897], [-2.1044357493339128, 3.6459100958571975, 0.00043882850252053646], [0.00850639124997692, 0.0009785096483383928, 10.437294854969101]], "pbc": [true, true... | 0.002489 | 0.002542 | [
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mtgn_3598093_Sn2P2Pb1 | Sn2 P2 Pb1 | Sn4 P4 Pb2 | C2/m | 12 | -0.001314 | 2025-12-11 02:07:42 | 1,064 | 5.430215 | 5.211092 | 5.753647 | 0.219123 | 0.542555 | 0.323432 | 0.542555 | -22.157849 | 1.001968 | 1.58508 | 0.932287 | -22.686119 | 0.009464 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.890413728371735, -0.0257190335506238, 0.8208824119146504], [1.8213313394526698, 3.437467114659645, 0.8197157269659224], [-0.2017812045642803, -0.1194631718183336, 9.154730933859387]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9398601911559292, -0.0004623084873939553, 0.9070511657255362], [1.8666164444008186, 3.4701907464741986, 0.9064659117709922], [-0.07204322818570587, -0.03998861115178391, 9.299431077171162]], "pbc": [true, true, true],... | 1.173112 | 1.58508 | [
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mtgn_754778_Ba1Sr1Bi1I1 | Ba1 Sr1 Bi1 I1 | Ba3 Sr3 Bi3 I3 | R3m | 160 | 0.003443 | 2025-12-10 23:56:11 | 1,064 | 3.285976 | 3.336502 | 3.143194 | 0.050526 | 0.193309 | 0.142782 | 0.193309 | -14.000316 | 0.552302 | 0.597032 | 0.158008 | -14.060526 | 0.003861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.793424088400171, 0.0018062396367113, 1.4527322117655515], [2.1740169286766595, 4.270885046340144, 1.4535299096214174], [0.0391999281045379, 0.0221572949873063, 8.505110473620302]], "pbc": [true, true, true], "a": 5.00... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.713008718191312, 0.002217636662531582, 1.4280034235487857], [2.1378868735139105, 4.20009435601742, 1.428957771927754], [-0.1564496677657769, -0.09760796383148991, 9.003814712042137]], "pbc": [true, true, true], "a": 4... | 0.435781 | 0.597032 | [
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mtgn_3176108_Mg1Ta2Ru3 | Mg1 Ta2 Ru3 | Mg1 Ta2 Ru3 | P4/mmm | 123 | 0.003485 | 2025-12-11 04:14:08 | 1,064 | 6.667624 | 6.667572 | 6.2255 | 0.000052 | 0.442072 | 0.442124 | 0.442124 | -55.455524 | 1.42808 | 1.427941 | 5.568613 | -55.55468 | 0.002839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.139831762390325, -0.0011237701188709, 0.0013257859300261], [0.0011480860061821, 3.1398059164999292, 0.0009509838202432], [-0.0034589952604892, -0.003051116159447, 9.309409551167544]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.181443401113649, -0.0012241569085022408, 0.0011494821114632534], [0.0010777405087273972, 3.181377795595274, 0.0009510588473412561], [-0.004091642091330477, -0.003138637458991014, 9.462927670356947]], "pbc": [true, tru... | 2.808211 | 5.568613 | [
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mtgn_3461633_Ba1Li1Ga2Ge1 | Ba1 Li1 Ga2 Ge1 | Ba2 Li2 Ga4 Ge2 | Imm2 | 44 | 0.000129 | 2025-12-11 05:53:06 | 1,064 | 4.429452 | 4.619893 | 5.193585 | 0.190441 | 0.573692 | 0.764133 | 0.764133 | -16.314937 | 2.676087 | 2.547256 | 2.616853 | -16.755159 | 0.0113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315853948470609, 0.0101124557164711, -1.6855949170575075], [-0.6090644865720536, 4.021666646397551, -1.5748834356561887], [0.0096756047749127, 0.1281027480338023, 6.412384573137833]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.233890055133154, 0.004301098490767356, -1.6500813331861466], [-0.6561139946450574, 4.300099779176754, -1.6747893938887246], [0.02550354254294802, -0.05878226633984595, 6.316856656108503]], "pbc": [true, true, true], "... | 2.613399 | 2.676087 | [
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mtgn_682816_Ca1Hf1S1O2 | Ca1 Hf1 S1 O2 | Ca1 Hf1 S1 O2 | P4mm | 99 | null | 2025-12-11 01:32:17 | 1,064 | 2.165875 | 2.166129 | 2.347539 | 0.000254 | 0.181409 | 0.181663 | 0.181663 | -40.44577 | 0.00404 | 0.004039 | 0.006113 | -40.552288 | 0.004562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9101191003565945, 0.0009100214708393, -0.001802902156906], [-0.0009071939353164, 3.910908891605606, -0.0019744985904343], [0.0024374890842825, 0.0036274853233109, 5.629021542939646]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9013041806915276, 0.0010005957125192363, -0.0016716103671841375], [-0.0008129379274615091, 3.9026234415104537, -0.002598270004845557], [0.0026674288677422586, 0.0027860429148218184, 5.730768050891562]], "pbc": [true, ... | 0.004731 | 0.006113 | [
