material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_982027_Al3Br9 | Al3 Br9 | Al2 Br6 | Imm2 | 44 | 0.001165 | 2025-11-16 02:56:48 | 1,064 | 1.774882 | 1.782107 | 1.772401 | 0.007225 | 0.009706 | 0.002481 | 0.009706 | -39.007773 | 0.002648 | 0.002581 | 0.002567 | -39.069973 | 0.007352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8366281771062427, 0.0032807982310938, 0.6463964408604913], [1.3082484748892618, 10.721377648649108, 4.069485046261834], [0.065463478620408, -0.0641034844899135, 11.476761102928966]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8366281771062427, 0.003280798231093781, 0.6463964408604913], [1.3082484748892618, 10.721377648649108, 4.069485046261834], [0.06546347862040797, -0.0641034844899135, 11.476761102928966]], "pbc": [true, true, true], "a"... | 0.002599 | 0.002648 | [
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0.019... | [
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0.01947400... | 6 | 6 | 0.013346 | 0.001133 | 0.012507 | 0.000177 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3368169_Ag2I2 | Ag2 I2 | Ag2 I2 | P-1 | 2 | 0.003574 | 2025-11-16 01:36:44 | 1,064 | 2.309066 | 2.300383 | 2.216606 | 0.008683 | 0.083777 | 0.09246 | 0.09246 | -9.515125 | 0.013599 | 0.016149 | 0.011865 | -9.740587 | 0.002772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.556186230484987, -0.0803567551430249, 1.1094917644397195], [2.275567812022932, 3.9288044870265746, 0.1952569184958512], [-0.1438119289826018, 0.0825460243925819, 8.661851244393716]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.556186230484987, -0.08035675514302487, 1.1094917644397195], [2.275567812022932, 3.9288044870265746, 0.1952569184958512], [-0.14381192898260176, 0.08254602439258187, 8.661851244393716]], "pbc": [true, true, true], "a":... | 0.013871 | 0.016149 | [
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0.067057... | [
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0.0673769... | 1 | 1 | 0.079564 | 0.093275 | 0.077741 | 0.093883 | mattergen | mattergen_base |
mtgn_770996_Ag4Br4 | Ag4 Br4 | Ag4 Br4 | Pc | 7 | 0.003295 | 2025-11-16 00:56:29 | 1,064 | 2.430859 | 2.257263 | 2.443222 | 0.173596 | 0.185959 | 0.012363 | 0.185959 | -20.092181 | 0.129522 | 0.124642 | 0.211033 | -20.573282 | 0.006044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205038929833496, 0.0078427456533547, 0.00793702973719], [-0.0359463080919766, 7.057530928720598, 0.3242642014560805], [0.005536085174958, 0.0181908151221635, 7.92457551068822]], "pbc": [true, true, true], "a": 4.20505... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205038929833496, 0.007842745653354726, 0.00793702973719001], [-0.03594630809197657, 7.057530928720598, 0.32426420145608054], [0.005536085174957959, 0.018190815122163518, 7.92457551068822]], "pbc": [true, true, true], ... | 0.155066 | 0.211033 | [
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0.03681... | [
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0.03664... | 6 | 6 | 0.064343 | 0.096195 | 0.064569 | 0.096386 | mattergen | mattergen_base |
mtgn_3544776_Ag2Br13 | Ag2 Br13 | Ag2 Br13 | Pm | 6 | 0.002418 | 2025-11-16 00:40:20 | 1,064 | 2.182788 | 2.897141 | 2.355194 | 0.714352 | 0.541946 | 0.172406 | 0.714352 | -27.922883 | 0.212755 | 0.253819 | 0.110182 | -28.348013 | 0.076787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.883794768190216, -0.0294011061488009, 0.021324925854237], [0.0275076270829953, 8.10692260028619, -1.9164447565075722], [0.0151828434203836, 0.0340212700198036, 9.57281265403076]], "pbc": [true, true, true], "a": 7.883... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.883794768190216, -0.029401106148800947, 0.021324925854237026], [0.027507627082995336, 8.10692260028619, -1.9164447565075722], [0.015182843420383596, 0.034021270019803575, 9.57281265403076]], "pbc": [true, true, true],... | 0.192252 | 0.253819 | [
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0.01825814... | [
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0.0184... | 6 | 6 | 0.631727 | 0.005838 | 0.664852 | 0.011385 | mattergen | mattergen_base |
mtgn_3571065_Ag2Br4 | Ag2 Br4 | Ag4 Br8 | C2/m | 12 | 0.00151 | 2025-11-16 01:17:51 | 1,064 | 3.890916 | 1.016566 | 1.767717 | 2.87435 | 0.751151 | 2.123198 | 2.87435 | -13.495134 | 1.660098 | 2.006117 | 0.327145 | -13.70137 | 0.057477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6768160623369246, 0.0009074316433951, 0.8080279805206798], [1.4538007185054878, 6.206002109220164, 2.2522361926535033], [-0.0830469657578838, 0.2108936418757507, 9.231426138776081]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6768160623369246, 0.0009074316433950857, 0.8080279805206798], [1.4538007185054878, 6.206002109220164, 2.2522361926535033], [-0.08304696575788377, 0.21089364187575071, 9.231426138776081]], "pbc": [true, true, true], "a... | 1.33112 | 2.006117 | [
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0.0407114... | [
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0.040607... | 6 | 6 | 0.138053 | 0.071254 | 0.132522 | 0.070672 | mattergen | mattergen_base |
mtgn_1319305_As2Cl8 | As2 Cl8 | As4 Cl16 | C2/m | 12 | 0.000417 | 2025-11-16 05:38:40 | 1,064 | 1.557114 | 1.612578 | 1.50496 | 0.055463 | 0.107618 | 0.052155 | 0.107618 | -29.684894 | 0.002312 | 0.002574 | 0.001827 | -29.742111 | 0.04464 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.702081815979243, 0.0199251029106556, -4.809799423529997], [-0.7030242380089509, 6.915175441697156, -1.1190056257972725], [0.7029525843281558, 0.4471796858569542, 9.648163949385358]], "pbc": [true, true, true], "a": 9.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.702081815979243, 0.01992510291065561, -4.809799423529997], [-0.7030242380089509, 6.915175441697156, -1.1190056257972725], [0.7029525843281558, 0.4471796858569542, 9.648163949385358]], "pbc": [true, true, true], "a": 9... | 0.002238 | 0.002574 | [
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-0.0844... | 6 | 6 | 0.209605 | -0.003268 | 0.212729 | -0.001444 | mattergen | mattergen_base |
mtgn_3312630_As2I8 | As2 I8 | As4 I16 | C2/m | 12 | 0.004341 | 2025-11-16 06:13:25 | 1,064 | 2.895896 | 2.411594 | 2.453208 | 0.484302 | 0.041614 | 0.442688 | 0.484302 | -22.41658 | 0.067164 | 0.021998 | 0.023011 | -22.608124 | 0.016286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.185046283216023, 2.23506742395e-05, -0.008741792108045], [-4.101428433012378, 7.895835500304632, -1.702868206211551], [-0.0042568745022894, 0.4954543825272614, 8.029358934298171]], "pbc": [true, true, true], "a": 8.18... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.185046283216023, 2.235067423949537e-05, -0.008741792108045031], [-4.101428433012378, 7.895835500304632, -1.702868206211551], [-0.004256874502289432, 0.4954543825272614, 8.029358934298171]], "pbc": [true, true, true], ... | 0.037391 | 0.067164 | [
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0.09364303... | [
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0.09291... | 1 | 1 | 0.190964 | 0.042626 | 0.190804 | 0.035282 | mattergen | mattergen_base |
mtgn_3075465_Al3Ag7 | Al3 Ag7 | Al3 Ag7 | P-1 | 2 | 0.000096 | 2025-11-16 02:37:44 | 1,064 | 4.202546 | 3.790614 | 3.648918 | 0.411933 | 0.141696 | 0.553628 | 0.553628 | -30.96476 | 2.175062 | 1.942641 | 1.477397 | -31.631155 | 0.011603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.83912964323264, -0.2314746271400675, 1.9707326245053052], [2.5719257672082056, 4.374752633241742, 0.8000500179269289], [-0.022949182072152, -0.2514034194616909, 6.59296759293555]], "pbc": [true, true, true], "a": 6.16... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.83912964323264, -0.2314746271400675, 1.9707326245053052], [2.5719257672082056, 4.374752633241742, 0.8000500179269289], [-0.022949182072152022, -0.2514034194616909, 6.59296759293555]], "pbc": [true, true, true], "a": 6... | 1.865033 | 2.175062 | [
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0.0405796411... | [
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0.04065275532... | 6 | 6 | 0.219325 | 0.972595 | 0.219756 | 0.972491 | mattergen | mattergen_base |
mtgn_3414523_As2F10 | As2 F10 | As2 F10 | P-1 | 2 | 0.000678 | 2025-11-16 05:37:57 | 1,064 | 1.4987 | 1.495092 | 1.497331 | 0.003607 | 0.002239 | 0.001368 | 0.003607 | -51.475561 | 0.001034 | 0.00107 | 0.001102 | -52.315014 | 0.001651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.175757795752349, -0.0030967491052359, -0.0949648516466927], [-2.508947062553072, 4.641987103488453, -1.9191815848379377], [-0.0628555604429037, -0.0601947992568405, 7.676215180548746]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.175757795752349, -0.0030967491052359317, -0.09496485164669272], [-2.508947062553072, 4.641987103488453, -1.9191815848379377], [-0.06285556044290373, -0.06019479925684055, 7.676215180548746]], "pbc": [true, true, true]... | 0.001069 | 0.001102 | [
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-0.2066558... | 6 | 6 | 0.117884 | 0.080484 | 0.117796 | 0.080597 | mattergen | mattergen_base |
mtgn_987455_B2Se6 | B2 Se6 | B2 Se6 | P1 | 1 | 0.001769 | 2025-11-16 09:51:06 | 1,064 | 2.046613 | 1.983898 | 2.312602 | 0.062715 | 0.328704 | 0.265989 | 0.328704 | -34.969061 | 0.020644 | 0.012274 | 0.032063 | -34.635002 | 0.046178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.495792244061174, -0.0759546412315264, 2.0879625354579257], [0.6133102581379503, 7.587304940652903, 2.4981480308158823], [0.9695509134227464, 0.0533894504349685, 9.659617011534465]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.495792244061174, -0.07595464123152638, 2.0879625354579257], [0.6133102581379503, 7.587304940652903, 2.4981480308158823], [0.9695509134227464, 0.053389450434968524, 9.659617011534465]], "pbc": [true, true, true], "a": ... | 0.02166 | 0.032063 | [
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-0.031... | 6 | 6 | 0.397948 | 0.27192 | 0.402239 | 0.284076 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3369941_Ag7Cl8 | Ag7 Cl8 | Ag7 Cl8 | P-1 | 2 | -0.000131 | 2025-11-16 01:15:31 | 1,064 | 1.919833 | 1.718577 | 1.555112 | 0.201256 | 0.163465 | 0.364721 | 0.364721 | -40.110656 | 0.105634 | 0.16342 | 0.258213 | -41.169571 | 0.011649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.944422262467164, 0.0380610072264057, 0.0198051686991415], [-1.9759647208335056, 6.418997909205064, 1.1268608903904962], [0.0249378512057378, 0.1064041484648879, 6.778818138828726]], "pbc": [true, true, true], "a": 7.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.944422262467164, 0.038061007226405666, 0.019805168699141503], [-1.9759647208335056, 6.418997909205064, 1.1268608903904962], [0.024937851205737823, 0.10640414846488788, 6.778818138828726]], "pbc": [true, true, true], "... | 0.175756 | 0.258213 | [
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0.025552... | 6 | 6 | 0.090859 | 0.091807 | 0.09107 | 0.091359 | mattergen | mattergen_base |
mtgn_3421595_As4Pd10 | As4 Pd10 | As8 Pd20 | C2/c | 15 | -0.000003 | 2025-11-16 04:36:24 | 1,064 | 3.634737 | 3.51579 | 4.201867 | 0.118947 | 0.686077 | 0.56713 | 0.686077 | -75.579362 | 3.573684 | 3.748304 | 3.946769 | -75.600327 | 0.052502 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.281289319052724, 0.0061845232714354, -2.3646196309683183], [-1.1250446118787691, 5.490995308435364, -2.5630945792034345], [-0.0887256889581339, 0.0773486343231989, 7.693156001510546]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.281289319052724, 0.006184523271435414, -2.3646196309683183], [-1.1250446118787691, 5.490995308435364, -2.5630945792034345], [-0.08872568895813394, 0.07734863432319887, 7.693156001510546]], "pbc": [true, true, true], "... | 3.756252 | 3.946769 | [
