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values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3426553_Ti6Bi1Pb1 | Ti6 Bi1 Pb1 | Ti6 Bi1 Pb1 | Pm-3 | 200 | -0.000073 | 2025-11-29 13:45:19 | 1,064 | 4.547766 | 4.557866 | 4.559441 | 0.0101 | 0.001576 | 0.011676 | 0.011676 | -54.746567 | 3.128701 | 3.132146 | 3.134518 | -55.802788 | 0.000725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.304771444851947, 0.0012311473993623, -0.0036653699684777], [0.0005373937311109, 5.301695085189988, 0.0020336430852083], [0.0039230828054764, 0.0028658141848011, 5.301408820817605]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.304771444851947, 0.0012311473993622786, -0.0036653699684776634], [0.0005373937311108724, 5.301695085189988, 0.002033643085208317], [0.003923082805476395, 0.0028658141848011396, 5.301408820817605]], "pbc": [true, true,... | 3.131788 | 3.134518 | [
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-0.10415... | 6 | 6 | 0.270756 | 2.712414 | 0.270837 | 2.71245 | mattergen | mattergen_base |
mtgn_2949871_Fe1Rh6W1 | Fe1 Rh6 W1 | Fe1 Rh6 W1 | P4/mmm | 123 | 0.000801 | 2025-11-29 10:14:24 | 1,064 | 6.185123 | 6.184397 | 5.850683 | 0.000726 | 0.333715 | 0.33444 | 0.33444 | -65.200435 | 6.043736 | 6.04354 | 6.421627 | -66.651115 | 0.008365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.863376656876287, 4.68657293652e-05, -0.0018580056305096], [-4.94852556957e-05, 3.8633807173313572, -0.0023506072876846], [0.0036307747485044, 0.0049502936592881, 7.7046798961170895]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.863376656876287, 4.6865729365229826e-05, -0.001858005630509648], [-4.948525569573267e-05, 3.8633807173313572, -0.0023506072876845617], [0.00363077474850436, 0.00495029365928805, 7.7046798961170895]], "pbc": [true, tru... | 6.169634 | 6.421627 | [
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0.166736993... | [
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0.1652701514... | 6 | 6 | 0.82237 | 1.094299 | 0.821285 | 1.108032 | mattergen | mattergen_base |
mtgn_1319903_V6Ru1Pt1 | V6 Ru1 Pt1 | V6 Ru1 Pt1 | Pm-3 | 200 | 0 | 2025-11-29 09:26:38 | 1,064 | 6.128169 | 6.127961 | 6.128998 | 0.000207 | 0.001036 | 0.000829 | 0.001036 | -71.808306 | 5.209909 | 5.212198 | 5.211757 | -72.782249 | 0.000189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7977895928009175, 0.0005959956808627, -0.0001182870624342], [-0.0001453131792061, 4.797134948880374, 0.0003277625401368], [0.000129054889534, -0.0003708388677852, 4.796908790521873]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7977895928009175, 0.0005959956808626802, -0.00011828706243420608], [-0.00014531317920609983, 4.797134948880374, 0.0003277625401368283], [0.00012905488953397017, -0.0003708388677852278, 4.796908790521873]], "pbc": [tru... | 5.211288 | 5.212198 | [
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0.014720020... | 6 | 6 | 0.826868 | 3.955615 | 0.826769 | 3.955744 | mattergen | mattergen_base |
mtgn_3524191_K2Nb2Br12 | K2 Nb2 Br12 | K4 Nb4 Br24 | C2/c | 15 | -0.000593 | 2025-11-29 11:04:55 | 1,064 | 2.494094 | 2.463409 | 2.451717 | 0.030685 | 0.011692 | 0.042377 | 0.042377 | -60.203624 | 0.046951 | 0.044532 | 0.040196 | -59.670815 | 0.019974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.33905847413484, -0.0243235038227784, 0.2320702068976997], [2.099619666846861, 7.030336480728412, 0.2247992094719876], [-0.0278346223243203, -0.0299393695110534, 11.674394233062635]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.33905847413484, -0.02432350382277841, 0.23207020689769967], [2.099619666846861, 7.030336480728412, 0.22479920947198762], [-0.027834622324320265, -0.029939369511053415, 11.674394233062635]], "pbc": [true, true, true], ... | 0.043893 | 0.046951 | [