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0... | 0 | 0 | 0.139464 | 0.084559 | 0.143922 | 0.10227 | mattergen | mattergen_base |
mtgn_796365_Sb2As2Pd2 | Sb2 As2 Pd2 | Sb2 As2 Pd2 | Pmn2_1 | 31 | 0.004773 | 2025-12-11 01:48:17 | 1,064 | 5.61739 | 4.913013 | 5.726563 | 0.704377 | 0.81355 | 0.109173 | 0.81355 | -29.876154 | 2.289186 | 2.752435 | 3.384246 | -29.766533 | 0.004852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.012743988634964, 0.0012100789464526, 0.0007716270619939], [-0.0010440112358595, 4.986274794454649, 0.004601994017927], [-0.0001903622134751, -0.0043187539592258, 6.347439566246428]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.025184202105017, 0.0013180360031112906, 0.0005774002448140509], [-0.0009398064420283727, 5.096704834489997, 0.00301868217145454], [-0.0005039482752571202, -0.006448353885102895, 6.37353911606318]], "pbc": [true, true,... | 2.808622 | 3.384246 | [
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0.061815125366... | 6 | 6 | 0.729474 | 0.402162 | 0.680128 | 0.422902 | mattergen | mattergen_base |
mtgn_1310541_Mg1Ni3H2 | Mg1 Ni3 H2 | Mg2 Ni6 H4 | I4/mmm | 139 | -0.001683 | 2025-12-11 04:05:08 | 1,064 | 4.830592 | 4.801486 | 3.902282 | 0.029107 | 0.899203 | 0.92831 | 0.92831 | -25.613243 | 3.549637 | 3.537947 | 3.84557 | -26.633545 | 0.005635 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3240953389869183, 0.0016993444001404, -1.3855454284174396], [-0.5782685601573262, 3.2713472906731105, -1.3916018955068652], [-0.0057621143318736, 0.0007584679952293, 4.669698312762946]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3754477961553384, 2.3483122973391685e-05, -1.4066738739674207], [-0.5888156130649668, 3.3201823331873785, -1.4126783895132364], [-0.017678907318369918, -0.01318899157531049, 4.712519035610001]], "pbc": [true, true, tr... | 3.644385 | 3.84557 | [
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mtgn_3323590_Sr1Li1Al1As2 | Sr1 Li1 Al1 As2 | Sr2 Li2 Al2 As4 | I-4m2 | 119 | -0.003971 | 2025-12-11 04:18:59 | 1,064 | 4.135696 | 4.137057 | 4.351473 | 0.001361 | 0.214416 | 0.215777 | 0.215777 | -20.789713 | 0.283689 | 0.282387 | 0.27462 | -20.969858 | 0.004077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8590087143477056, 0.0018358729972898, -1.1358007506198173], [-0.3343172123275865, 3.8445604785994596, -1.1365333955355965], [0.0093380156314961, 0.0107747103600252, 7.189259305567257]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874860129373005, 0.00138665774519779, -1.138788668999543], [-0.33615564325204833, 3.86015215849746, -1.139558084191012], [0.06332155093228532, 0.06966038124805918, 7.391675949341445]], "pbc": [true, true, true], "a": ... | 0.280232 | 0.283689 | [
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0.0881... | 1 | 1 | 0.169924 | 0.179726 | 0.206314 | 0.182004 | mattergen | mattergen_base |
mtgn_1281916_Sc2S2Br1 | Sc2 S2 Br1 | Sc4 S4 Br2 | I4/mmm | 139 | 0.011591 | 2025-12-11 01:43:27 | 1,064 | 2.465765 | 2.471476 | 2.807197 | 0.00571 | 0.335722 | 0.341432 | 0.341432 | -31.477346 | 0.223156 | 0.217926 | 0.162351 | -31.744576 | 0.003414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5540570495168415, 0.001966825476089, -0.7938930525164674], [-0.179227780223798, 3.549569652713933, -0.795431948860116], [-0.0081519081737648, -0.0102120559756053, 8.30128711811698]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.603961106810016, 0.0017792029777118756, -0.8044282186712634], [-0.18194752125755012, 3.5986460930037363, -0.8059365924981504], [-0.013884234573396236, -0.016156449349432885, 8.386275397127529]], "pbc": [true, true, tr... | 0.201144 | 0.223156 | [