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0.0336872953761... | 6 | 6 | 0.972868 | 0.798489 | 0.848059 | 0.710661 | mattergen | mattergen_base |
mtgn_1291107_Al2Fe3 | Al2 Fe3 | Al4 Fe6 | I4/mmm | 139 | -0.001221 | 2025-11-16 02:18:09 | 1,064 | 3.932067 | 3.92863 | 4.321618 | 0.003437 | 0.392988 | 0.389551 | 0.392988 | -33.165848 | 4.099689 | 4.106024 | 3.528354 | -34.323147 | 0.002247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.849827011335343, -0.0005804629486271, -0.5699115448287839], [-0.1139285804956437, 2.847051758683081, -0.5725872177528453], [-0.0072260102246625, -0.0009796757059831, 7.37416064934887]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.849827011335343, -0.0005804629486270578, -0.5699115448287839], [-0.11392858049564371, 2.847051758683081, -0.5725872177528453], [-0.007226010224662502, -0.0009796757059830875, 7.37416064934887]], "pbc": [true, true, tr... | 3.911356 | 4.106024 | [
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0.229069998... | 6 | 6 | 0.264012 | 1.560048 | 0.268699 | 1.57001 | mattergen | mattergen_base |
mtgn_995847_B6S14 | B6 S14 | B6 S14 | P1 | 1 | 0.005281 | 2025-11-16 09:23:28 | 1,064 | 2.058635 | 2.015039 | 1.930686 | 0.043595 | 0.084353 | 0.127949 | 0.127949 | -102.997725 | 0.016637 | 0.009156 | 0.006941 | -102.496925 | 0.060239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.888451595643543, -0.7819015692274351, 1.0979383122929383], [-1.6511111385389141, 8.923381021598884, 1.287174114314145], [0.0966916595861741, -1.2018943540827367, 12.967313997472566]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.887535297005792, -0.7859464109587869, 1.093622601708823], [-1.6561384471289011, 8.92898055950438, 1.2815686325034288], [0.08713886643274203, -1.2122205281191605, 12.964569588406393]], "pbc": [true, true, true], "a": 6... | 0.010911 | 0.016637 | [
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-0.07079624... | 6 | 6 | 0.255988 | -0.064367 | 0.258681 | -0.064841 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3399175_Ag4Cl4 | Ag4 Cl4 | Ag4 Cl4 | P2_1 | 4 | 0.001781 | 2025-11-16 01:12:04 | 1,064 | 2.137158 | 2.154472 | 2.189376 | 0.017314 | 0.034905 | 0.052218 | 0.052218 | -21.764528 | 0.025384 | 0.032375 | 0.082877 | -22.217587 | 0.020466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.12588830470441, -0.0010529106856818, 0.8975258419084121], [-0.0044397562504247, 6.432934649352276, 0.0141273068082719], [0.0162747284424573, -0.0071470106858802, 8.017516231368136]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.12588830470441, -0.001052910685681758, 0.8975258419084121], [-0.004439756250424679, 6.432934649352276, 0.01412730680827188], [0.016274728442457344, -0.007147010685880188, 8.017516231368136]], "pbc": [true, true, true]... | 0.046879 | 0.082877 | [
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0.024377... | 6 | 6 | 0.061172 | 0.080298 | 0.060207 | 0.080507 | mattergen | mattergen_base |
mtgn_1281596_Ag4Pd1 | Ag4 Pd1 | Ag8 Pd2 | I4/m | 87 | -0.00025 | 2025-11-16 00:17:08 | 1,064 | 3.660703 | 3.286055 | 3.305979 | 0.374648 | 0.019925 | 0.354723 | 0.374648 | -16.307724 | 0.54465 | 0.52598 | 0.661665 | -16.730824 | 0.00097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.757737869497117, 0.0042815904111118, 1.6763265727078165], [1.871038620725784, 4.607789978485462, 0.8324029969866762], [0.002893570537586, 0.0033087311910644, 5.041797886804362]], "pbc": [true, true, true], "a": 4.1146... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.757737869497117, 0.0042815904111117775, 1.6763265727078165], [1.871038620725784, 4.607789978485462, 0.8324029969866762], [0.0028935705375859977, 0.0033087311910644217, 5.041797886804362]], "pbc": [true, true, true], "... | 0.577432 | 0.661665 | [
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0.02085... | 6 | 6 | 0.578057 | 0.784201 | 0.578211 | 0.783973 | mattergen | mattergen_base |
mtgn_813278_B4F12 | B4 F12 | B4 F12 | P1 | 1 | 0.000547 | 2025-11-16 09:01:03 | 1,064 | 1.29329 | 1.279101 | 1.315523 | 0.014189 | 0.036421 | 0.022232 | 0.036421 | -92.873249 | 0.000271 | 0.000235 | 0.000304 | -93.646523 | 0.020486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429222548955589, 0.0231614558180243, -0.0706247318400531], [0.2619535266907476, 6.568167447189066, 0.0194070315330842], [-0.0784396069370666, -0.0810550946488647, 9.015563958725966]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429222548955589, 0.023161455818024302, -0.07062473184005312], [0.2619535266907476, 6.568167447189066, 0.019407031533084162], [-0.0784396069370666, -0.08105509464886472, 9.015563958725966]], "pbc": [true, true, true], ... | 0.00027 | 0.000304 | [
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mtgn_3539250_Al3Co3 | Al3 Co3 | Al6 Co6 | C2/m | 12 | null | 2025-11-16 03:03:22 | 1,064 | 3.997709 | 4.711506 | 3.798652 | 0.713796 | 0.912854 | 0.199057 | 0.912854 | -35.191936 | 3.094572 | 3.712221 | 3.606793 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7506347757494285, 5.36602629511e-05, -0.6070480929478199], [0.108086315472007, 4.010044636818117, 0.4898564924254549], [-0.018073815377659, 0.007086255942338, 6.455687147316066]], "pbc": [true, true, true], "a": 2.816... | null | 3.471195 | 3.712221 | null | [
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0.071687433418... | null | 6 | null | null | 0.341509 | 0.299671 | mattergen | mattergen_base |
mtgn_3394649_As1Cl9 | As1 Cl9 | As1 Cl9 | P1 | 1 | 0.004091 | 2025-11-16 05:23:36 | 1,064 | 1.902555 | 1.701638 | 1.707661 | 0.200917 | 0.006023 | 0.194895 | 0.200917 | -23.700587 | 0.284985 | 0.085858 | 0.180012 | -23.64538 | 0.050628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.209798735351653, 0.0666954754989712, 0.525599156964954], [1.5720334279611528, 6.406693212345602, -1.4912090948260828], [-0.5723563351002751, 0.0625716224503849, 7.577339320521957]], "pbc": [true, true, true], "a": 8.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.216643194170276, 0.05897757384507981, 0.531812905585508], [1.5663124922001628, 6.403073215233046, -1.492623366371449], [-0.5676578463089704, 0.06205691408340851, 7.585223602839081]], "pbc": [true, true, true], "a": 8.... | 0.183619 | 0.284985 | [
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-0.117... | 6 | 6 | 0.315059 | 0.033935 | 0.303993 | 0.033755 | mattergen | mattergen_base |
mtgn_1284514_B4Ir6 | B4 Ir6 | B4 Ir6 | P-1 | 2 | -0.000907 | 2025-11-16 08:23:16 | 1,064 | 4.480818 | 4.312551 | 5.874234 | 0.168268 | 1.561683 | 1.393416 | 1.561683 | -81.68271 | 3.290917 | 4.077633 | 4.254836 | -81.566719 | 0.01339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.022252160152577, 0.0217718659789934, -0.9321153036297397], [-2.14862686294834, 4.983872433721158, -1.2749823145487795], [-0.0358360761249433, 0.0415709009470117, 5.906659419929895]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.022607402952386, 0.021363651835230223, -0.9329461621781782], [-2.1490617258514075, 4.984136774171495, -1.2749876052899713], [-0.03682596386063424, 0.04140451190377672, 5.90768085807458]], "pbc": [true, true, true], "a... | 3.874462 | 4.254836 | [
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-0.03432505335472... | 6 | 6 | 0.968814 | 0.284875 | 0.972406 | 0.284692 | mattergen | mattergen_base |
mtgn_3561534_Ag7Sb2 | Ag7 Sb2 | Ag14 Sb4 | C2/m | 12 | 0.002123 | 2025-11-16 00:51:33 | 1,064 | 4.785507 | 5.26308 | 3.648354 | 0.477574 | 1.614726 | 1.137152 | 1.614726 | -27.058862 | 3.524496 | 4.555602 | 4.423967 | -27.813633 | 0.016285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3279688189046865, -0.0071036182074012, 0.0019930760684885], [-2.15562630659172, 4.5357820716888835, -1.4809808665089081], [-0.0041081393520955, 0.0051319326769478, 9.083738668825966]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3279688189046865, -0.007103618207401237, 0.001993076068488545], [-2.15562630659172, 4.5357820716888835, -1.4809808665089081], [-0.004108139352095502, 0.005131932676947769, 9.083738668825966]], "pbc": [true, true, true... | 4.168022 | 4.555602 | [
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0.0419605... | 6 | 6 | 0.534836 | 1.106355 | 0.535904 | 1.105148 | mattergen | mattergen_base |
mtgn_3637458_Ba2I9 | Ba2 I9 | Ba2 I9 | P-1 | 2 | 0.003097 | 2025-11-16 11:54:09 | 1,064 | 0.70501 | 1.895113 | 2.088505 | 1.190103 | 0.193393 | 1.383495 | 1.383495 | -27.891737 | 6.68856 | 0.048493 | 0.064448 | -28.018623 | 0.030643 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.314962112166321, 0.0369208335711331, 0.3107952571364943], [0.1952800892926483, 7.685429816320126, -2.9569134640287955], [0.0274352144375105, 0.0595542566891702, 11.858835848872285]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.314962112166321, 0.03692083357113312, 0.3107952571364943], [0.19528008929264826, 7.685429816320126, -2.9569134640287955], [0.027435214437510482, 0.05955425668917024, 11.858835848872285]], "pbc": [true, true, true], "a... | 2.267167 | 6.68856 | [
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0.075419641... | 1 | 1 | 0.127334 | -0.023017 | 0.125794 | -0.024301 | mattergen | mattergen_base |
mtgn_3240715_Ba2Ge4 | Ba2 Ge4 | Ba4 Ge8 | Imma | 74 | -0.005008 | 2025-11-16 21:42:02 | 1,064 | 5.591243 | 3.862528 | 4.315666 | 1.728714 | 0.453138 | 1.275576 | 1.728714 | -24.326937 | 1.939998 | 2.349303 | 2.089515 | -25.234123 | 0.026598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9760131424992182, 0.0026533489086542, 1.4343800775293476], [1.3793344459116226, 6.2701765363341595, 2.398239665987194], [-0.2204852386740584, 0.1878479826512085, 6.84500257115506]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9760131424992182, 0.0026533489086541964, 1.4343800775293476], [1.3793344459116226, 6.2701765363341595, 2.398239665987194], [-0.22048523867405845, 0.18784798265120847, 6.84500257115506]], "pbc": [true, true, true], "a"... | 2.126272 | 2.349303 | [
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0.074708... | 6 | 6 | 1.207831 | 1.997332 | 1.213538 | 1.989833 | mattergen | mattergen_base |
mtgn_3701075_Ba2H4 | Ba2 H4 | Ba4 H8 | C2/m | 12 | 0.014553 | 2025-11-16 21:44:07 | 1,064 | 2.214479 | 2.225837 | 2.300568 | 0.011357 | 0.074732 | 0.086089 | 0.086089 | -19.67262 | 0.010928 | 0.01222 | 0.01467 | -19.771959 | 0.006961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539250719078231, 0.2572250003746112, -0.5240667725905951], [-1.9705714151922482, 3.493263895152839, -0.0069823863874771], [-0.3407495608083712, -0.1815948475407465, 7.09919157704971]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539250719078231, 0.2572250003746112, -0.5240667725905951], [-1.9705714151922482, 3.493263895152839, -0.0069823863874770645], [-0.3407495608083712, -0.18159484754074645, 7.09919157704971]], "pbc": [true, true, true], "... | 0.012606 | 0.01467 | [
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-0.04476... | 6 | 6 | 0.38566 | 1.484376 | 0.386261 | 1.488426 | mattergen | mattergen_base |
mtgn_1379721_Ba2Cd6 | Ba2 Cd6 | Ba4 Cd12 | Cmcm | 63 | -0.000074 | 2025-11-16 21:30:30 | 1,064 | 4.104505 | 4.161542 | 4.262575 | 0.057037 | 0.101033 | 0.15807 | 0.15807 | -10.639299 | 3.320522 | 4.821974 | 4.118015 | -11.734853 | 0.020328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197027688280358, -0.0145956592083766, 0.0030794482782089], [-2.5805776010444044, 5.897463929031265, 0.0048730296930017], [-0.0114521232061496, -0.0107333120103404, 7.8787595094863345]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197027688280358, -0.014595659208376615, 0.0030794482782088603], [-2.5805776010444044, 5.897463929031265, 0.004873029693001679], [-0.011452123206149592, -0.01073331201034042, 7.8787595094863345]], "pbc": [true, true, t... | 4.086837 | 4.821974 | [