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0.0240... | [
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0.024096... | 6 | 6 | 0.141033 | 0.042785 | 0.141631 | 0.045019 | mattergen | mattergen_base |
mtgn_3585567_Nb6Sn1Sb1 | Nb6 Sn1 Sb1 | Nb6 Sn1 Sb1 | Pm-3 | 200 | -0.000002 | 2025-11-29 09:46:31 | 1,064 | 6.040893 | 6.040724 | 6.040446 | 0.000168 | 0.000279 | 0.000447 | 0.000447 | -71.108669 | 4.040901 | 4.041875 | 4.041854 | -70.480698 | 0.001603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.32087545730392, 0.002062531879829, 0.0002677150176989], [-0.0023427712907297, 5.320653892273026, -0.0012367880862539], [0.0001918889729323, 0.0021318970085146, 5.320678182265581]], "pbc": [true, true, true], "a": 5.32... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.32087545730392, 0.0020625318798289756, 0.00026771501769888947], [-0.0023427712907296994, 5.320653892273026, -0.0012367880862538792], [0.00019188897293229436, 0.0021318970085145695, 5.320678182265581]], "pbc": [true, t... | 4.041543 | 4.041875 | [
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0.071542081... | [
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0.0714621... | 6 | 6 | 0.747209 | 2.672523 | 0.747332 | 2.673669 | mattergen | mattergen_base |
mtgn_3621275_Ti6Tl1Sb1 | Ti6 Tl1 Sb1 | Ti6 Tl1 Sb1 | Pm-3 | 200 | -0.000079 | 2025-11-29 13:56:50 | 1,064 | 4.11711 | 4.109527 | 4.09798 | 0.007584 | 0.011547 | 0.019131 | 0.019131 | -54.41641 | 3.987505 | 4.001251 | 4.014478 | -55.418705 | 0.002003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.250555707504367, 0.0042266500492197, 0.0005105887784688], [-0.0064794988013515, 5.249962514573749, -0.006443709164571], [0.0069859052436806, 0.0008865308451032, 5.250413957689379]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.250555707504367, 0.004226650049219652, 0.0005105887784688157], [-0.006479498801351533, 5.249962514573749, -0.00644370916457095], [0.006985905243680613, 0.0008865308451031556, 5.250413957689379]], "pbc": [true, true, t... | 4.001078 | 4.014478 | [
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-0.1125... | 6 | 6 | 0.287432 | 2.267503 | 0.287534 | 2.26934 | mattergen | mattergen_base |
mtgn_4160742_AlGeMo6 | Al1 Ge1 Mo6 | Al1 Ge1 Mo6 | Pm-3 | 200 | -0.001622 | 2025-11-29 09:20:49 | 1,064 | 5.761771 | 5.761641 | 5.761429 | 0.00013 | 0.000212 | 0.000341 | 0.000341 | -75.728478 | 2.474127 | 2.47439 | 2.473978 | -74.973846 | 0.000774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.972867173712609, 0.001039667343165, -0.0008309454039848], [-0.0011952826096785, 4.972878179452805, -0.0033456692826219], [0.0006400156457293, 0.0035171784564108, 4.9730252943189175]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.972867173712609, 0.0010396673431649626, -0.000830945403984786], [-0.0011952826096784947, 4.972878179452805, -0.0033456692826219405], [0.0006400156457293482, 0.003517178456410821, 4.9730252943189175]], "pbc": [true, tr... | 2.474165 | 2.47439 | [
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0.3349855... | [
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0.335042865... | 6 | 6 | 0.389992 | 1.377358 | 0.39026 | 1.377987 | mattergen | mattergen_base |