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0.0473824... | 6 | 6 | 0.253004 | 0.102347 | 0.298762 | 0.129139 | mattergen | mattergen_base |
mtgn_3264687_K1Sb2Pd1Pt2 | K1 Sb2 Pd1 Pt2 | K1 Sb2 Pd1 Pt2 | P-3m1 | 164 | -0.002219 | 2025-12-11 07:11:32 | 1,064 | 3.728717 | 3.731162 | 3.471706 | 0.002445 | 0.259457 | 0.257012 | 0.259457 | -29.666734 | 1.156604 | 1.154761 | 0.906168 | -29.447952 | 0.01338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.507314065198458, -0.0101451656076806, 0.006037011331712], [-2.243451672756841, 3.9081299206361217, -0.0012247849512689], [-0.0054452679427683, -0.0022577363861747, 7.847359985822997]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5294527678869745, -0.003111989354006347, 0.011102659347431341], [-2.248321973690014, 3.930409925244733, -0.005029089516723301], [0.0028787095280941506, -0.004891582251373554, 8.139372893054656]], "pbc": [true, true, t... | 1.072511 | 1.156604 | [
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0.05479482... | 6 | 6 | 2.168515 | 1.314207 | 1.99457 | 1.248655 | mattergen | mattergen_base |
mtgn_3354382_Hf2Co1Ni1 | Hf2 Co1 Ni1 | Hf4 Co2 Ni2 | Amm2 | 38 | 0.000128 | 2025-12-11 00:33:43 | 1,064 | 5.180492 | 4.337745 | 5.488218 | 0.842747 | 1.150473 | 0.307726 | 1.150473 | -34.310745 | 4.309919 | 3.835184 | 3.133695 | -34.617863 | 0.005245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0373374019153303, -0.0009522941455771, -1.0289637055435636], [0.0028129984566032, 4.02172152267187, 0.0004392345684693], [0.0079798329426434, -0.000995709949554, 5.0513931236866325]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0434888649859007, -0.0013089940654907274, -1.027107316292415], [0.002513384806409432, 4.111577297172792, 0.0008209900508266662], [0.03567211776240209, -0.0005634421533520526, 5.124129070013165]], "pbc": [true, true, t... | 3.759599 | 4.309919 | [
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0.025219276... | 6 | 6 | 0.692398 | 3.440962 | 0.676592 | 3.343594 | mattergen | mattergen_base |
mtgn_3674826_Hf3In3 | Hf3 In3 | Hf3 In3 | P2/m | 10 | 0.000039 | 2025-12-11 06:08:04 | 1,064 | 4.661477 | 4.41849 | 5.10675 | 0.242987 | 0.68826 | 0.445273 | 0.68826 | -38.021719 | 2.894887 | 2.687332 | 3.009801 | -38.968788 | 0.018686 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0927168664565987, 0.0011811267944925, 0.0002781645035072], [-0.0017836803958246, 5.2410484743808565, -1.2517342353559873], [-0.0001850304437984, 0.0028287238235525, 7.856743802719157]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1135081277906913, 0.0014372988005969948, 0.00010908998175140294], [-0.0013278076150267254, 5.316520391897736, -1.263112765105789], [-0.0006123229528519543, 0.0021450421082333687, 7.924412144473851]], "pbc": [true, tru... | 2.864007 | 3.009801 | [
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0.00396980... | 6 | 6 | 0.285076 | 2.059788 | 0.26796 | 1.976064 | mattergen | mattergen_base |
mtgn_1309763_Cs1Zn2P2H1 | Cs1 Zn2 P2 H1 | Cs2 Zn4 P4 H2 | I4mm | 107 | -0.001911 | 2025-12-11 07:23:27 | 1,064 | 3.375572 | 3.369622 | 3.010224 | 0.00595 | 0.359398 | 0.365348 | 0.365348 | -18.958769 | 0.209016 | 0.206774 | 0.054298 | -19.439278 | 0.012442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019148345873725, -0.000609831085096, -1.1408048011864287], [-0.3218014839331902, 4.0069879182361205, -1.1388317923634743], [0.0075241230800172, 0.0032983091006434, 7.676884845528516]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.148957375923597, -0.0011338702345417432, -1.1778290687978656], [-0.3323510074302612, 4.137365655174872, -1.1745710901352264], [-0.10430399161462668, -0.11551126138788093, 7.5311623150490234]], "pbc": [true, true, true... | 0.156696 | 0.209016 | [