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-0.10... | 6 | 6 | 1.135722 | 2.476643 | 1.140713 | 2.480615 | mattergen | mattergen_base |
mtgn_3668245_Ba1Cl4 | Ba1 Cl4 | Ba2 Cl8 | C2/m | 12 | 0.007305 | 2025-11-16 21:20:19 | 1,064 | 1.650244 | 1.620063 | 1.899535 | 0.030181 | 0.279472 | 0.249291 | 0.279472 | -16.691161 | 0.00206 | 0.001605 | 0.005633 | -16.741814 | 0.008553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.831550704282401, -0.0024827642664832, 0.9000337680307512], [2.3621839729435004, 4.215948096285079, 0.895667705639996], [-0.2047602297461319, -0.1218729465678667, 9.603281077623222]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.831550704282401, -0.002482764266483205, 0.9000337680307512], [2.3621839729435004, 4.215948096285079, 0.895667705639996], [-0.2047602297461319, -0.12187294656786667, 9.603281077623222]], "pbc": [true, true, true], "a":... | 0.003099 | 0.005633 | [
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-0... | 6 | 6 | 0.186662 | 0.015598 | 0.179809 | 0.014082 | mattergen | mattergen_base |
mtgn_2870303_Ba4Tl6 | Ba4 Tl6 | Ba8 Tl12 | C2/m | 12 | 0.00126 | 2025-11-16 19:01:29 | 1,064 | 4.197911 | 4.88366 | 4.759179 | 0.68575 | 0.124481 | 0.561268 | 0.68575 | -24.626321 | 3.117491 | 3.473174 | 3.754555 | -25.655975 | 0.033731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9287953495241, 0.0051584288688068, 1.1428532577938832], [2.3681909848486042, 6.722811093588824, 0.9618829659912695], [-0.1887784915568943, 0.1456173562729857, 12.003773763727768]], "pbc": [true, true, true], "a": 5.05... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9287953495241, 0.005158428868806767, 1.1428532577938832], [2.3681909848486042, 6.722811093588824, 0.9618829659912695], [-0.18877849155689433, 0.14561735627298575, 12.003773763727768]], "pbc": [true, true, true], "a": ... | 3.448407 | 3.754555 | [
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-0.0528488... | 6 | 6 | 0.513167 | 3.164586 | 0.512167 | 3.172479 | mattergen | mattergen_base |
mtgn_990316_B3Se12 | B3 Se12 | B3 Se12 | P1 | 1 | 0.002516 | 2025-11-16 18:10:17 | 1,064 | 2.645341 | 2.196213 | 2.315745 | 0.449129 | 0.119532 | 0.329597 | 0.449129 | -61.456578 | 0.975772 | 0.333392 | 2.2903 | -61.765018 | 0.137728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.106492492865072, 0.154659588418667, -0.819380037193074], [-0.840129120455212, 7.4187951133031, -0.5382378056470847], [-0.3700955177406169, -0.0230613532473235, 10.00420773574762]], "pbc": [true, true, true], "a": 6.16... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.106492492865072, 0.15465958841866698, -0.819380037193074], [-0.840129120455212, 7.4187951133031, -0.5382378056470847], [-0.3700955177406169, -0.023061353247323495, 10.00420773574762]], "pbc": [true, true, true], "a": ... | 1.199821 | 2.2903 | [
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-0.001... | 1 | 1 | 0.817117 | 0.617796 | 0.766846 | 0.599912 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3232857_Ba2Pd1 | Ba2 Pd1 | Ba2 Pd1 | P-3m1 | 164 | -0.002621 | 2025-11-16 18:27:39 | 1,064 | 3.553893 | 3.55162 | 2.986189 | 0.002273 | 0.565431 | 0.567704 | 0.567704 | -10.278896 | 2.117818 | 2.117358 | 2.480871 | -10.249002 | 0.002699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6765551177949485, 5.03834930828e-05, 0.001599409601173], [-2.3391895432127274, 4.052934984144287, 0.0041590794325592], [-0.0006554154568204, -0.0016817699812034, 7.591092325266556]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6765551177949485, 5.0383493082815276e-05, 0.0015994096011729712], [-2.3391895432127274, 4.052934984144287, 0.00415907943255918], [-0.0006554154568203972, -0.0016817699812034233, 7.591092325266556]], "pbc": [true, true... | 2.238683 | 2.480871 | [
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-0.... | 6 | 6 | 0.526098 | 3.789506 | 0.527201 | 3.786042 | mattergen | mattergen_base |
mtgn_3406746_Ba2Al6 | Ba2 Al6 | Ba4 Al12 | Cmcm | 63 | 0.003508 | 2025-11-16 20:38:58 | 1,064 | 5.449688 | 4.664263 | 5.479119 | 0.785425 | 0.814856 | 0.02943 | 0.814856 | -27.979989 | 2.709761 | 2.642111 | 3.14953 | -28.015169 | 0.006216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.613658042608769, 0.0019166612228131, -0.0020210439747461], [-0.0022326860270971, 4.596017480399479, -1.109844614755009], [0.0016917333210852, -0.03211769971467, 9.934590709412559]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.613658042608769, 0.0019166612228131426, -0.0020210439747461225], [-0.002232686027097052, 4.596017480399479, -1.109844614755009], [0.0016917333210852436, -0.032117699714669996, 9.934590709412559]], "pbc": [true, true, ... | 2.833801 | 3.14953 | [
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0.082187412... | 6 | 6 | 0.372641 | 0.902447 | 0.37312 | 0.905042 | mattergen | mattergen_base |
mtgn_1279264_Ba8O4 | Ba8 O4 | Ba8 O4 | Ibam | 72 | -0.000029 | 2025-11-16 18:18:24 | 1,064 | 1.213619 | 0.867051 | 1.204746 | 0.346568 | 0.337695 | 0.008873 | 0.346568 | -55.038091 | 1.360724 | 1.783978 | 1.369749 | -55.047527 | 0.002719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.567389100300556, -0.0192924078188216, 0.261469659795883], [-0.0452439716966303, 6.651305726848231, -4.795559665628442], [0.0787002774957189, -0.0041754499905153, 9.583707898510937]], "pbc": [true, true, true], "a": 9.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.567389100300556, -0.01929240781882161, 0.26146965979588305], [-0.045243971696630296, 6.651305726848231, -4.795559665628442], [0.07870027749571892, -0.004175449990515341, 9.583707898510937]], "pbc": [true, true, true],... | 1.504817 | 1.783978 | [
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-0.105... | 6 | 6 | 0.334335 | 1.628433 | 0.332283 | 1.625042 | mattergen | mattergen_base |
mtgn_3167263_Ba2Bi4 | Ba2 Bi4 | Ba4 Bi8 | Cmcm | 63 | -0.001365 | 2025-11-16 21:01:43 | 1,064 | 4.984934 | 4.215321 | 4.5479 | 0.769613 | 0.332579 | 0.437035 | 0.769613 | -23.019399 | 5.185033 | 0.965158 | 3.363509 | -23.032475 | 0.019756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.399423100504817, -0.0027023913240594, 0.0003038236250753], [-2.6965022986685474, 5.963577244120464, -0.0211838319294693], [-0.0004046010063035, 0.0207262301379726, 7.09044958962135]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.399423100504817, -0.002702391324059417, 0.0003038236250753377], [-2.6965022986685474, 5.963577244120464, -0.02118383192946934], [-0.00040460100630346034, 0.020726230137972562, 7.09044958962135]], "pbc": [true, true, t... | 3.171233 | 5.185033 | [
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-0.01143... | 6 | 6 | 0.511742 | 1.410501 | 0.521651 | 1.4697 | mattergen | mattergen_base |
mtgn_3461787_Ba2Tl5 | Ba2 Tl5 | Ba4 Tl10 | C2/m | 12 | 0.000827 | 2025-11-16 19:15:58 | 1,064 | 4.375867 | 3.503564 | 3.47486 | 0.872303 | 0.028704 | 0.901007 | 0.901007 | -17.026174 | 4.821536 | 3.781449 | 4.236372 | -17.972828 | 0.025295 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.417705424665185, -0.001638448358571, -0.0018446276622787], [-2.709604715646745, 5.7891786302280055, -1.751843403579859], [0.0053314143451281, 0.3635720450246961, 7.99685435002274]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.417705424665185, -0.0016384483585709557, -0.001844627662278659], [-2.709604715646745, 5.7891786302280055, -1.751843403579859], [0.005331414345128085, 0.36357204502469614, 7.99685435002274]], "pbc": [true, true, true],... | 4.279786 | 4.821536 | [
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-0.043... | 6 | 6 | 0.3868 | 2.775772 | 0.387159 | 2.780561 | mattergen | mattergen_base |
mtgn_642301_Ba2As6 | Ba2 As6 | Ba2 As6 | P2_1/m | 11 | -0.000059 | 2025-11-16 20:58:26 | 1,064 | 3.807275 | 3.347946 | 3.621543 | 0.459329 | 0.273597 | 0.185732 | 0.459329 | -36.016353 | 0.672935 | 1.339642 | 1.186538 | -36.472095 | 0.024007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6582521259800975, 0.0367437958953362, -0.0071024491654118], [-0.4373534554203514, 5.672655560016499, -0.0052275821723806], [0.0137246985546475, 0.0091673700023898, 9.025732790299005]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6582521259800975, 0.0367437958953362, -0.0071024491654118295], [-0.43735345542035137, 5.672655560016499, -0.005227582172380643], [0.01372469855464751, 0.009167370002389793, 9.025732790299005]], "pbc": [true, true, tru... | 1.066372 | 1.339642 | [
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0.0609124305... | 1 | 1 | 0.660513 | 1.15325 | 0.662371 | 1.197207 | mattergen | mattergen_base |
mtgn_814878_Ba2F12 | Ba2 F12 | Ba2 F12 | P1 | 1 | 0.001828 | 2025-11-16 21:59:32 | 1,064 | 1.497648 | 3.140919 | 1.65135 | 1.643272 | 1.489569 | 0.153703 | 1.643272 | -48.223638 | 0.006944 | 0.069088 | 0.012535 | -49.504074 | 0.043382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630787433486929, 0.4073936604340029, -0.0131564697126088], [-1.5373491044597507, 7.055941480406774, -0.1406112795786585], [-0.0230543489619005, -0.2042837369154056, 7.22189769443199]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630904355785037, 0.4067262965088105, -0.01305733678211003], [-1.5384680624479168, 7.05665372621663, -0.13976924228179732], [-0.022947302203604587, -0.20341614453479756, 7.221867177700201]], "pbc": [true, true, true], ... | 0.029522 | 0.069088 | [
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-0.197670... | 1 | 1 | 0.440254 | 0.306133 | 0.494527 | 0.360146 | mattergen | dft_band_gap |
mtgn_1321118_Ba6Sn3 | Ba6 Sn3 | Ba6 Sn3 | P-62m | 189 | 0.000641 | 2025-11-16 18:45:58 | 1,064 | 4.334008 | 4.818656 | 4.808751 | 0.484648 | 0.009905 | 0.474743 | 0.484648 | -27.9742 | 2.292624 | 2.623232 | 2.619921 | -28.574387 | 0.006989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.122959464987957, -0.000250696833857, 0.0004695200516085], [0.0009852599759263, 8.212752041589015, -4.756491657695185], [-0.000152380895326, 0.0068863296110415, 9.49299167732451]], "pbc": [true, true, true], "a": 5.122... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.122959464987957, -0.0002506968338570025, 0.00046952005160854737], [0.0009852599759263474, 8.212752041589015, -4.756491657695185], [-0.0001523808953259912, 0.006886329611041529, 9.49299167732451]], "pbc": [true, true, ... | 2.511926 | 2.623232 | [
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-0.009... | 6 | 6 | 0.494988 | 2.711205 | 0.495356 | 2.711946 | mattergen | mattergen_base |
mtgn_2871736_Ba2Al4 | Ba2 Al4 | Ba2 Al4 | P4/nmm | 129 | -0.00201 | 2025-11-16 20:33:15 | 1,064 | 6.656548 | 6.65822 | 4.480386 | 0.001672 | 2.177833 | 2.176161 | 2.177833 | -20.231215 | 2.507554 | 2.508523 | 2.290472 | -20.349606 | 0.008644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640057590904191, 0.0008056462134232, -0.0005929369944389], [-0.0010261145316068, 4.63989648482434, -0.0022788184237132], [0.0003565184636833, 0.0009272762019152, 8.275974971482976]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.641395137613979, 0.0008319033931949482, -0.0005741192970507436], [-0.0010003875824584878, 4.6412105971821385, -0.0022484653874074406], [0.00038965922251524597, 0.0009796840052012615, 8.271895703957291]], "pbc": [true,... | 2.435516 | 2.508523 | [
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0.0612103134... | 6 | 6 | 0.440114 | 1.28045 | 0.435746 | 1.259141 | mattergen | mattergen_base |