mtgn_3578231_Ti6Ga1Ni1 | Ti6 Ga1 Ni1 | Ti6 Ga1 Ni1 | Pm-3 | 200 | 0.000544 | 2025-11-29 12:22:19 | 1,064 | 4.745024 | 4.740939 | 4.767589 | 0.004084 | 0.02665 | 0.022565 | 0.02665 | -57.063171 | 4.677216 | 4.68886 | 4.642252 | -58.184628 | 0.003486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.992835999086668, -0.004462190100727, 0.0072229144515823], [0.0069347591968738, 4.9907137821489815, 0.0055630571879913], [-0.0047978539268001, -0.0056926078416403, 4.9925167723428645]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.992835999086668, -0.004462190100726985, 0.007222914451582302], [0.006934759196873802, 4.9907137821489815, 0.005563057187991257], [-0.004797853926800106, -0.005692607841640272, 4.9925167723428645]], "pbc": [true, true,... | 4.669443 | 4.68886 | [
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mtgn_3681847_Ga1Rh6W1 | Ga1 Rh6 W1 | Ga1 Rh6 W1 | P4/mmm | 123 | 0.000622 | 2025-11-29 11:20:21 | 1,064 | 6.422481 | 6.423374 | 6.236064 | 0.000894 | 0.18731 | 0.186416 | 0.18731 | -62.195596 | 4.125719 | 4.125316 | 4.150735 | -62.465454 | 0.000907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.851536001970719, -0.003336142528, 0.0034884823192145], [0.0033350786925614, 3.851634347157258, 0.0017793485063955], [-0.0071062890982887, -0.002951711326097, 7.797606764270455]], "pbc": [true, true, true], "a": 3.8515... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.851536001970719, -0.0033361425279999778, 0.0034884823192145222], [0.0033350786925613633, 3.851634347157258, 0.0017793485063955466], [-0.007106289098288737, -0.0029517113260969564, 7.797606764270455]], "pbc": [true, tr... | 4.133923 | 4.150735 | [
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0.13978268... | 6 | 6 | 0.859 | 0.961287 | 0.858619 | 0.960326 | mattergen | mattergen_base |
mtgn_1293778_V6Fe1Si1 | V6 Fe1 Si1 | V6 Fe1 Si1 | Pm-3 | 200 | -0.000255 | 2025-11-29 09:40:54 | 1,064 | 6.456832 | 6.457315 | 6.457782 | 0.000483 | 0.000467 | 0.00095 | 0.00095 | -69.864996 | 5.410719 | 5.412118 | 5.411316 | -71.049713 | 0.003068 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.677558176714084, 0.005372952612236, -0.0066195154473147], [-0.0065594493249194, 4.67727713851234, -0.0062905415864381], [0.0058123125592243, 0.0054952080868901, 4.677385137277353]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.677558176714084, 0.005372952612235966, -0.006619515447314658], [-0.006559449324919355, 4.67727713851234, -0.006290541586438119], [0.005812312559224319, 0.005495208086890063, 4.677385137277353]], "pbc": [true, true, tr... | 5.411384 | 5.412118 | [
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0.031768... | 6 | 6 | 0.753019 | 3.827521 | 0.750443 | 3.830567 | mattergen | mattergen_base |
mtgn_3064844_Cr6Si1Ge1 | Cr6 Si1 Ge1 | Cr6 Si1 Ge1 | Pm-3 | 200 | -0.000036 | 2025-11-29 09:54:55 | 1,064 | 6.311092 | 6.312208 | 6.310822 | 0.001115 | 0.001386 | 0.000271 | 0.001386 | -68.750262 | 3.069492 | 3.068887 | 3.069474 | -69.5989 | 0.000632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549019053748224, -0.0002581414629476, 0.0004167438273629], [0.0001838180907277, 4.5493986278872995, -0.0021726608217585], [-0.0004348696495907, 0.0025251586891027, 4.549348584047555]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549019053748224, -0.000258141462947593, 0.0004167438273629247], [0.0001838180907276869, 4.5493986278872995, -0.002172660821758512], [-0.000434869649590716, 0.0025251586891026877, 4.549348584047555]], "pbc": [true, tru... | 3.069284 | 3.069492 | [