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mtgn_2883994_Sr2Be1N2 | Sr2 Be1 N2 | Sr4 Be2 N4 | I4/mmm | 139 | -0.003344 | 2025-12-11 02:54:54 | 1,064 | 2.449552 | 2.456871 | 2.761822 | 0.007319 | 0.304952 | 0.312271 | 0.312271 | -27.76254 | 0.017411 | 0.017705 | 0.029383 | -27.822058 | 0.001035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6285109193106297, 0.0006212095732904, -1.1284108917465876], [-0.3515801172268454, 3.6112953011395317, -1.1285783459773366], [0.0293063397632681, 0.0372128704292439, 6.482227297807041]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.660181850016792, 0.0006956968540174347, -1.1378786278846842], [-0.35448916038977324, 3.6425531763669565, -1.1377552122686514], [0.025344585432629282, 0.033410443077596774, 6.523048362290687]], "pbc": [true, true, true... | 0.0215 | 0.029383 | [
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0.0234... | 6 | 6 | 0.157955 | 0.956876 | 0.154971 | 0.915953 | mattergen | mattergen_base |
mtgn_787331_Tl1Ag2Te2 | Tl1 Ag2 Te2 | Tl1 Ag2 Te2 | P-3m1 | 164 | 0.000103 | 2025-12-11 06:29:00 | 1,064 | 2.772219 | 2.754244 | 2.421188 | 0.017975 | 0.333056 | 0.351031 | 0.351031 | -14.627146 | 1.681487 | 1.705713 | 1.127009 | -15.032927 | 0.01708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4896820641167166, -0.0023995093914525, 0.001034670272902], [-2.246965966530393, 3.888242289752294, 0.0001318461558675], [-0.0019343477419963, 0.0009105144530877, 8.040567218362435]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.486338348768386, 0.0010051392188842588, 0.0006671572511908107], [-2.242345239545509, 3.8859973370637007, -0.0003774004561273964], [-0.0026736591041975513, -0.0005279687123645333, 8.27747362527424]], "pbc": [true, true... | 1.504736 | 1.705713 | [
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0.0593... | 1 | 1 | 0.37622 | 0.521981 | 0.418801 | 0.582599 | mattergen | mattergen_base |
mtgn_2881724_Na1Si3Pt1 | Na1 Si3 Pt1 | Na2 Si6 Pt2 | I4mm | 107 | 0.000056 | 2025-12-11 00:10:27 | 1,064 | 2.085491 | 2.053754 | 3.230188 | 0.031737 | 1.176434 | 1.144697 | 1.176434 | -25.184602 | 5.908703 | 5.851163 | 1.93368 | -25.302853 | 0.00738 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8403147013489543, -0.0210680389991674, -1.355031459614283], [-0.4823076304476722, 3.804189087878892, -1.371413384430101], [-0.0856372807456858, -0.0713189939214044, 5.880554391854633]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8981244319139408, -0.009980594369065244, -1.3720067167904986], [-0.47939008350456325, 3.8710958132371567, -1.3920933805051134], [-0.1117726655619042, -0.10629931327795572, 5.88508688853642]], "pbc": [true, true, true]... | 4.564515 | 5.908703 | [
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0.001082461... | 6 | 6 | 0.093968 | 0.146682 | 0.103162 | 0.136378 | mattergen | mattergen_base |
mtgn_1356751_Cs1Mg1Al1Sb2 | Cs1 Mg1 Al1 Sb2 | Cs2 Mg2 Al2 Sb4 | I-4m2 | 119 | -0.005233 | 2025-12-10 23:55:16 | 1,064 | 3.570595 | 3.566265 | 3.332195 | 0.00433 | 0.234069 | 0.238399 | 0.238399 | -16.549119 | 0.275766 | 0.273213 | 0.23351 | -16.580338 | 0.007831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347320536485875, 0.0080704604170592, -1.1780323952669662], [-0.3293312032038515, 4.3340605893690505, -1.1784560561186683], [0.031123940753443, 0.0372200728643067, 8.721838623880187]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.373887346907725, 0.009541394554995187, -1.185070511310162], [-0.3303772554614316, 4.3610328429000855, -1.1871552516257584], [0.06507728100459259, 0.07060896460334032, 8.898663259467828]], "pbc": [true, true, true], "a... | 0.26083 | 0.275766 | [
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-... | 1 | 1 | 0.242776 | 0.104351 | 0.23141 | 0.092746 | mattergen | mattergen_base |
mtgn_3461050_Li1Zn1Ga2Pd2 | Li1 Zn1 Ga2 Pd2 | Li1 Zn1 Ga2 Pd2 | P-3m1 | 164 | -0.000321 | 2025-12-11 01:42:47 | 1,064 | 2.438331 | 2.437408 | 2.250615 | 0.000923 | 0.186793 | 0.187716 | 0.187716 | -22.570102 | 4.351214 | 4.356657 | 6.486892 | -22.896788 | 0.038665 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315674456904684, -0.003087777863447, -0.0015981082206078], [-2.1553225058892056, 3.739058680396775, 0.0023733533044926], [0.0024879272663838, -0.0022167035853006, 5.187030630337073]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3717839749902, -0.004208933539168136, -0.0006908286844995035], [-2.1842810098779477, 3.786963144715837, 0.0013310134065261932], [0.003654607793938304, -0.003126865132701464, 5.347665808160323]], "pbc": [true, true, tr... | 5.064921 | 6.486892 | [