mtgn_3385777_Ba8P12 | Ba8 P12 | Ba16 P24 | Cmme | 67 | 0.001991 | 2025-11-16 18:23:00 | 1,064 | 3.562173 | 3.891663 | 3.001767 | 0.329489 | 0.889896 | 0.560407 | 0.889896 | -95.40516 | 1.479757 | 1.050065 | 0.791267 | -97.469826 | 0.035546 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.3758698242238605, -0.0022751907111012, -0.0084613706021042], [-0.0007472321534029, 7.986253803906516, -3.746414805243213], [0.0110652490247634, -0.225150635681012, 9.905432738172612]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.3758698242238605, -0.0022751907111011826, -0.008461370602104203], [-0.0007472321534028803, 7.986253803906516, -3.746414805243213], [0.011065249024763375, -0.22515063568101196, 9.905432738172612]], "pbc": [true, true, ... | 1.10703 | 1.479757 | [
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0.093044195... | 6 | 6 | 0.402573 | 0.59523 | 0.425233 | 0.608836 | mattergen | mattergen_base |
mtgn_3377318_C2Br8 | C2 Br8 | C4 Br16 | Cmcm | 63 | 0.025131 | 2025-11-17 06:27:48 | 1,064 | 1.736925 | 1.737155 | 1.722733 | 0.00023 | 0.014423 | 0.014193 | 0.014423 | -29.384003 | 0.002936 | 0.002936 | 0.002699 | -29.384521 | 0.001451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.848578947863198, 0.0140263816192991, 0.0082568317628074], [-0.5668024960567551, 6.831304660206943, -0.0130465417243403], [-0.0150071886829493, 0.0095925976381254, 8.967441594757744]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.848578947863198, 0.014026381619299116, 0.008256831762807448], [-0.5668024960567551, 6.831304660206943, -0.013046541724340308], [-0.015007188682949325, 0.009592597638125363, 8.967441594757744]], "pbc": [true, true, tru... | 0.002857 | 0.002936 | [
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0.0251... | 6 | 6 | 0.286956 | 0.024831 | 0.291676 | 0.024887 | mattergen | mattergen_base |
mtgn_3638444_Ba6Rh1 | Ba6 Rh1 | Ba12 Rh2 | C2/m | 12 | 0 | 2025-11-17 00:52:35 | 1,064 | 3.211314 | 3.097005 | 3.131026 | 0.114308 | 0.034021 | 0.080287 | 0.114308 | -19.680158 | 2.359393 | 2.525181 | 2.588576 | -19.670969 | 0.004156 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.694656520359837, 0.0165936139242485, 1.3114716786381322], [2.0029876617382545, 6.47936471546699, 3.9034310517935156], [0.0209443641348269, 0.00421926587011, 7.802209607687572]], "pbc": [true, true, true], "a": 7.80563... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.694656520359837, 0.016593613924248456, 1.3114716786381322], [2.0029876617382545, 6.47936471546699, 3.9034310517935156], [0.0209443641348269, 0.004219265870110036, 7.802209607687572]], "pbc": [true, true, true], "a": 7... | 2.49105 | 2.588576 | [
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-0.088885... | 6 | 6 | 0.526692 | 4.731596 | 0.527852 | 4.731499 | mattergen | mattergen_base |
mtgn_1059189_Bi4Se6 | Bi4 Se6 | Bi8 Se12 | C2/m | 12 | 0.001326 | 2025-11-17 03:52:05 | 1,064 | 5.196151 | 5.382448 | 5.400237 | 0.186297 | 0.017789 | 0.204086 | 0.204086 | -40.204308 | 0.756031 | 0.660109 | 1.045639 | -40.291656 | 0.006085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.9072683130877195, -0.0046048546272716, 2.531271167142055], [3.45547961301736, 6.359375708809438, 1.2653101376543217], [0.0089923929609447, 0.0015963924632922, 7.3742875912707175]], "pbc": [true, true, true], "a": 7.35... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.9072683130877195, -0.004604854627271609, 2.531271167142055], [3.45547961301736, 6.359375708809438, 1.2653101376543217], [0.00899239296094475, 0.0015963924632921747, 7.3742875912707175]], "pbc": [true, true, true], "a"... | 0.820593 | 1.045639 | [
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0.0428482905... | 6 | 6 | 0.729294 | 0.181697 | 0.733406 | 0.181672 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_816608_C1F7 | C1 F7 | C1 F7 | Pm | 6 | 0.013483 | 2025-11-17 06:43:50 | 1,064 | 1.760874 | 2.278533 | 1.293589 | 0.517659 | 0.984943 | 0.467285 | 0.984943 | -30.012299 | 0.427174 | 0.508244 | 0.016543 | -30.773115 | 0.045148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.638299415388715, 0.0188586740420957, 0.0175139713304761], [-2.305002146013985, 4.018128058490837, -0.0104608531361937], [-0.0199452880182909, -0.0208486859170694, 6.225501181630331]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.638299415388715, 0.018858674042095666, 0.017513971330476105], [-2.305002146013985, 4.018128058490837, -0.01046085313619372], [-0.019945288018290906, -0.020848685917069384, 6.225501181630331]], "pbc": [true, true, true... | 0.31732 | 0.508244 | [
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-0.2103... | 6 | 6 | 0.303708 | 0.24313 | 0.30561 | 0.236923 | mattergen | dft_band_gap |
mtgn_636900_Ba2S10 | Ba2 S10 | Ba2 S10 | P1 | 1 | 0.003974 | 2025-11-17 02:43:11 | 1,064 | 2.178239 | 2.347247 | 2.599636 | 0.169008 | 0.252389 | 0.421397 | 0.421397 | -52.842868 | 0.046092 | 0.168431 | 0.060047 | -52.760654 | 0.075431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37675984710646, -0.6279813387079872, 0.0280738928103804], [-2.6296383583034886, 11.038124369323379, -0.0476222667166404], [-0.1162908522825131, -0.241416551784095, 8.427859053534602]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37615229436886, -0.6274431976531384, 0.02765653351200677], [-2.6277844452118777, 11.039041229431287, -0.046937426545475655], [-0.11705758343649234, -0.24112136710963908, 8.42659310589795]], "pbc": [true, true, true], ... | 0.091524 | 0.168431 | [
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-0.034... | 6 | 6 | 0.324426 | -0.042642 | 0.324123 | -0.036661 | mattergen | mattergen_base |
mtgn_3320927_Ba1F16 | Ba1 F16 | Ba1 F16 | P1 | 1 | 0.003319 | 2025-11-17 01:53:11 | 1,064 | 1.810238 | 1.532989 | 1.800359 | 0.277249 | 0.26737 | 0.009878 | 0.277249 | -41.433566 | 0.01265 | 0.007436 | 0.013886 | -43.021061 | 0.054681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.042988682425514, 0.5644155559655272, -0.6490692130095717], [-0.876546098910377, 8.995240873730909, -1.2347435975304681], [1.0536426565649353, -0.235266989532499, 6.370144771814784]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.042645726573852, 0.5646353527771605, -0.6468195884757437], [-0.8750213194388818, 8.986427954760272, -1.2274407644178549], [1.0555406817330657, -0.22930759236384712, 6.371555947917247]], "pbc": [true, true, true], "a":... | 0.011324 | 0.013886 | [
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-0.2641873... | 1 | 1 | 0.531991 | 0.421046 | 0.54356 | 0.449922 | mattergen | mattergen_base |
mtgn_3467609_Ba5Cd3 | Ba5 Cd3 | Ba5 Cd3 | P4/mmm | 123 | 0.000243 | 2025-11-17 00:20:08 | 1,064 | 2.964713 | 2.964651 | 2.76078 | 0.000062 | 0.203871 | 0.203933 | 0.203933 | -13.794025 | 3.728354 | 3.728331 | 4.918374 | -14.230956 | 0.014509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285936383589063, -7.74166048787e-05, 0.0007733431134133], [3.17971759312e-05, 4.285978060095035, -0.0002469802956807], [-0.0002458597580948, 0.0038644167126793, 19.781991195938655]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285936383589063, -7.741660487873131e-05, 0.0007733431134133076], [3.17971759311716e-05, 4.285978060095035, -0.0002469802956807414], [-0.0002458597580947976, 0.0038644167126793004, 19.781991195938655]], "pbc": [true, t... | 4.12502 | 4.918374 | [
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-0.1069250... | 6 | 6 | 0.49245 | 4.051842 | 0.492562 | 4.052824 | mattergen | mattergen_base |
mtgn_3682855_Br2F10 | Br2 F10 | Br2 F10 | P2_1 | 4 | -0.000118 | 2025-11-17 05:59:09 | 1,064 | 1.719625 | 1.665865 | 1.716453 | 0.05376 | 0.050587 | 0.003172 | 0.05376 | -32.873284 | 0.003286 | 0.002761 | 0.003175 | -33.585979 | 0.005707 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.324154871804331, 0.0043766843220926, -0.0205384233694398], [0.0411383376768004, 4.962045042442456, -1.4500726176737238], [0.0087288895133856, -0.0141037464885896, 8.236493164977698]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.324154871804331, 0.004376684322092618, -0.020538423369439843], [0.0411383376768004, 4.962045042442456, -1.4500726176737238], [0.008728889513385641, -0.0141037464885896, 8.236493164977698]], "pbc": [true, true, true], ... | 0.003074 | 0.003286 | [
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-0.25... | 6 | 6 | 0.248048 | 1.22054 | 0.246625 | 1.210104 | mattergen | mattergen_base |
mtgn_3277007_Ba2I6 | Ba2 I6 | Ba2 I6 | P2_1/m | 11 | 0.002961 | 2025-11-17 01:35:18 | 1,064 | 1.986434 | 1.912733 | 1.964007 | 0.073701 | 0.051274 | 0.022427 | 0.073701 | -23.664388 | 0.004556 | 0.006901 | 0.004939 | -23.569674 | 0.02863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.960860483895596, -0.0003856127269686, 0.0090298825663241], [0.0013125994755985, 6.421147654802818, -0.8927826533688766], [-0.0071881037373117, 0.1212992160046679, 12.419343990932788]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.960860483895596, -0.0003856127269686184, 0.009029882566324096], [0.0013125994755985126, 6.421147654802818, -0.8927826533688766], [-0.0071881037373117225, 0.12129921600466789, 12.419343990932788]], "pbc": [true, true, ... | 0.005465 | 0.006901 | [
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0.0690338... | 1 | 1 | 0.078036 | 0.029449 | 0.074657 | 0.029508 | mattergen | mattergen_base |
mtgn_3399033_Ba8Pd2 | Ba8 Pd2 | Ba8 Pd2 | P-1 | 2 | 0.000325 | 2025-11-17 00:17:36 | 1,064 | 3.341852 | 3.33092 | 3.299881 | 0.010933 | 0.031038 | 0.041971 | 0.041971 | -28.346733 | 3.097414 | 3.098649 | 3.034488 | -28.146435 | 0.012557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.815087610811823, -0.0047101812074969, 2.3934584112619848], [0.989038261890815, 7.055567805010218, -3.629944156190044], [0.0001694053385441, -0.0453935712811122, 8.80480626071546]], "pbc": [true, true, true], "a": 9.13... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.815087610811823, -0.004710181207496902, 2.3934584112619848], [0.989038261890815, 7.055567805010218, -3.629944156190044], [0.00016940533854411445, -0.045393571281112245, 8.80480626071546]], "pbc": [true, true, true], "... | 3.07685 | 3.098649 | [
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-0.10152... | 6 | 6 | 0.489623 | 4.600558 | 0.490113 | 4.599267 | mattergen | mattergen_base |
mtgn_3076985_Ca6Au4 | Ca6 Au4 | Ca6 Au4 | P4/mbm | 127 | 0.000857 | 2025-11-17 07:05:12 | 1,064 | 3.714441 | 3.270281 | 3.268917 | 0.44416 | 0.001364 | 0.445524 | 0.445524 | -31.601998 | 3.344514 | 4.425262 | 4.425915 | -32.146206 | 0.018532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190039065835034, -0.0004723250905102, -0.0002032259501372], [0.0010261183758038, 8.136169876010085, 0.0010841706491065], [0.0003061931510539, -0.0008121677190628, 8.136923019848092]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190039065835034, -0.00047232509051015547, -0.0002032259501371938], [0.001026118375803751, 8.136169876010085, 0.0010841706491064836], [0.00030619315105389516, -0.0008121677190627781, 8.136923019848092]], "pbc": [true, ... | 4.06523 | 4.425915 | [
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0.03138... | 6 | 6 | 0.6204 | 3.984137 | 0.616692 | 3.984072 | mattergen | mattergen_base |
mtgn_3565483_Ba8P8 | Ba8 P8 | Ba8 P8 | Pnma | 62 | -0.000011 | 2025-11-17 02:11:41 | 1,064 | 3.020933 | 4.141619 | 3.143486 | 1.120686 | 0.998133 | 0.122553 | 1.120686 | -74.357396 | 0.273376 | 0.779043 | 0.295134 | -74.398727 | 0.023713 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.249099106830373, -0.0053904161797829, 0.0224820348152841], [0.0043238472131216, 6.6875991801464885, 0.0093550217993438], [-0.0277207939510627, -0.012492025849144, 9.74743836370904]], "pbc": [true, true, true], "a": 8.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.249099106830373, -0.005390416179782873, 0.022482034815284085], [0.004323847213121635, 6.6875991801464885, 0.00935502179934377], [-0.027720793951062715, -0.012492025849143978, 9.74743836370904]], "pbc": [true, true, tr... | 0.449184 | 0.779043 | [