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mtgn_813796_Ba1Ta1F6 | Ba1 Ta1 F6 | Ba3 Ta3 F18 | R-3m | 166 | null | 2025-11-29 14:11:37 | 1,064 | 1.597071 | 1.610564 | 1.591083 | 0.013494 | 0.019481 | 0.005988 | 0.019481 | -51.07518 | 0.015309 | 0.014746 | 0.01565 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.026002711266421, 0.0491484595431939, -0.6432732055239798], [-0.7290209705021156, 4.989517050052353, -0.6310987428269162], [0.0416185206079847, 0.0394396219978892, 5.07914745314442]], "pbc": [true, true, true], "a": 5.... | null | 0.015235 | 0.01565 | null | [
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-0.... | null | 0 | null | null | 0.349183 | 0.050415 | mattergen | dft_band_gap |
mtgn_3465011_Cs2Nb2Cl12 | Cs2 Nb2 Cl12 | Cs6 Nb6 Cl36 | R-3m | 166 | -0.000339 | 2025-11-29 09:22:27 | 1,064 | 1.955786 | 1.955684 | 1.952408 | 0.000102 | 0.003276 | 0.003378 | 0.003378 | -68.575615 | 0.010022 | 0.010022 | 0.009936 | -67.868172 | 0.003785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.240340288054585, 0.0153832640429195, 2.100374158278734], [3.2859075108144054, 6.451017845615892, 2.1129111111390064], [0.0597413780036488, 0.0342309133524662, 13.238160842237942]], "pbc": [true, true, true], "a": 7.53... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.240340288054585, 0.01538326404291949, 2.100374158278734], [3.2859075108144054, 6.451017845615892, 2.1129111111390064], [0.05974137800364884, 0.034230913352466155, 13.238160842237942]], "pbc": [true, true, true], "a": ... | 0.009993 | 0.010022 | [
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mtgn_3442737_V1Cr1Pt6 | V1 Cr1 Pt6 | V1 Cr1 Pt6 | P4/mmm | 123 | 0.000442 | 2025-11-29 12:28:37 | 1,064 | 5.698445 | 5.69111 | 5.768061 | 0.007335 | 0.076951 | 0.069616 | 0.076951 | -56.661916 | 4.487268 | 4.482157 | 4.139979 | -57.952503 | 0.004966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9268701066046483, 6.38570930195e-05, 0.0001173278365224], [-6.59928881523e-05, 3.9263475754193204, 0.000109850628004], [-0.0001076665971411, -0.000204854775602, 7.841390550020026]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9268701066046483, 6.385709301947332e-05, 0.00011732783652244281], [-6.59928881522842e-05, 3.9263475754193204, 0.00010985062800398048], [-0.00010766659714109854, -0.00020485477560202233, 7.841390550020026]], "pbc": [tr... | 4.369801 | 4.487268 | [
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0.0733659... | 6 | 6 | 1.931763 | 5.01821 | 1.930427 | 5.031185 | mattergen | mattergen_base |
mtgn_4048545_MnVF6 | Mn1 V1 F6 | Mn1 V1 F6 | P312 | 149 | 0.001813 | 2025-11-29 14:40:00 | 1,064 | 0.499241 | 0.500232 | 0.47635 | 0.000991 | 0.023882 | 0.022891 | 0.023882 | -47.032828 | 2.479464 | 2.482848 | 2.796893 | -47.773018 | 0.053691 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0776164789712155, -0.0196220026645959, 0.0356531540080992], [-2.5259138917896835, 4.412856285241918, 0.0126498702992152], [-0.0160120917828279, -0.0267362999705598, 4.73736928341849]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0776164789712155, -0.019622002664595885, 0.03565315400809924], [-2.5259138917896835, 4.412856285241918, 0.012649870299215197], [-0.01601209178282793, -0.026736299970559825, 4.73736928341849]], "pbc": [true, true, true... | 2.586401 | 2.796893 | [