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-0.01757869... | 6 | 6 | 0.389537 | 0.753211 | 0.363772 | 0.784203 | mattergen | mattergen_base |
mtgn_729434_Ta2N3 | Ta2 N3 | Ta4 N6 | Immm | 71 | 0.001571 | 2025-12-11 06:31:44 | 1,064 | 3.380577 | 3.56761 | 3.996664 | 0.187033 | 0.429054 | 0.616087 | 0.616087 | -53.977349 | 0.071423 | 0.229439 | 0.167402 | -54.043453 | 0.004814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9346995311295396, -0.0026117772589395, -0.8727185358616472], [-0.4505480757793473, 3.710198312885921, -1.5191636496719514], [0.0228818775466182, 0.0422673251776346, 5.453863379215599]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9606446429047177, -0.0017176835226026905, -0.8802294242898167], [-0.4523587193657315, 3.7296925380821158, -1.5287668278711848], [0.01583367723370336, 0.03671310989407371, 5.476383082257999]], "pbc": [true, true, true]... | 0.156088 | 0.229439 | [
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0.099747... | 6 | 6 | 0.755766 | 1.110737 | 0.771467 | 1.057412 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_777751_Cs1Cd1Sn3 | Cs1 Cd1 Sn3 | Cs2 Cd2 Sn6 | I4mm | 107 | 0.00287 | 2025-12-10 23:55:14 | 1,064 | 4.17837 | 4.313109 | 4.937016 | 0.134739 | 0.623907 | 0.758646 | 0.758646 | -13.908944 | 1.773718 | 1.721253 | 1.003359 | -14.496092 | 0.014627 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819326125541432, -0.0108962570926661, -1.8936944685231312], [-0.7675587937962173, 4.758243934237483, -1.893052604245715], [0.0190486556141501, 0.0213054990799511, 7.0719973368117905]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.861244705027133, 0.003143231468354968, -1.918545522533093], [-0.7602790516383467, 4.8019192433312785, -1.9179078201014765], [0.07041308281053289, 0.0814362791342068, 7.2945337385577815]], "pbc": [true, true, true], "a... | 1.499443 | 1.773718 | [
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0.... | 1 | 1 | 0.71693 | 3.154798 | 0.662802 | 3.13571 | mattergen | mattergen_base |
mtgn_727462_Li1Ta2N3 | Li1 Ta2 N3 | Li2 Ta4 N6 | Immm | 71 | 0.001213 | 2025-12-11 02:58:16 | 1,064 | 3.202071 | 3.413989 | 4.673812 | 0.211919 | 1.259822 | 1.471741 | 1.471741 | -57.475406 | 1.385119 | 0.541317 | 1.10581 | -57.255524 | 0.006574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9081524865967743, -0.003318005431542, -0.8848559207469405], [-0.5056268189298075, 3.853011005656488, -1.675730344569419], [0.0138288197759331, -0.0212607849070219, 5.287984842923827]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9552258048773847, -0.0024428376556009795, -0.8971985116496124], [-0.5077388934402067, 3.8683296711766397, -1.6829915230401822], [0.0013122479168945185, -0.01913481297240322, 5.319776131625627]], "pbc": [true, true, tr... | 1.010749 | 1.385119 | [
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0.12070838... | 6 | 6 | 1.050085 | 1.434458 | 1.15739 | 1.383737 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3422311_Nb1Sn1S2 | Nb1 Sn1 S2 | Nb1 Sn1 S2 | P-6m2 | 187 | 0.000062 | 2025-12-11 00:00:00 | 1,064 | 4.353248 | 4.339437 | 4.603888 | 0.013812 | 0.264452 | 0.25064 | 0.264452 | -25.84905 | 3.706841 | 3.711726 | 0.422121 | -25.773872 | 0.002573 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.313082245150493, 0.0018705615481711, 0.0017417421838871], [-1.6582050627546072, 2.868538098356661, -0.0006663312743918], [-0.0022825473295187, -0.0043054497805635, 8.68886952837792]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3592926707803867, 0.0018126627210754023, 0.0020359505060054566], [-1.6814060840687253, 2.908240536650082, -0.0006865968879104046], [-0.0015986134896593513, -0.0039872476809205614, 8.792405249025634]], "pbc": [true, tr... | 2.613563 | 3.711726 | [