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0.0707384... | 6 | 6 | 0.294734 | 0.604181 | 0.28759 | 0.606705 | mattergen | mattergen_base |
mtgn_815235_Be4H8 | Be4 H8 | Be4 H8 | P4_12_12 | 92 | 0.001203 | 2025-11-17 03:24:58 | 1,064 | 1.91724 | 1.913637 | 1.840898 | 0.003602 | 0.072739 | 0.076342 | 0.076342 | -42.683917 | 0.002738 | 0.002717 | 0.002146 | -42.417767 | 0.012423 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.086266217449701, 0.0058550387600076, 0.0012143296666902], [-0.0082026572091249, 4.101506836536245, 0.00055833105631], [-0.0015820939775634, 0.0013115824642533, 5.398413937974872]], "pbc": [true, true, true], "a": 4.08... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.086266217449701, 0.0058550387600076245, 0.0012143296666901672], [-0.00820265720912492, 4.101506836536245, 0.0005583310563099876], [-0.0015820939775633824, 0.0013115824642532703, 5.398413937974872]], "pbc": [true, true... | 0.002534 | 0.002738 | [
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-0.053... | 6 | 6 | 0.122628 | 0.134702 | 0.123737 | 0.131354 | mattergen | dft_band_gap |
mtgn_3480533_Ca10Hg6 | Ca10 Hg6 | Ca10 Hg6 | P6_3/mcm | 193 | -0.000004 | 2025-11-17 07:33:37 | 1,064 | 2.563028 | 3.327763 | 3.328687 | 0.764735 | 0.000924 | 0.765659 | 0.765659 | -27.306412 | 4.133354 | 4.332009 | 4.332038 | -28.873035 | 0.003281 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.719050683201991, 0.0009447545182162, 0.0003329000124485], [-0.0009221973744872, 8.042870561979907, -4.64292544336895], [-0.0004522397027881, 0.0005383712731364, 9.2870166236913]], "pbc": [true, true, true], "a": 6.719... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.719050683201991, 0.0009447545182162146, 0.00033290001244849705], [-0.0009221973744872126, 8.042870561979907, -4.64292544336895], [-0.0004522397027880746, 0.0005383712731364015, 9.2870166236913]], "pbc": [true, true, t... | 4.2658 | 4.332038 | [
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0.0123... | 6 | 6 | 0.822288 | 2.919756 | 0.821927 | 2.919698 | mattergen | mattergen_base |
mtgn_3169204_Ba2Se6 | Ba2 Se6 | Ba4 Se12 | Imm2 | 44 | 0.000623 | 2025-11-17 03:18:29 | 1,064 | 3.054429 | 3.318713 | 2.251379 | 0.264284 | 1.067334 | 0.803051 | 1.067334 | -32.696924 | 0.189577 | 0.225735 | 1.017599 | -32.896812 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.695237464725051, -0.0942924607794853, 3.894819309498203], [0.8222655956883728, 5.630361123973911, 3.9049434282066553], [0.0578566719325685, 0.0369159571647887, 7.874769132699863]], "pbc": [true, true, true], "a": 6.90... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.695237464725051, -0.0942924607794853, 3.894819309498203], [0.8222655956883728, 5.630361123973911, 3.9049434282066553], [0.05785667193256853, 0.03691595716478869, 7.874769132699863]], "pbc": [true, true, true], "a": 6.... | 0.477637 | 1.017599 | [
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0.048... | 1 | 1 | 0.591999 | 0.233003 | 0.693331 | 0.280098 | mattergen | mattergen_base |
mtgn_813649_C2F8 | C2 F8 | C2 F8 | I-42m | 121 | 0.000088 | 2025-11-17 06:25:05 | 1,064 | 1.331916 | 1.331841 | 1.33139 | 0.000075 | 0.000451 | 0.000526 | 0.000526 | -51.168781 | 0.000263 | 0.000263 | 0.000263 | -51.83387 | 0.001061 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.961386843890872, 0.0288150622188226, 0.0001423498098042], [-0.925386944593801, 4.86687951157314, 0.0064092823175795], [-0.0017201827084937, -0.002201849167903, 6.099859811343016]], "pbc": [true, true, true], "a": 4.96... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.961386843890872, 0.0288150622188226, 0.00014234980980422064], [-0.925386944593801, 4.86687951157314, 0.006409282317579535], [-0.0017201827084937086, -0.0022018491679029755, 6.099859811343016]], "pbc": [true, true, tru... | 0.000263 | 0.000263 | [
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-0.15854985... | 6 | 6 | 0.103909 | 0.132993 | 0.103933 | 0.133045 | mattergen | dft_band_gap |
mtgn_3271352_Ca8Bi6 | Ca8 Bi6 | Ca16 Bi12 | I-43d | 220 | 0.000008 | 2025-11-17 07:23:24 | 1,064 | 3.136128 | 3.134423 | 3.135794 | 0.001706 | 0.001371 | 0.000335 | 0.001706 | -50.504173 | 0.730343 | 0.729113 | 0.73007 | -51.434395 | 0.000984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.913491928509525, 0.0072370295038031, -2.796992043738121], [-3.9659788718051674, 6.847908074043969, -2.8006989948655847], [-0.0001139970287262, 0.0002724140202257, 8.392722824487821]], "pbc": [true, true, true], "a": 8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.913491928509525, 0.007237029503803059, -2.796992043738121], [-3.9659788718051674, 6.847908074043969, -2.8006989948655847], [-0.00011399702872617247, 0.0002724140202257362, 8.392722824487821]], "pbc": [true, true, true... | 0.729842 | 0.730343 | [
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0.02849... | 6 | 6 | 0.11956 | 1.823473 | 0.119509 | 1.82375 | mattergen | mattergen_base |
mtgn_1040105_Be1Te3 | Be1 Te3 | Be1 Te3 | P3m1 | 156 | 0.054953 | 2025-11-17 03:42:09 | 1,064 | 2.959628 | 2.958191 | 6.936243 | 0.001437 | 3.978051 | 3.976615 | 3.978051 | -12.926685 | 1.900763 | 1.891612 | 2.297425 | -12.860614 | 0.025505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019441717870949, -0.017049678717393, -0.0033509916170244], [-1.9974409541637537, 3.486453970442386, 0.0078473329393746], [-0.0106616381479348, -0.0206470969072249, 8.440332267842152]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019441717870949, -0.017049678717392984, -0.0033509916170244326], [-1.9974409541637537, 3.486453970442386, 0.007847332939374566], [-0.01066163814793478, -0.020647096907224927, 8.440332267842152]], "pbc": [true, true, t... | 2.029933 | 2.297425 | [
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0.0489177477... | 1 | 1 | 0.669951 | 1.071045 | 0.667409 | 1.039306 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_582331_Ba2Te6 | Ba2 Te6 | Ba2 Te6 | Pc | 7 | 0.003825 | 2025-11-17 02:57:41 | 1,064 | 3.688491 | 3.441405 | 3.441183 | 0.247087 | 0.000221 | 0.247308 | 0.247308 | -29.516686 | 0.631559 | 0.266955 | 0.425609 | -29.307989 | 0.103406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.793679164599321, 0.2273020164924559, 0.0208274573875494], [-0.0474218750093008, 6.64686796002038, 0.0032083687340035], [-0.0275261111047493, -0.001088071122267, 8.181476404868821]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.793679164599321, 0.22730201649245593, 0.020827457387549438], [-0.0474218750093008, 6.64686796002038, 0.0032083687340035117], [-0.02752611110474932, -0.0010880711222669653, 8.181476404868821]], "pbc": [true, true, true... | 0.441374 | 0.631559 | [
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0.072726... | [
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0.07755629026130... | 1 | 1 | 0.454995 | 0.698311 | 0.595438 | 0.848766 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_751730_Ca2Br6 | Ca2 Br6 | Ca2 Br6 | P2_1/m | 11 | 0.003389 | 2025-11-17 07:50:47 | 1,064 | 1.86661 | 1.667904 | 1.599938 | 0.198705 | 0.067966 | 0.266671 | 0.266671 | -25.851026 | 0.005572 | 0.002128 | 0.001688 | -26.068626 | 0.003681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.753617109599778, 0.0004722396643196, 2.27674170324e-05], [0.0008649486237471, 7.182474154873134, -1.3857013047701734], [0.0068794360704872, 0.1371307149967654, 10.631574098958815]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.753617109599778, 0.0004722396643195915, 2.276741703242356e-05], [0.0008649486237471385, 7.182474154873134, -1.3857013047701734], [0.006879436070487162, 0.13713071499676535, 10.631574098958815]], "pbc": [true, true, tr... | 0.003129 | 0.005572 | [
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0.00829... | 6 | 6 | 0.230323 | -0.030157 | 0.226903 | -0.029971 | mattergen | mattergen_base |
mtgn_3542911_Cd4S4 | Cd4 S4 | Cd4 S4 | Pc | 7 | 0.009056 | 2025-11-17 09:09:27 | 1,064 | 2.238552 | 2.265396 | 2.295309 | 0.026844 | 0.029913 | 0.056757 | 0.056757 | -24.021238 | 0.366353 | 0.401894 | 0.222584 | -24.709238 | 0.00233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.017227793812565, 0.0068718698204617, 0.0268419428698011], [-0.9149023284769582, 6.610665209297156, 0.0101346107596115], [-0.02873744142723, -0.0132439630148566, 7.649494720091646]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.017227793812565, 0.00687186982046173, 0.026841942869801086], [-0.9149023284769582, 6.610665209297156, 0.010134610759611522], [-0.028737441427230007, -0.01324396301485664, 7.649494720091646]], "pbc": [true, true, true]... | 0.330277 | 0.401894 | [
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-0.0216... | 6 | 6 | 0.051849 | 0.129955 | 0.051482 | 0.129328 | mattergen | mattergen_base |
mtgn_3175083_Ca1I2 | Ca1 I2 | Ca3 I6 | R-3m | 166 | -0.00002 | 2025-11-17 08:06:31 | 1,064 | 1.919692 | 1.922451 | 1.863441 | 0.002759 | 0.05901 | 0.056251 | 0.05901 | -9.899427 | 0.004193 | 0.004213 | 0.003569 | -9.942421 | 0.003958 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428512218975082, -0.0013323019442543, 1.1876088225480075], [2.059474630371397, 3.921607403687363, 1.1872828394696975], [0.0106011743235239, 0.010509504463305, 8.741938210300045]], "pbc": [true, true, true], "a": 4.584... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428512218975082, -0.0013323019442542886, 1.1876088225480075], [2.059474630371397, 3.921607403687363, 1.1872828394696975], [0.010601174323523886, 0.010509504463304951, 8.741938210300045]], "pbc": [true, true, true], "a... | 0.003992 | 0.004213 | [
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0.06530... | 1 | 1 | 0.056871 | 0.004488 | 0.05878 | 0.004434 | mattergen | mattergen_base |
mtgn_574470_Ba2P6 | Ba2 P6 | Ba2 P6 | P2_1/m | 11 | 0.002672 | 2025-11-17 01:59:57 | 1,064 | 2.779035 | 2.542351 | 3.018996 | 0.236683 | 0.476645 | 0.239961 | 0.476645 | -40.522367 | 0.412229 | 1.036894 | 0.965834 | -41.158447 | 0.020591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634289060190843, 0.0913080214778944, 0.0037824337546405], [-0.301672826083013, 5.553943485334211, 0.0087631128804626], [-0.004649312990254, -0.0147132541856716, 8.338539755718486]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634289060190843, 0.09130802147789437, 0.003782433754640472], [-0.301672826083013, 5.553943485334211, 0.008763112880462576], [-0.00464931299025397, -0.014713254185671562, 8.338539755718486]], "pbc": [true, true, true],... | 0.804986 | 1.036894 | [
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0.0726624... | 6 | 6 | 0.386692 | 0.415423 | 0.387768 | 0.412272 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_671950_Ba2Bi6 | Ba2 Bi6 | Ba2 Bi6 | P6_3/mmc | 194 | -0.002277 | 2025-11-17 00:39:26 | 1,064 | 3.1024 | 5.13522 | 5.156856 | 2.03282 | 0.021637 | 2.054457 | 2.054457 | -30.353229 | 6.952876 | 4.519378 | 4.535137 | -30.951546 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.878693047060614, -0.00119494371258, -0.0033161392137353], [0.0013174685695219, 6.447030331284004, -3.716064226662848], [0.0031936537645796, -0.0097943232465233, 7.451945003199448]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.878693047060614, -0.0011949437125800396, -0.0033161392137352587], [0.00131746856952191, 6.447030331284004, -3.716064226662848], [0.0031936537645796187, -0.009794323246523266, 7.451945003199448]], "pbc": [true, true, t... | 5.335797 | 6.952876 | [
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0.00383459... | 6 | 6 | 0.503775 | 1.707494 | 0.503775 | 1.707494 | mattergen | mattergen_base |