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mtgn_2930703_Cr1Co1Pt6 | Cr1 Co1 Pt6 | Cr1 Co1 Pt6 | P4/mmm | 123 | 0.000868 | 2025-11-29 14:19:07 | 1,064 | 4.02181 | 4.022355 | 4.138491 | 0.000545 | 0.116136 | 0.116681 | 0.116681 | -53.352182 | 5.674659 | 5.674772 | 7.067504 | -54.349148 | 0.008989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9021051524709995, 0.0013034653424774, -0.0014435663154949], [-0.0013043500813183, 3.902228421868598, -0.0012971059922866], [0.0029777130381377, 0.0026416432977813, 7.833161041454987]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9021051524709995, 0.0013034653424774006, -0.0014435663154949035], [-0.0013043500813182637, 3.902228421868598, -0.0012971059922866385], [0.0029777130381377173, 0.002641643297781252, 7.833161041454987]], "pbc": [true, t... | 6.138978 | 7.067504 | [
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0.092173006676... | 6 | 6 | 1.925651 | 5.691294 | 1.902045 | 5.670593 | mattergen | mattergen_base |
mtgn_1392246_V6Si1Ir1 | V6 Si1 Ir1 | V6 Si1 Ir1 | Pm-3 | 200 | -0.00035 | 2025-11-29 09:29:34 | 1,064 | 6.097254 | 6.115342 | 6.105393 | 0.018088 | 0.00995 | 0.008138 | 0.018088 | -71.6643 | 4.535902 | 4.518275 | 4.525508 | -72.647858 | 0.001757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.74627200078087, -0.0023060590689766, 0.0022463390277469], [0.0025678832052228, 4.748588423331721, 0.0007688455785117], [-0.0020661450902404, -0.0003921910692024, 4.7475727074726235]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.74627200078087, -0.002306059068976599, 0.002246339027746934], [0.002567883205222777, 4.748588423331721, 0.0007688455785116978], [-0.0020661450902404394, -0.0003921910692023599, 4.7475727074726235]], "pbc": [true, true... | 4.526562 | 4.535902 | [
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0.012... | 6 | 6 | 0.60302 | 3.172479 | 0.602578 | 3.171721 | mattergen | mattergen_base |
mtgn_3233693_Y1C1N6 | Y1 C1 N6 | Y2 C2 N12 | I4/mmm | 139 | 0.03159 | 2025-11-29 09:54:31 | 1,064 | 3.15535 | 2.028441 | 2.722317 | 1.126909 | 0.693877 | 0.433032 | 1.126909 | -67.725389 | 0.466081 | 1.236516 | 0.709304 | -67.6735 | 0.001661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.304675654377559, -0.0165048405320894, -1.1703806182397487], [-2.7122435447597155, 4.22325948231767, -2.1450172843609145], [0.1366549353412834, 0.0165716556321357, 5.433712701705878]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.304994116255647, -0.01649757265761035, -1.1705615078497853], [-2.7123745803659887, 4.223125608393608, -2.1452290540242434], [0.1363815410137902, 0.0159018839560098, 5.433285531769013]], "pbc": [true, true, true], "a":... | 0.803967 | 1.236516 | [
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0.02136... | 6 | 6 | 0.481875 | -0.052765 | 0.482901 | -0.055909 | mattergen | mattergen_base |
mtgn_3460166_Ti1Al1Pt6 | Ti1 Al1 Pt6 | Ti1 Al1 Pt6 | P4/mmm | 123 | 0.000002 | 2025-11-29 14:33:01 | 1,064 | 7.0318 | 7.030463 | 5.425377 | 0.001337 | 1.605085 | 1.606422 | 1.606422 | -54.392703 | 3.518623 | 3.517457 | 3.756623 | -54.33989 | 0.005444 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.931124572685595, 5.9210051098e-06, 0.000398684458154], [-3.9509776192e-06, 3.9310567753066765, -0.0001992250943163], [-0.0010905367013043, 0.0010257127992957, 7.883219823034067]], "pbc": [true, true, true], "a": 3.931... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.931124572685595, 5.921005109791821e-06, 0.0003986844581540088], [-3.950977619226566e-06, 3.9310567753066765, -0.00019922509431633697], [-0.0010905367013042935, 0.001025712799295709, 7.883219823034067]], "pbc": [true, ... | 3.597568 | 3.756623 | [