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0.09771... | 6 | 6 | 1.123839 | 1.688117 | 1.105488 | 1.863071 | mattergen | mattergen_base |
mtgn_3659723_Al1Cu1Pd4 | Al1 Cu1 Pd4 | Al2 Cu2 Pd8 | Cmmm | 65 | 0.000096 | 2025-12-11 01:56:49 | 1,064 | 3.999689 | 3.06801 | 3.646561 | 0.931679 | 0.578551 | 0.353129 | 0.931679 | -31.187761 | 2.537285 | 3.9068 | 4.791597 | -31.444775 | 0.005942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.007214750010143, 0.0125126330377893, 0.315469761458257], [1.9948774819220187, 5.13470288568517, 0.1607288077773637], [-0.3149246088419484, -0.0027095534483663, 3.991865615334466]], "pbc": [true, true, true], "a": 4.01... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.103375827066446, 0.009368693416060666, 0.3235196893493052], [2.038861465946881, 5.119734409707229, 0.16410910362523437], [-0.32313229886501244, -0.003029181311413578, 4.102014258287659]], "pbc": [true, true, true], "a... | 3.745227 | 4.791597 | [
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0.035022... | 6 | 6 | 0.692065 | 2.548451 | 0.734866 | 2.609388 | mattergen | mattergen_base |
mtgn_3237657_Ba1Sr1Bi1H2 | null | null | null | null | 0.005439 | 2025-12-11 04:48:29 | 1,064 | 2.289735 | 2.295723 | 3.105031 | 0.005988 | 0.809308 | 0.815295 | 0.815295 | -17.380279 | 0.260554 | 0.244019 | 0.207164 | -17.441946 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.037533874737088, -0.00021752897474374322, -1.1015210245530362], [-0.3012541977304636, 4.043117014217542, -1.104319551250341], [0.044671303849290356, 0.036682924201665496, 8.11959268676943]], "pbc": [true, true, true],... | 0.237246 | 0.260554 | [
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-0.04... | null | 6 | null | 0.349902 | 1.31996 | null | null | mattergen | mattergen_base |
mtgn_1388460_Mg2Hg1H2 | Mg2 Hg1 H2 | Mg4 Hg2 H4 | I4/mmm | 139 | 0.011076 | 2025-12-11 03:02:23 | 1,064 | 1.323632 | 1.360308 | 3.641103 | 0.036676 | 2.280795 | 2.317471 | 2.317471 | -10.589106 | 2.789068 | 2.812746 | 1.207738 | -10.830388 | 0.011781 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1302303317431845, 0.0063344291232904, -0.8258285939153475], [-0.2264276734271981, 3.1223990165558257, -0.8293818629165043], [0.2042304913612461, 0.2161399826055125, 6.7172036844823815]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.19484956982321, -0.0003863260315170213, -0.8708522378857173], [-0.23704883570642468, 3.1847353833377596, -0.8711371859938458], [0.11360399056048603, 0.1255957986560976, 6.731068098916688]], "pbc": [true, true, true], ... | 2.269851 | 2.812746 | [
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-0.00359... | 6 | 6 | -0.053046 | 0.191546 | -0.084292 | 0.202651 | mattergen | mattergen_base |
mtgn_993433_Li2C1N2 | Li2 C1 N2 | Li6 C3 N6 | R-3m | 166 | 0.002375 | 2025-12-11 02:11:45 | 1,064 | 1.593299 | 1.728555 | 2.296612 | 0.135257 | 0.568056 | 0.703313 | 0.703313 | -33.046237 | 0.000973 | 0.001851 | 0.005051 | -33.133099 | 0.006535 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5027039878827497, 0.0038241618305471, 0.0022275114683448], [-1.7555862492188317, 2.8112890890785387, -1.1393096747132783], [0.0036346674741322, -0.0213902840606869, 5.338906821132302]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5328927091252793, 0.0030164443995448144, 0.0030535772022767327], [-1.7716551209830258, 2.836321722585409, -1.1492209696680684], [0.004904969790904348, -0.022996840024416078, 5.379954542633036]], "pbc": [true, true, tr... | 0.002625 | 0.005051 | [
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0.0551210... | 6 | 6 | 0.44744 | -0.059357 | 0.439174 | -0.06029 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3492560_Mg1S1O3 | Mg1 S1 O3 | Mg3 S3 O9 | R3m | 160 | null | 2025-12-11 04:09:32 | 1,064 | 1.710059 | 1.716887 | 1.700559 | 0.006828 | 0.016328 | 0.0095 | 0.016328 | -29.695417 | 0.001462 | 0.001514 | 0.001411 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.13173885783959, 0.0056509959705135, -0.5609021025729086], [0.4979762999223578, 4.1039930806322955, -0.5633557882893749], [-0.0120337941534131, -0.0098688047267206, 4.171395115292052]], "pbc": [true, true, true], "a": ... | null | 0.001463 | 0.001514 | null | [