mtgn_3560331_Ba2S6 | Ba2 S6 | Ba4 S12 | C2/c | 15 | 0.002395 | 2025-11-17 02:14:42 | 1,064 | 2.205071 | 2.233107 | 2.152196 | 0.028035 | 0.08091 | 0.052875 | 0.08091 | -36.700535 | 0.027187 | 0.029421 | 0.060403 | -36.868271 | 0.015795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.382194851134866, -0.257781012062385, -0.7432880557783416], [-1.1153047752273182, 6.281615345173471, -0.7493538289871442], [0.1729607373144322, 0.1628842913011212, 6.448896020908664]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.382194851134866, -0.25778101206238496, -0.7432880557783416], [-1.1153047752273182, 6.281615345173471, -0.7493538289871442], [0.17296073731443218, 0.16288429130112123, 6.448896020908664]], "pbc": [true, true, true], "a... | 0.039004 | 0.060403 | [
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-0.009... | 6 | 6 | 0.3175 | -0.040196 | 0.318765 | -0.039677 | mattergen | mattergen_base |
mtgn_656658_Ca2S6 | Ca2 S6 | Ca4 S12 | C2/c | 15 | 0.015123 | 2025-11-17 08:22:16 | 1,064 | 2.797872 | 2.624971 | 2.198895 | 0.172901 | 0.426076 | 0.598977 | 0.598977 | -36.05818 | 0.038601 | 0.043296 | 0.025285 | -36.221191 | 0.017613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.973645525900254, -0.2617816821022197, 2.0787519513507626], [-1.4163719297383728, 5.1170015163869165, 0.940943154974684], [0.0838064562981641, -0.231637842089416, 7.753294583893725]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.973645525900254, -0.26178168210221975, 2.0787519513507626], [-1.4163719297383728, 5.1170015163869165, 0.940943154974684], [0.08380645629816406, -0.23163784208941604, 7.753294583893725]], "pbc": [true, true, true], "a"... | 0.035727 | 0.043296 | [
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0.0... | 6 | 6 | 0.210147 | -0.06293 | 0.207545 | -0.062542 | mattergen | mattergen_base |
mtgn_3276220_Ca1I7 | Ca1 I7 | Ca1 I7 | P-1 | 2 | 0.00865 | 2025-11-17 08:36:07 | 1,064 | 2.967074 | 2.830085 | 1.660359 | 0.136989 | 1.169726 | 1.306715 | 1.306715 | -16.72927 | 0.728647 | 0.774712 | 0.246965 | -17.112312 | 0.03841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1891777059925515, -0.2726493077091645, 2.2317796144196875], [2.07907124740607, 7.7663636454191485, 2.7077201861447016], [0.2761083791969173, 0.1665851292464605, 8.737476118096566]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1891777059925515, -0.2726493077091645, 2.2317796144196875], [2.07907124740607, 7.7663636454191485, 2.7077201861447016], [0.27610837919691733, 0.1665851292464605, 8.737476118096566]], "pbc": [true, true, true], "a": 6.... | 0.583441 | 0.774712 | [
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0.0853920... | [
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0.08744... | 1 | 1 | 0.174628 | -0.112342 | 0.183699 | -0.114892 | mattergen | mattergen_base |
mtgn_2939378_Ba6Bi4 | Ba6 Bi4 | Ba6 Bi4 | P4/mbm | 127 | -0.000807 | 2025-11-16 23:14:04 | 1,064 | 3.721015 | 3.725484 | 3.725395 | 0.00447 | 0.000089 | 0.004381 | 0.00447 | -35.361459 | 1.479274 | 0.602606 | 0.602553 | -36.145184 | 0.014395 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.877096215421911, 0.0004681844814299, -0.000146487978833], [-0.0010518908588466, 9.690291266412258, 0.0013299596104493], [0.0003217961997072, -0.0017241277303421, 9.690514491860048]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.877096215421911, 0.0004681844814298713, -0.00014648797883304326], [-0.0010518908588465793, 9.690291266412258, 0.001329959610449262], [0.00032179619970717664, -0.0017241277303421069, 9.690514491860048]], "pbc": [true, ... | 0.894811 | 1.479274 | [
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-0.055... | 6 | 6 | 0.359326 | 1.920103 | 0.355362 | 1.918325 | mattergen | mattergen_base |
mtgn_670336_Ca4Cl8 | Ca4 Cl8 | Ca4 Cl8 | Pnma | 62 | -0.000006 | 2025-11-17 07:59:12 | 1,064 | 1.68006 | 1.645996 | 1.665504 | 0.034065 | 0.019508 | 0.014557 | 0.034065 | -51.230761 | 0.001607 | 0.001458 | 0.001531 | -51.465843 | 0.00236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.164060539900352, -0.000320041605236, -0.0008409644231342], [-0.0001870935143679, 6.724430819938045, 0.0305171667214841], [0.003732817343808, -0.0159192027034323, 13.226365135850354]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.164060539900352, -0.0003200416052360239, -0.0008409644231342254], [-0.00018709351436792577, 6.724430819938045, 0.0305171667214841], [0.0037328173438080487, -0.015919202703432313, 13.226365135850354]], "pbc": [true, tr... | 0.001532 | 0.001607 | [
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mtgn_3646645_Br2Cl2 | Br2 Cl2 | Br4 Cl4 | Cmcm | 63 | 0.000878 | 2025-11-17 05:41:35 | 1,064 | 1.742019 | 1.807911 | 2.698417 | 0.065892 | 0.890506 | 0.956397 | 0.956397 | -7.150651 | 0.005568 | 0.006444 | 0.025533 | -7.289895 | 0.002741 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.841663831167107, -0.030199766769543, -0.0003789925746568], [-0.6365966666576607, 4.78753122737899, -0.0059818515586912], [0.004875059826123, 0.008056188426508, 7.568217042925624]], "pbc": [true, true, true], "a": 4.84... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.841663831167107, -0.030199766769543005, -0.00037899257465679224], [-0.6365966666576607, 4.78753122737899, -0.005981851558691217], [0.004875059826123, 0.008056188426507987, 7.568217042925624]], "pbc": [true, true, true... | 0.012515 | 0.025533 | [
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-0.0504... | 6 | 6 | 1.196416 | 0.002285 | 1.192655 | 0.00349 | mattergen | mattergen_base |
mtgn_1034432_Bi2Se6 | Bi2 Se6 | Bi4 Se12 | C2/m | 12 | 0.003899 | 2025-11-17 05:34:24 | 1,064 | 5.211599 | 4.168145 | 4.473454 | 1.043454 | 0.305309 | 0.738145 | 1.043454 | -30.086356 | 1.335128 | 0.972387 | 0.719299 | -30.171513 | 0.027046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.981945595359573, 0.0060220884478588, 0.9406480924862191], [1.5520907474315546, 7.229939092439396, 2.259133017328974], [-0.0057973382867638, 0.0031814976903533, 8.928530727677636]], "pbc": [true, true, true], "a": 4.09... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.981945595359573, 0.006022088447858817, 0.9406480924862191], [1.5520907474315546, 7.229939092439396, 2.259133017328974], [-0.0057973382867637525, 0.0031814976903532773, 8.928530727677636]], "pbc": [true, true, true], "... | 1.008938 | 1.335128 | [
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0.0460912... | 1 | 1 | 0.86576 | 0.209281 | 0.926102 | 0.207485 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_653639_Ba6Rh2 | Ba6 Rh2 | Ba6 Rh2 | P6_3/mcm | 193 | -0.000473 | 2025-11-16 23:54:06 | 1,064 | 3.895346 | 2.871212 | 2.868084 | 1.024134 | 0.003128 | 1.027262 | 1.027262 | -27.201011 | 1.808209 | 2.536525 | 2.540494 | -27.546747 | 0.051033 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.320370635344434, -0.0014315980967323, 0.0027607596083505], [0.0017336849627799, 6.91056655486693, -3.984806980407712], [-0.0025396068767937, -0.0075153212351308, 7.978090423191323]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.320370635344434, -0.00143159809673229, 0.0027607596083505065], [0.0017336849627798522, 6.91056655486693, -3.984806980407712], [-0.0025396068767936943, -0.007515321235130831, 7.978090423191323]], "pbc": [true, true, tr... | 2.295076 | 2.540494 | [
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-0.0700... | 6 | 6 | 0.626388 | 3.988977 | 0.640852 | 3.987997 | mattergen | mattergen_base |
mtgn_3415797_Be4Cl8 | Be4 Cl8 | Be2 Cl4 | P-1 | 2 | 0.000025 | 2025-11-17 03:13:28 | 1,064 | 1.560161 | 1.583699 | 1.587829 | 0.023538 | 0.00413 | 0.027669 | 0.027669 | -46.982854 | 0.000993 | 0.001073 | 0.001071 | -46.909473 | 0.001173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.608103788326954, -0.0273118181625221, 1.384677204250718], [1.701732613418717, 6.972865464926202, 1.688715082621055], [-0.0255078971662822, -0.0608644112306722, 9.265967411148578]], "pbc": [true, true, true], "a": 5.77... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.608103788326954, -0.027311818162522056, 1.384677204250718], [1.701732613418717, 6.972865464926202, 1.688715082621055], [-0.025507897166282174, -0.060864411230672176, 9.265967411148578]], "pbc": [true, true, true], "a"... | 0.001046 | 0.001073 | [
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-0.0351... | 6 | 6 | 0.050619 | -0.032309 | 0.049695 | -0.032433 | mattergen | mattergen_base |
mtgn_670503_Ba3Sb2 | Ba3 Sb2 | Ba3 Sb2 | P-3m1 | 164 | 0.007206 | 2025-11-16 23:35:39 | 1,064 | 3.81833 | 3.818369 | 3.616468 | 0.00004 | 0.201901 | 0.201862 | 0.201901 | -19.056232 | 0.520712 | 0.520523 | 0.523107 | -19.046389 | 0.004698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.987534881740197, -0.0074603018976729, 0.0037325229057932], [-2.988326864414017, 5.190616784379414, -0.0029556562325565], [-0.0034473739368437, 0.0009246646259501, 7.546603708796527]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.987534881740197, -0.007460301897672949, 0.0037325229057932224], [-2.988326864414017, 5.190616784379414, -0.0029556562325564863], [-0.0034473739368437225, 0.0009246646259501131, 7.546603708796527]], "pbc": [true, true,... | 0.521447 | 0.523107 | [
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-0.028464076... | 1 | 1 | 0.218692 | 1.056174 | 0.217595 | 1.054234 | mattergen | mattergen_base |
mtgn_869719_Ba8Pt2 | Ba8 Pt2 | Ba8 Pt2 | P2/c | 13 | -0.000084 | 2025-11-17 00:17:04 | 1,064 | 3.206045 | 3.144836 | 3.266317 | 0.061209 | 0.121482 | 0.060272 | 0.121482 | -31.502166 | 3.129557 | 3.206352 | 3.301807 | -31.295345 | 0.007384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.456482509192843, 0.032715399656382, -0.0015055023428094], [0.126295393414791, 7.991812921469603, -0.0017641136908739], [-0.000845663575161, 0.0041806591570766, 9.120724535115084]], "pbc": [true, true, true], "a": 7.45... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.456482509192843, 0.03271539965638203, -0.0015055023428093548], [0.126295393414791, 7.991812921469603, -0.0017641136908738955], [-0.0008456635751610369, 0.004180659157076601, 9.120724535115084]], "pbc": [true, true, tr... | 3.212572 | 3.301807 | [
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-0.072241... | 6 | 6 | 0.573363 | 5.05688 | 0.573344 | 5.051897 | mattergen | mattergen_base |
mtgn_986486_Cd2S4 | Cd2 S4 | Cd2 S4 | Pnnm | 58 | 0.017761 | 2025-11-17 09:09:31 | 1,064 | 3.144325 | 3.272233 | 2.844419 | 0.127908 | 0.427814 | 0.299906 | 0.427814 | -19.793585 | 0.258418 | 0.104928 | 0.022799 | -20.160686 | 0.008293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.147459926125618, -0.000142652810323, 0.0017560677106129], [0.0014227120241844, 5.020654896885138, 0.0028581624342938], [0.0004590745242961, -0.003136362461162, 6.449872463225076]], "pbc": [true, true, true], "a": 4.14... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.147459926125618, -0.00014265281032300328, 0.0017560677106128802], [0.0014227120241844388, 5.020654896885138, 0.0028581624342938336], [0.00045907452429607776, -0.0031363624611619612, 6.449872463225076]], "pbc": [true, ... | 0.128715 | 0.258418 | [
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-0.023... | 6 | 6 | 0.074106 | 0.046396 | 0.076951 | 0.046099 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1280184_Ba1Br7 | Ba1 Br7 | Ba1 Br7 | P-1 | 2 | 0.008689 | 2025-11-17 00:56:01 | 1,064 | 2.309893 | 1.922091 | 1.970086 | 0.387802 | 0.047995 | 0.339807 | 0.387802 | -19.754836 | 0.070047 | 0.033687 | 0.062764 | -19.71924 | 0.015735 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1048440445240315, -0.0310057714215261, 1.497552493027793], [0.139719790842365, 8.325682168379048, 1.5642410676873622], [-0.0278949722621935, -0.0761579658528689, 7.5662544111543415]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.104469754256565, -0.03108249343644267, 1.4977534422503846], [0.1396917423190821, 8.326341059585717, 1.5640987601043501], [-0.027825212823898895, -0.0764414116743113, 7.5670368994123836]], "pbc": [true, true, true], "a... | 0.055499 | 0.070047 | [