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0.108000611... | 6 | 6 | 2.3503 | 4.200253 | 2.359921 | 4.197115 | mattergen | mattergen_base |
mtgn_3446076_Tl2P2Se12 | Tl2 P2 Se12 | Tl2 P2 Se12 | P1 | 1 | 0.002398 | 2025-11-29 11:15:37 | 1,064 | 3.182248 | 3.564413 | 3.074582 | 0.382165 | 0.489831 | 0.107665 | 0.489831 | -58.618674 | 0.08307 | 0.136895 | 0.081588 | -58.166565 | 0.059945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.10775063581321, -0.0891643400381373, 0.1005661386028551], [0.2630773736071386, 6.765858860347425, 0.4973735772410996], [-0.2630508981552064, 0.2401314656885557, 11.16159544092428]], "pbc": [true, true, true], "a": 7.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.10775063581321, -0.08916434003813725, 0.1005661386028551], [0.2630773736071386, 6.765858860347425, 0.4973735772410996], [-0.26305089815520644, 0.24013146568855573, 11.16159544092428]], "pbc": [true, true, true], "a": ... | 0.100518 | 0.136895 | [
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0.0... | 1 | 1 | 0.268528 | 0.354607 | 0.283454 | 0.386779 | mattergen | mattergen_base |
mtgn_1366697_Nb6Ir1Rh1 | Nb6 Ir1 Rh1 | Nb6 Ir1 Rh1 | Pm-3 | 200 | -0.000187 | 2025-11-29 08:45:31 | 1,064 | 5.097719 | 5.098032 | 5.098071 | 0.000313 | 0.00004 | 0.000353 | 0.000353 | -80.221508 | 5.262256 | 5.262502 | 5.262882 | -79.419701 | 0.000333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1852247417490975, -0.0001196814452628, 0.0009701600253446], [-0.0001063074612464, 5.18524870387833, -2.55385721917e-05], [-0.0008111988314202, -5.93163111032e-05, 5.185057506654084]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1852247417490975, -0.00011968144526282838, 0.0009701600253445591], [-0.00010630746124644102, 5.18524870387833, -2.5538572191700534e-05], [-0.0008111988314201702, -5.931631110321075e-05, 5.185057506654084]], "pbc": [tr... | 5.262547 | 5.262882 | [
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0.08523314... | 6 | 6 | 0.818456 | 3.287994 | 0.81839 | 3.287754 | mattergen | mattergen_base |
mtgn_801086_Hf6Tl1Pb1 | Hf6 Tl1 Pb1 | Hf6 Tl1 Pb1 | P-6m2 | 187 | -0.000121 | 2025-11-29 10:18:15 | 1,064 | 4.342964 | 4.19447 | 4.193394 | 0.148494 | 0.001077 | 0.14957 | 0.14957 | -65.260625 | 4.692924 | 3.88794 | 3.887615 | -65.771004 | 0.004153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.162651479939622, -0.001442479432501, 0.0026269821199774], [0.0031685501294403, 5.495070604098224, -3.1437875165942213], [-0.0029064555183431, -0.0047430683299377, 6.341375074997135]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.162651479939622, -0.0014424794325009766, 0.002626982119977365], [0.00316855012944033, 5.495070604098224, -3.1437875165942213], [-0.0029064555183431076, -0.004743068329937721, 6.341375074997135]], "pbc": [true, true, t... | 4.15616 | 4.692924 | [
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-0.0025... | 6 | 6 | 0.343579 | 3.297346 | 0.343425 | 3.285862 | mattergen | mattergen_base |