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0.03521262926909578,
-0.08480637... | null | 8 | null | null | 0.114288 | 0.02984 | mattergen | mattergen_base |
mtgn_1387327_V3H2 | V3 H2 | V6 H4 | I4/mmm | 139 | -0.000908 | 2025-12-11 07:33:22 | 1,064 | 5.225179 | 5.311954 | 5.289654 | 0.086775 | 0.0223 | 0.064475 | 0.086775 | -34.358321 | 3.038996 | 3.066066 | 3.07056 | -34.758301 | 0.008268 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.904081708617218, 0.0001871973994106, -0.9126472978212204], [-0.2813951949341713, 2.8910548588472387, -0.9107399418006048], [-0.0024728847347808, -0.0067340105701597, 5.102707060058937]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9972387406021563, -0.0015872522786835853, -0.9394251093989228], [-0.2924829174190551, 2.985456063482961, -0.9383837322348375], [-0.044177459433256114, -0.05437474390145154, 5.119874305297449]], "pbc": [true, true, tru... | 3.058541 | 3.07056 | [
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-0.013204954... | 6 | 6 | 0.373857 | 2.183293 | 0.434085 | 2.221464 | mattergen | mattergen_base |
mtgn_3697385_Mg3Pd2 | Mg3 Pd2 | Mg6 Pd4 | I4/mmm | 139 | -0.000118 | 2025-12-11 04:05:27 | 1,064 | 2.611784 | 2.601363 | 4.339806 | 0.010422 | 1.738444 | 1.728022 | 1.738444 | -17.933812 | 1.678546 | 1.67666 | 5.09063 | -18.098274 | 0.010613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1794601593088054, 0.0027177695960834, -0.6314208292249046], [-0.1227028935767268, 3.1799565914688697, -0.6226166483215471], [-0.0073905052713847, -0.0322871715060677, 8.189943675580396]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1582059178369595, 0.0001797820642630055, -0.6307492418634825], [-0.12435696036998609, 3.157867217915183, -0.6217288825254899], [0.0853741948310742, 0.06354004347100166, 8.648545012032235]], "pbc": [true, true, true], ... | 2.815279 | 5.09063 | [
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-0.0361... | 6 | 6 | 0.087505 | 0.680734 | 0.063876 | 0.600163 | mattergen | mattergen_base |
mtgn_3488193_Te2Pb3S1 | Te2 Pb3 S1 | Te4 Pb6 S2 | Imm2 | 44 | 0.003506 | 2025-12-11 03:15:04 | 1,064 | 5.469014 | 5.753642 | 5.482663 | 0.284627 | 0.270979 | 0.013648 | 0.284627 | -23.645913 | 0.536952 | 0.699209 | 0.432308 | -24.117571 | 0.016309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.382164321025585, -0.004344526029627, -1.0090354952046414], [-0.2435429808221184, 4.471935689614653, -1.0574209077594747], [0.0129083351613418, 0.0079989909414215, 10.027022814511312]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406120200385258, -0.002481969467200941, -1.0168813366687113], [-0.24292319534662946, 4.4959143881015775, -1.0655085296933835], [0.010229424178587644, 0.005362336398358307, 10.093013590431436]], "pbc": [true, true, tru... | 0.556157 | 0.699209 | [
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0.042127339... | 6 | 6 | 0.88335 | 0.212708 | 0.86525 | 0.217386 | mattergen | mattergen_base |
mtgn_3137499_Mn1Nb2N2 | Mn1 Nb2 N2 | Mn2 Nb4 N4 | I4/mmm | 139 | 0.01063 | 2025-12-11 04:11:07 | 1,064 | 6.28811 | 6.282687 | 6.272477 | 0.005422 | 0.010211 | 0.015633 | 0.015633 | -50.665802 | 1.656992 | 1.668251 | 2.011781 | -49.991772 | 0.010505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.914429713557628, 0.0022940524883164, -0.7512667164535325], [-0.1948882389581784, 2.9090484250911697, -0.7468649988888448], [0.0589394964138495, 0.0543465430768907, 6.268995089798322]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.966822269288333, 0.0025974759588304917, -0.7639250949405557], [-0.19819750300482794, 2.961035510011417, -0.7597118244760704], [0.06665424324192064, 0.061822540595366564, 6.400339035496605]], "pbc": [true, true, true],... | 1.779008 | 2.011781 | [
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0.1086671369583... | 6 | 6 | 1.523307 | 2.014193 | 1.883093 | 1.91539 | mattergen | mattergen_base |