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0.0328... | [
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0.03... | 6 | 6 | 0.68554 | -0.038158 | 0.681407 | -0.040863 | mattergen | mattergen_base |
mtgn_3261682_Ba4Br8 | Ba4 Br8 | Ba4 Br8 | Pnma | 62 | 0.001119 | 2025-11-17 00:45:41 | 1,064 | 1.821677 | 1.831941 | 1.816785 | 0.010264 | 0.015156 | 0.004892 | 0.015156 | -47.350336 | 0.002553 | 0.002647 | 0.002587 | -47.303791 | 0.007829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.99998219502719, -0.0012259096238777, 0.0012354261663918], [0.0019928448731458, 8.365945699815875, 0.0307787966639165], [-0.0032764045295371, -0.0360181859962372, 12.107459321137732]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.99998219502719, -0.0012259096238777488, 0.001235426166391839], [0.0019928448731458123, 8.365945699815875, 0.030778796663916533], [-0.0032764045295370506, -0.03601818599623716, 12.107459321137732]], "pbc": [true, true,... | 0.002596 | 0.002647 | [
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0.005... | 6 | 6 | 0.061263 | 0.058844 | 0.061463 | 0.058835 | mattergen | mattergen_base |
mtgn_987404_Be3As5 | Be3 As5 | Be3 As5 | P-43m | 215 | -0.0074 | 2025-11-17 02:57:40 | 1,064 | 2.179142 | 2.187803 | 2.169671 | 0.008661 | 0.018133 | 0.009472 | 0.018133 | -35.108858 | 1.246821 | 1.244582 | 1.249268 | -35.12915 | 0.000655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3210019576673, -0.0007307073649123, 0.000341964063501], [0.0004277700601876, 5.3224428457295545, 0.0003117525741585], [0.0022087408437484, 0.0003024771167313, 5.319301286059752]], "pbc": [true, true, true], "a": 5.321... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3210019576673, -0.0007307073649123048, 0.00034196406350104713], [0.0004277700601876133, 5.3224428457295545, 0.0003117525741585345], [0.0022087408437484416, 0.00030247711673128506, 5.319301286059752]], "pbc": [true, tr... | 1.24689 | 1.249268 | [
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0.037068311... | 6 | 6 | 0.164694 | 0.239649 | 0.165172 | 0.239892 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1040975_Bi4S6 | Bi4 S6 | Bi4 S6 | P2_1/m | 11 | -0.001189 | 2025-11-17 03:47:36 | 1,064 | 3.859604 | 3.551675 | 3.696853 | 0.307929 | 0.145178 | 0.162751 | 0.307929 | -43.853449 | 0.060356 | 0.053806 | 0.053099 | -43.90736 | 0.009935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0802451596765135, -1.79584076113e-05, 0.0016382526009218], [0.0023979420274866, 6.138240730612785, -3.95267678893463], [-0.0055528263896527, -0.0108757909483125, 12.274161661934366]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.08115598168635, -1.8052615407076765e-05, 0.0016368331167327375], [0.0024000232676890604, 6.139037079208918, -3.9534465595149495], [-0.00555935058922775, -0.010788244169992574, 12.276690158219948]], "pbc": [true, true,... | 0.055754 | 0.060356 | [
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0.0142706... | 6 | 6 | 0.312315 | 0.103301 | 0.310387 | 0.102445 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_985045_Bi3Br8 | Bi3 Br8 | Bi3 Br8 | P-1 | 2 | 0.003506 | 2025-11-17 04:21:49 | 1,064 | 2.251661 | 2.055684 | 2.093296 | 0.195977 | 0.037612 | 0.158365 | 0.195977 | -31.947027 | 0.336862 | 0.258333 | 0.2594 | -32.477398 | 0.022663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.877594069656053, 0.022737762361924, 2.6076240342414185], [2.0436464952709748, 6.438202956395962, 4.9550427678657405], [-0.0027424502893478, 0.0645573751188418, 10.320180000140086]], "pbc": [true, true, true], "a": 7.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.877594069656053, 0.02273776236192404, 2.6076240342414185], [2.0436464952709748, 6.438202956395962, 4.9550427678657405], [-0.0027424502893477532, 0.06455737511884176, 10.320180000140086]], "pbc": [true, true, true], "a... | 0.284865 | 0.336862 | [
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0.003261... | [
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0.00209... | 6 | 6 | 0.209146 | -0.076071 | 0.211725 | -0.076235 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2879816_Be4Pt6 | Be4 Pt6 | Be4 Pt6 | I4/mmm | 139 | -0.000831 | 2025-11-17 02:55:40 | 1,064 | 2.682796 | 3.626434 | 2.508031 | 0.943637 | 1.118403 | 0.174765 | 1.118403 | -58.217725 | 3.576492 | 2.410398 | 3.976785 | -57.879669 | 0.007161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.952932297190694, -0.0003292601502443, -0.0009059746877171], [9.55923056177e-05, 3.8369754339178583, -0.9501368079580792], [0.0013727703021688, -0.0078122720235806, 8.196434896306538]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.952932297190694, -0.00032926015024425714, -0.0009059746877170708], [9.559230561767567e-05, 3.8369754339178583, -0.9501368079580792], [0.0013727703021687962, -0.007812272023580582, 8.196434896306538]], "pbc": [true, tr... | 3.321225 | 3.976785 | [
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0.0383... | 6 | 6 | 1.093386 | 2.962405 | 1.070292 | 2.938675 | mattergen | mattergen_base |
mtgn_3633029_Ca4Se6 | Ca4 Se6 | Ca4 Se6 | C2/m | 12 | 0.009537 | 2025-11-17 06:56:49 | 1,064 | 2.435543 | 4.132176 | 3.621397 | 1.696633 | 0.510779 | 1.185854 | 1.696633 | -43.542124 | 0.013016 | 0.254708 | 0.179489 | -43.993752 | 0.020508 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.028478557379967, -0.0082814780867311, 0.0064958262408816], [0.0133195011060615, 7.257723114529626, -1.5744734397686417], [-0.0100309720545782, -0.0783164457230221, 7.373676477157989]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.028478557379967, -0.008281478086731096, 0.006495826240881615], [0.013319501106061544, 7.257723114529626, -1.5744734397686417], [-0.010030972054578183, -0.07831644572302206, 7.373676477157989]], "pbc": [true, true, tru... | 0.149071 | 0.254708 | [
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0... | 1 | 1 | 0.11523 | 0.05997 | 0.115278 | 0.052262 | mattergen | mattergen_base |
mtgn_3050532_Bi2I8 | Bi2 I8 | Bi2 I8 | P-1 | 2 | 0.002659 | 2025-11-17 05:09:40 | 1,064 | 2.435019 | 2.506479 | 2.522901 | 0.07146 | 0.016422 | 0.087882 | 0.087882 | -23.576982 | 0.024805 | 0.028925 | 0.028776 | -23.473738 | 0.010521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.58713166156683, -0.0210550562981683, -1.6810292353127354], [-3.82102926432084, 6.749953022485568, 0.2211299321393874], [0.0352536499761563, 0.0736513859158995, 12.605611661336118]], "pbc": [true, true, true], "a": 7.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.58713166156683, -0.021055056298168288, -1.6810292353127354], [-3.82102926432084, 6.749953022485568, 0.2211299321393874], [0.03525364997615627, 0.07365138591589951, 12.605611661336118]], "pbc": [true, true, true], "a":... | 0.027502 | 0.028925 | [
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0.067470235... | 1 | 1 | 0.165155 | -0.070023 | 0.160686 | -0.068971 | mattergen | mattergen_base |
mtgn_3281651_Bi2F10 | Bi2 F10 | Bi4 F20 | C2/c | 15 | 0.000717 | 2025-11-17 04:34:12 | 1,064 | 1.758022 | 1.792694 | 1.631389 | 0.034671 | 0.161304 | 0.126633 | 0.161304 | -46.989254 | 0.006513 | 0.007112 | 0.005609 | -47.806332 | 0.004152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.655317456092521, 0.0208852500756204, 0.0074855363841339], [-2.807238313687095, 4.773285496230612, -2.052039477010478], [0.0157747958479233, 0.0863974454418228, 8.151081280659998]], "pbc": [true, true, true], "a": 5.65... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.655317456092521, 0.020885250075620372, 0.007485536384133883], [-2.807238313687095, 4.773285496230612, -2.052039477010478], [0.015774795847923326, 0.08639744544182278, 8.151081280659998]], "pbc": [true, true, true], "a... | 0.006411 | 0.007112 | [
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-0.1696831... | 6 | 6 | 0.207663 | 0.586921 | 0.208552 | 0.595258 | mattergen | mattergen_base |
mtgn_3412028_Ca4Br8 | Ca4 Br8 | Ca4 Br8 | Cmce | 64 | 0.000006 | 2025-11-17 07:40:35 | 1,064 | 1.763974 | 1.76057 | 1.705199 | 0.003405 | 0.055371 | 0.058775 | 0.058775 | -45.65095 | 0.002409 | 0.002386 | 0.002023 | -45.842964 | 0.001904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3220588566606715, -0.0018757222495301, 0.006904056074687], [-0.0003544985827273, 7.465128272535498, 0.0248329822924025], [-0.0132154164231626, -0.007652998548735, 14.009662354054349]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3220588566606715, -0.0018757222495301368, 0.00690405607468697], [-0.00035449858272728046, 7.465128272535498, 0.024832982292402456], [-0.013215416423162601, -0.007652998548735003, 14.009662354054349]], "pbc": [true, tr... | 0.002273 | 0.002409 | [
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0.0... | 6 | 6 | 0.040766 | 0.006562 | 0.041052 | 0.006679 | mattergen | mattergen_base |
mtgn_3384342_Ca8H7 | Ca8 H7 | Ca16 H14 | Amm2 | 38 | 0.0024 | 2025-11-17 07:44:11 | 1,064 | 2.844409 | 2.37286 | 2.467174 | 0.471548 | 0.094313 | 0.377235 | 0.471548 | -44.578208 | 1.548793 | 2.449891 | 2.113633 | -44.884056 | 0.015399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8872409476149112, -0.0012831763273039, -0.001802812479773], [-0.0017408309657076, 8.942608984541176, -6.576871979408976], [0.0047350753089958, 0.1427986485869113, 9.547048427394976]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8872409476149112, -0.0012831763273038548, -0.0018028124797730422], [-0.0017408309657076396, 8.942608984541176, -6.576871979408976], [0.004735075308995753, 0.14279864858691127, 9.547048427394976]], "pbc": [true, true, ... | 2.037439 | 2.449891 | [
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-0.0307... | 6 | 6 | 0.630816 | 2.273534 | 0.6305 | 2.276251 | mattergen | mattergen_base |
mtgn_2932821_Bi1F14 | Bi1 F14 | Bi1 F14 | P1 | 1 | 0.005469 | 2025-11-17 04:56:31 | 1,064 | 1.364241 | 1.498285 | 1.411828 | 0.134044 | 0.086457 | 0.047587 | 0.134044 | -38.490667 | 0.012351 | 0.021391 | 0.103235 | -39.868221 | 0.025682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.681279644564834, 0.1669508210220546, 0.0444446175786193], [0.3671789122523069, 8.614465632898245, -1.5834191958564958], [0.135091513267319, -1.257171685601492, 11.396522887742378]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.681279644564834, 0.16695082102205464, 0.04444461757861926], [0.36717891225230687, 8.614465632898245, -1.5834191958564958], [0.135091513267319, -1.257171685601492, 11.396522887742378]], "pbc": [true, true, true], "a": ... | 0.045659 | 0.103235 | [
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-0.242717... | 6 | 6 | 0.386484 | 0.286252 | 0.390247 | 0.280006 | mattergen | mattergen_base |
mtgn_3665886_Bi2H4 | Bi2 H4 | Bi2 H4 | P-3m1 | 164 | 0.004458 | 2025-11-17 04:38:00 | 1,064 | 1.927356 | 1.931833 | 2.870712 | 0.004477 | 0.93888 | 0.943356 | 0.943356 | -20.930853 | 0.017355 | 0.016668 | 1.072469 | -21.09059 | 0.014971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4402556895166736, 0.0071504405520888, 0.0152153157426322], [-1.7204093781896435, 2.972711347490428, -0.0148455773342787], [0.0235567786107893, -0.0059388847821235, 12.614581784004578]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4402556895166736, 0.007150440552088769, 0.015215315742632152], [-1.7204093781896435, 2.972711347490428, -0.014845577334278699], [0.023556778610789333, -0.005938884782123454, 12.614581784004578]], "pbc": [true, true, t... | 0.368831 | 1.072469 | [
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-0.02... | 6 | 6 | 0.38591 | 0.852251 | 0.392254 | 0.848542 | mattergen | mattergen_base |