mtgn_3617660_Ti6Sn1Pd1 | Ti6 Sn1 Pd1 | Ti6 Sn1 Pd1 | Pm-3 | 200 | 0.000976 | 2025-11-29 12:27:09 | 1,064 | 4.906921 | 4.905517 | 4.907418 | 0.001403 | 0.0019 | 0.000497 | 0.0019 | -58.148125 | 5.332642 | 5.33272 | 5.330258 | -59.05743 | 0.000873 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.154582420207537, 0.0010890172169473, -0.0005830027007667], [-0.0002675532787321, 5.154231477548228, -0.0022353102703964], [0.0021360617634326, 0.0035704840847627, 5.154004962624684]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.154582420207537, 0.0010890172169473154, -0.0005830027007666886], [-0.0002675532787320839, 5.154231477548228, -0.0022353102703963697], [0.0021360617634326225, 0.0035704840847627186, 5.154004962624684]], "pbc": [true, t... | 5.331873 | 5.33272 | [
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-0.087757... | 6 | 6 | 0.330532 | 2.254367 | 0.330545 | 2.255942 | mattergen | mattergen_base |
mtgn_659794_Ta1Cr1Pt6 | Ta1 Cr1 Pt6 | Ta1 Cr1 Pt6 | P-6m2 | 187 | -0.000412 | 2025-11-29 11:29:31 | 1,064 | 4.628714 | 4.71909 | 4.719676 | 0.090376 | 0.000586 | 0.090962 | 0.090962 | -60.962379 | 5.132884 | 4.30121 | 4.303515 | -61.750923 | 0.010249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.585429629549776, 0.0001375297386731, -0.0013078513848688], [-0.0007237077013517, 4.860060565285271, -2.803443036511905], [0.0010355458046901, -0.0005182670931996, 5.610494826910527]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.585429629549776, 0.00013752973867314948, -0.0013078513848687981], [-0.0007237077013516564, 4.860060565285271, -2.803443036511905], [0.0010355458046900578, -0.0005182670931995887, 5.610494826910527]], "pbc": [true, tru... | 4.579203 | 5.132884 | [
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0.1212277... | 6 | 6 | 1.588687 | 3.624073 | 1.544462 | 3.613777 | mattergen | mattergen_base |
mtgn_3362219_Ta1Ni6W1 | Ta1 Ni6 W1 | Ta1 Ni6 W1 | Pmm2 | 25 | 0.001056 | 2025-11-29 11:34:31 | 1,064 | 6.009591 | 6.886559 | 5.416598 | 0.876968 | 1.469961 | 0.592994 | 1.469961 | -59.602689 | 2.926464 | 3.03277 | 2.944967 | -61.190487 | 0.00469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.234373061788044, -0.0022778387916272, 0.0020293152042683], [0.0025005540187097, 4.500111535373478, 0.0030369031721373], [-0.0023337219866581, -0.0023251591189965, 5.076003123069547]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.234373061788044, -0.002277838791627247, 0.0020293152042682714], [0.002500554018709706, 4.500111535373478, 0.0030369031721372655], [-0.0023337219866581107, -0.0023251591189964605, 5.076003123069547]], "pbc": [true, tru... | 2.968067 | 3.03277 | [
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0.115... | 6 | 6 | 1.072026 | 1.076863 | 1.069946 | 1.073432 | mattergen | mattergen_base |
mtgn_4158583_VCo6Re | V1 Co6 Re1 | V1 Co6 Re1 | P-6m2 | 187 | -0.000005 | 2025-11-29 10:51:52 | 1,064 | 8.484837 | 7.454999 | 7.457494 | 1.029838 | 0.002495 | 1.027343 | 1.029838 | -64.445384 | 4.143544 | 4.51491 | 4.514345 | -64.926506 | 0.0029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.040138460171686, 0.0005386895269783, -0.0007685196491932], [-0.0012623345615406, 4.369884428500827, -2.520513727513784], [0.0005515899899457, -0.001774043663055, 5.045078921288089]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.040138460171686, 0.0005386895269783369, -0.0007685196491932088], [-0.0012623345615405998, 4.369884428500827, -2.520513727513784], [0.0005515899899456932, -0.0017740436630550222, 5.045078921288089]], "pbc": [true, true... | 4.390933 | 4.51491 | [
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0.07900070149566... | 6 | 6 | 1.160212 | 2.982179 | 1.162262 | 2.984245 | mattergen | mattergen_base |