mtgn_3366614_Hf2Ti1Co2 | Hf2 Ti1 Co2 | Hf4 Ti2 Co4 | Immm | 71 | -0.00466 | 2025-12-11 05:24:21 | 1,064 | 5.705663 | 4.638542 | 4.697118 | 1.067121 | 0.058577 | 1.008545 | 1.067121 | -43.535277 | 3.755847 | 3.815962 | 4.039062 | -43.779087 | 0.003365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5142473527576117, -0.0009922473901847, -1.393272225880366], [-1.0435021422140258, 4.349198937905833, -2.633962022465937], [-0.0157078073974128, -0.0183183451910862, 5.087684756720056]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5797654279287, -0.0015611945234887453, -1.4186372077090592], [-1.058623780395535, 4.405478050621057, -2.669254552611682], [-0.021280048216018168, -0.013094701162760965, 5.166992392277064]], "pbc": [true, true, true], ... | 3.87029 | 4.039062 | [
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-0.020384160640673... | [
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-0.02209156449... | 6 | 6 | 0.531757 | 3.056672 | 0.556361 | 2.95396 | mattergen | mattergen_base |
mtgn_1364806_Mn1Tl1Cu1S2 | Mn1 Tl1 Cu1 S2 | Mn2 Tl2 Cu2 S4 | I-4m2 | 119 | -0.002345 | 2025-12-11 04:52:22 | 1,064 | 2.685521 | 2.686602 | 3.065042 | 0.001081 | 0.37844 | 0.379521 | 0.379521 | -24.109613 | 3.151511 | 3.127352 | 1.751966 | -25.947208 | 0.024539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6546583172138623, 0.0054577477443152, -1.0285887189856366], [-0.2856933980755201, 3.6444352754399745, -1.0265956691373748], [-0.0001175806083189, -0.0064246024960847, 6.989153493284848]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8383275286709164, 0.0020486158475101985, -1.0772374434277407], [-0.3042985785692252, 3.827942920006755, -1.0771902011330399], [-0.030995958138253326, -0.04401801437255274, 7.209877850333681]], "pbc": [true, true, true... | 2.676943 | 3.151511 | [
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0.03360... | 6 | 6 | 0.09661 | 0.198086 | 0.213086 | 0.250772 | mattergen | mattergen_base |
mtgn_594884_Sr2Ca1C3 | Sr2 Ca1 C3 | Sr6 Ca3 C9 | R3m | 160 | null | 2025-12-11 03:53:03 | 1,064 | 1.215186 | 1.139816 | 2.43983 | 0.07537 | 1.300014 | 1.224644 | 1.300014 | -33.012181 | 1.706159 | 1.700318 | 1.962186 | -33.228489 | 0.006535 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.039026223816779, -0.000445447863998, -0.8680135655563525], [-2.1131838200202147, 3.5498858822757584, -0.0069524132637659], [0.0206904449537676, 0.0221011702988584, 9.795656539716768]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.096412525262744, -0.0015905837588959318, -0.8799668754053418], [-2.144244840198559, 3.598783986156054, -0.007214173353547843], [0.018010711759780692, 0.02012068079896749, 9.916690324826877]], "pbc": [true, true, true]... | 1.789554 | 1.962186 | [
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0.121... | [
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0.12384... | 6 | 6 | 0.465306 | 1.44294 | 0.463627 | 1.471042 | mattergen | mattergen_base |
mtgn_994412_Na2Sr1Te2 | Na2 Sr1 Te2 | Na2 Sr1 Te2 | P-3m1 | 164 | 0.002931 | 2025-12-11 04:59:46 | 1,064 | 2.438478 | 2.438683 | 2.409618 | 0.000205 | 0.029066 | 0.028861 | 0.029066 | -16.773882 | 0.013307 | 0.013306 | 0.012512 | -16.78441 | 0.008359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9060636389743175, 0.0011952130312929, -0.0028953074650678], [-2.4549773655812297, 4.247905911334169, 0.0055573710842278], [0.0052612667342421, -0.0054186254410909, 7.936726885945184]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.910204830090369, 0.002511606784359759, -0.003227631208025316], [-2.4559118014979147, 4.253182367966644, 0.004630033586129356], [0.004948872095294669, -0.007789209833233113, 8.230144186867443]], "pbc": [true, true, tru... | 0.013042 | 0.013307 | [
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0.02345391... | [
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0.027861... | 1 | 1 | -0.041482 | 0.114774 | -0.06783 | 0.100904 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
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