mtgn_2878152_Ba8Pd7 | Ba8 Pd7 | Ba8 Pd7 | P1 | 1 | 0.000102 | 2025-11-17 00:59:54 | 1,064 | 3.464161 | 3.322572 | 3.417671 | 0.141589 | 0.095099 | 0.046491 | 0.141589 | -59.168997 | 2.86941 | 3.077887 | 2.704196 | -59.192825 | 0.007323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.010739424810604, 0.0605261839335803, 0.106338617063059], [1.6436467258602117, 6.2908616912820845, -0.6146822586139571], [0.0650725073522095, 0.0363098580124346, 10.141239896712593]], "pbc": [true, true, true], "a": 8.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.010739424810604, 0.0605261839335803, 0.10633861706305901], [1.6436467258602117, 6.2908616912820845, -0.6146822586139571], [0.06507250735220949, 0.03630985801243457, 10.141239896712593]], "pbc": [true, true, true], "a"... | 2.883831 | 3.077887 | [
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-0.056... | 6 | 6 | 0.55367 | 2.934361 | 0.555603 | 2.934698 | mattergen | mattergen_base |
mtgn_577236_Ba4Sb8 | Ba4 Sb8 | Ba4 Sb8 | P-1 | 2 | -0.000432 | 2025-11-17 02:33:14 | 1,064 | 4.600904 | 4.794625 | 4.490568 | 0.193721 | 0.304057 | 0.110336 | 0.304057 | -48.742087 | 1.219923 | 1.477947 | 1.47743 | -49.010429 | 0.060351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.293034910729478, 0.0354756748881254, 0.2519186791318902], [-2.094421935576308, 6.653527701340563, -0.1191819090532469], [-0.076224401177043, -0.0229979596100673, 10.345504642972736]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.293034910729478, 0.03547567488812538, 0.2519186791318902], [-2.094421935576308, 6.653527701340563, -0.11918190905324685], [-0.07622440117704304, -0.022997959610067266, 10.345504642972736]], "pbc": [true, true, true], ... | 1.391767 | 1.477947 | [
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0.0146304... | 1 | 1 | 0.591363 | 0.945391 | 0.60677 | 0.867171 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_1042549_Bi2S6 | Bi2 S6 | Bi2 S6 | P-1 | 2 | 0.007254 | 2025-11-17 05:15:03 | 1,064 | 3.494372 | 3.325764 | 3.366882 | 0.168608 | 0.041119 | 0.12749 | 0.168608 | -33.541712 | 0.351193 | 0.17408 | 0.378941 | -33.663517 | 0.032933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146533750720264, -0.0051773658168952, 0.2909827337856954], [0.1107132501009091, 5.798996634400661, 0.4939408803408333], [-0.2320963406362089, 0.1902333659637119, 9.455080427500814]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146533750720264, -0.005177365816895165, 0.2909827337856954], [0.11071325010090906, 5.798996634400661, 0.49394088034083333], [-0.2320963406362089, 0.1902333659637119, 9.455080427500814]], "pbc": [true, true, true], "a"... | 0.301405 | 0.378941 | [
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-0.01177... | 6 | 6 | 0.367426 | 0.030739 | 0.37705 | 0.029578 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1312252_Bi2Pd8 | Bi2 Pd8 | Bi2 Pd8 | I4/m | 87 | 0.000006 | 2025-11-17 05:10:47 | 1,064 | 3.752839 | 4.035698 | 4.035461 | 0.282859 | 0.000237 | 0.282622 | 0.282859 | -51.581871 | 4.734269 | 4.866432 | 4.877125 | -51.417011 | 0.001251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.156035918404315, -0.0046227166054519, 0.0038189916527109], [0.006507660664041, 6.441000169704258, 0.0161788530000293], [-0.0066022243731433, -0.0110675420322994, 6.451998592470319]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.156035918404315, -0.0046227166054519046, 0.0038189916527109377], [0.00650766066404099, 6.441000169704258, 0.0161788530000293], [-0.006602224373143268, -0.011067542032299394, 6.451998592470319]], "pbc": [true, true, tr... | 4.825942 | 4.877125 | [
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0.04230... | 6 | 6 | 0.711081 | 1.413342 | 0.709977 | 1.410779 | mattergen | mattergen_base |
mtgn_987567_Be2S2 | Be2 S2 | Be6 S6 | R-3m | 166 | null | 2025-11-17 03:31:25 | 1,064 | 2.173042 | 2.176215 | 2.092847 | 0.003173 | 0.083368 | 0.080195 | 0.083368 | -19.651145 | 0.003681 | 0.003699 | 0.00313 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3841587208649173, 0.006078220529546, 0.7893337992554696], [1.594624766502822, 2.985250797931497, 0.7881403860230013], [0.0176463228291022, 0.0103944199104744, 7.444482602720893]], "pbc": [true, true, true], "a": 3.474... | null | 0.003503 | 0.003699 | null | [
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0.0347795263... | null | 6 | null | null | 0.117596 | 0.075181 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3153389_Be6Rh4 | Be6 Rh4 | Be12 Rh8 | C2/m | 12 | -0.001265 | 2025-11-17 02:59:25 | 1,064 | 4.703601 | 5.210451 | 5.014848 | 0.506851 | 0.195604 | 0.311247 | 0.506851 | -57.613225 | 3.648035 | 4.355755 | 3.571694 | -57.965752 | 0.009646 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6956712486303913, -6.95620160528e-05, -1.2005474268447582], [-0.4350511289146703, 4.486224515589977, -1.3377138536969615], [-0.0121087193519121, 0.0068183466210636, 6.246619462456601]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6956712486303913, -6.95620160528378e-05, -1.2005474268447582], [-0.4350511289146703, 4.486224515589977, -1.3377138536969615], [-0.012108719351912097, 0.006818346621063558, 6.246619462456601]], "pbc": [true, true, true... | 3.858495 | 4.355755 | [
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-0.06210896... | 6 | 6 | 0.490476 | 0.163387 | 0.498509 | 0.164278 | mattergen | mattergen_base |
mtgn_3615452_Br1F11 | Br1 F11 | Br1 F11 | P-1 | 2 | 0.007247 | 2025-11-17 06:14:37 | 1,064 | 1.238022 | 0.818126 | 0.612055 | 0.419896 | 0.20607 | 0.625967 | 0.625967 | -26.325569 | 0.151653 | 2.179066 | 1.97188 | -27.395439 | 0.020596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.799523964021501, 0.2804637515728418, -0.7418702432640661], [-1.49969136184622, 5.563070868127225, -1.2556290312467198], [-0.45746429305588, 0.5160731014953898, 5.978233483121916]], "pbc": [true, true, true], "a": 6.84... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.799523964021501, 0.28046375157284176, -0.7418702432640661], [-1.49969136184622, 5.563070868127225, -1.2556290312467198], [-0.45746429305588, 0.5160731014953898, 5.978233483121916]], "pbc": [true, true, true], "a": 6.8... | 1.4342 | 2.179066 | [
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-0.251067... | 6 | 6 | 0.450897 | 1.019134 | 0.454847 | 1.043584 | mattergen | mattergen_base |
mtgn_3077116_Be2Br8 | Be2 Br8 | Be4 Br16 | Cmmm | 65 | 0.003218 | 2025-11-17 03:13:26 | 1,064 | 1.703204 | 2.112588 | 2.558075 | 0.409384 | 0.445488 | 0.854872 | 0.854872 | -26.604083 | 0.001879 | 0.011266 | 0.027384 | -26.683632 | 0.004088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.68500764694245, 0.0023564292593102, 0.0022524071151302], [-0.0048775356776161, 12.256167731492907, -3.830442792365163], [-0.0070239309302936, -0.0642155350865828, 7.915741774191044]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.68500764694245, 0.0023564292593101833, 0.002252407115130227], [-0.004877535677616092, 12.256167731492907, -3.830442792365163], [-0.007023930930293619, -0.06421553508658276, 7.915741774191044]], "pbc": [true, true, tru... | 0.013509 | 0.027384 | [
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0.00006373... | 6 | 6 | 0.207396 | -0.012724 | 0.217419 | -0.012699 | mattergen | mattergen_base |
mtgn_668778_Ba2Sb2 | Ba2 Sb2 | Ba4 Sb4 | C2/m | 12 | 0.000102 | 2025-11-17 02:20:08 | 1,064 | 3.165604 | 3.184219 | 3.88115 | 0.018615 | 0.69693 | 0.715546 | 0.715546 | -15.737392 | 1.145927 | 0.545942 | 1.06453 | -15.965919 | 0.039926 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.360770994527389, -0.0709346733188397, -0.1945051896256239], [-0.0049317177445193, 4.461861195685923, -1.7715099816619477], [-0.2478333131833326, 0.1474890753941806, 6.88075561806698]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.360770994527389, -0.07093467331883972, -0.19450518962562394], [-0.0049317177445193094, 4.461861195685923, -1.7715099816619477], [-0.24783331318333263, 0.14748907539418063, 6.88075561806698]], "pbc": [true, true, true]... | 0.9188 | 1.145927 | [
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-0.007629... | 1 | 1 | 0.228254 | 0.855377 | 0.227313 | 0.83964 | mattergen | mattergen_base |
mtgn_670310_Ca3Se9 | Ca3 Se9 | Ca3 Se9 | P1 | 1 | 0.008023 | 2025-11-17 08:59:37 | 1,064 | 2.739179 | 3.157008 | 3.908772 | 0.417829 | 0.751764 | 1.169594 | 1.169594 | -47.93778 | 0.274225 | 0.371079 | 0.43497 | -47.868595 | 0.069524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.389709618976027, -0.0643231427751287, -0.2216223756257749], [-2.4124179505226215, 7.427855567275718, -1.2462449040722607], [-0.6266672547013571, 0.2916655331366242, 11.149828214450848]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.389709618976027, -0.06432314277512874, -0.2216223756257749], [-2.4124179505226215, 7.427855567275718, -1.2462449040722607], [-0.6266672547013571, 0.2916655331366242, 11.149828214450848]], "pbc": [true, true, true], "a... | 0.360091 | 0.43497 | [
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0.05... | 1 | 1 | 0.596999 | 0.220199 | 0.546882 | 0.220469 | mattergen | mattergen_base |
mtgn_3394994_Bi7O13 | Bi7 O13 | Bi7 O13 | P1 | 1 | 0.001314 | 2025-11-17 04:09:23 | 1,064 | 2.977122 | 3.010095 | 3.068201 | 0.032973 | 0.058106 | 0.091079 | 0.091079 | -112.551715 | 0.727431 | 0.73217 | 0.852324 | -112.741806 | 0.040134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.675840982584258, -0.1111346326969289, -1.0430975509717326], [-1.3682139118724512, 6.575780746025853, -1.1262906139772384], [0.0146355858781535, -0.0212447805922798, 7.040103860923488]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.675840982584258, -0.11113463269692894, -1.0430975509717326], [-1.3682139118724512, 6.575780746025853, -1.1262906139772384], [0.014635585878153525, -0.02124478059227975, 7.040103860923488]], "pbc": [true, true, true], ... | 0.770641 | 0.852324 | [
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mtgn_991666_Ca2Sb2 | Ca2 Sb2 | Ca4 Sb4 | C2/m | 12 | 0.001255 | 2025-11-17 08:29:55 | 1,064 | 2.823747 | 2.640225 | 3.352967 | 0.183522 | 0.712743 | 0.529221 | 0.712743 | -15.331678 | 0.972803 | 1.878533 | 1.514658 | -15.823471 | 0.044784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.153664780271041, -0.0059205558650933, -1.5500046453215206], [-0.2588185197802448, 4.707872222863523, -0.7123649974332388], [-0.0460840600302568, 0.55344512827688, 6.213772375738573]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.153664780271041, -0.005920555865093252, -1.5500046453215206], [-0.25881851978024484, 4.707872222863523, -0.7123649974332388], [-0.04608406003025676, 0.55344512827688, 6.213772375738573]], "pbc": [true, true, true], "a... | 1.455332 | 1.878533 | [
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0.05412... | 1 | 1 | 0.144962 | 0.917035 | 0.151132 | 0.858947 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3136114_Ca8Sb4 | Ca8 Sb4 | Ca8 Sb4 | Pnma | 62 | 0.000979 | 2025-11-17 06:58:44 | 1,064 | 3.056258 | 2.069411 | 2.74055 | 0.986847 | 0.671138 | 0.315708 | 0.986847 | -41.47319 | 0.388989 | 1.588447 | 1.12326 | -42.911205 | 0.014844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.759761330574959, -0.0001217096351472, 0.0008254548340858], [-1.28684710329e-05, 8.136267418996477, 0.002201652980064], [-0.0011413930304283, -0.0013917588446506, 9.930915683213863]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.759761330574959, -0.00012170963514720188, 0.0008254548340857959], [-1.286847103287185e-05, 8.136267418996477, 0.0022016529800640344], [-0.0011413930304282778, -0.0013917588446505597, 9.930915683213863]], "pbc": [true,... | 1.033565 | 1.588447 | [
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0.038698... | 1 | 1 | 0.213765 | 0.636207 | 0.214557 | 0.639658 | mattergen | mattergen_base |
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