mtgn_3339980_Al1V6W1 | Al1 V6 W1 | Al2 V12 W2 | I4/mmm | 139 | 0.000314 | 2025-11-29 09:39:52 | 1,064 | 5.082807 | 5.098938 | 4.164942 | 0.016132 | 0.933996 | 0.917864 | 0.933996 | -70.991248 | 4.959337 | 4.971898 | 5.833502 | -72.020081 | 0.002796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.071152640946158, 4.24233954054e-05, -1.334696503114354], [-0.4384975627001286, 4.0469476542432234, -1.3373010316902263], [-0.020922726053108, -0.0213901051226571, 6.809376046834633]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.071152640946158, 4.2423395405366534e-05, -1.334696503114354], [-0.43849756270012863, 4.0469476542432234, -1.3373010316902263], [-0.020922726053108028, -0.021390105122657137, 6.809376046834633]], "pbc": [true, true, tr... | 5.254912 | 5.833502 | [
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0.06254571309673... | 6 | 6 | 0.742517 | 3.60744 | 0.742822 | 3.604575 | mattergen | mattergen_base |
mtgn_668703_Mg1C1N6 | Mg1 C1 N6 | Mg1 C1 N6 | Pmm2 | 25 | 0.019572 | 2025-11-29 11:06:41 | 1,064 | 1.901737 | 2.607353 | 2.662821 | 0.705616 | 0.055468 | 0.761084 | 0.761084 | -61.803511 | 0.232603 | 0.309663 | 0.158798 | -61.936466 | 0.006908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.171795216145767, -0.0053618546508932, -0.003344131606479], [0.0042052459233451, 5.369583370288113, 0.0050549818286579], [0.0074990772999236, 0.010948306137078, 6.383711416994144]], "pbc": [true, true, true], "a": 3.17... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.171795216145767, -0.005361854650893195, -0.003344131606478969], [0.004205245923345079, 5.369583370288113, 0.005054981828657874], [0.007499077299923623, 0.010948306137078022, 6.383711416994144]], "pbc": [true, true, tr... | 0.233688 | 0.309663 | [
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0.0031164... | 6 | 6 | 0.423928 | -0.075031 | 0.425792 | -0.075463 | mattergen | mattergen_base |
mtgn_3469496_Al1V6Ru1 | Al1 V6 Ru1 | Al1 V6 Ru1 | Pm-3 | 200 | 0.000633 | 2025-11-29 09:57:26 | 1,064 | 5.833041 | 5.824163 | 5.825826 | 0.008878 | 0.001664 | 0.007214 | 0.008878 | -68.426133 | 5.238623 | 5.2543 | 5.246337 | -69.396645 | 0.000929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.793102741241455, 0.0, 0.0015379519900306], [0.0027541844356256, 4.792991800543049, -0.0012286534765744], [0.0, 0.0, 4.79447078704834]], "pbc": [true, true, true], "a": 4.79310298798103, "b": 4.792992749336699, "c": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.793102741241455, 0.0, 0.0015379519900305674], [0.002754184435625596, 4.792991800543049, -0.001228653476574361], [0.0, 0.0, 4.79447078704834]], "pbc": [true, true, true], "a": 4.79310298798103, "b": 4.792992749336699, ... | 5.24642 | 5.2543 | [
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-0.002423996... | 6 | 6 | 0.504601 | 4.126699 | 0.504209 | 4.127406 | mattergen | mattergen_base |
mtgn_3610972_Ti6Tl1Bi1 | Ti6 Tl1 Bi1 | Ti6 Tl1 Bi1 | Pm-3 | 200 | 0.000256 | 2025-11-29 14:35:53 | 1,064 | 4.257003 | 4.258455 | 4.252312 | 0.001451 | 0.006142 | 0.004691 | 0.006142 | -53.099127 | 3.825778 | 3.833515 | 3.833596 | -54.142082 | 0.001258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.295827335507717, 0.0076273340493536, -0.0046521203603053], [-0.0053798557078824, 5.293738979882122, -0.0006425442779664], [0.0098222228618854, 0.0029519008929845, 5.295384639616592]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.295827335507717, 0.007627334049353629, -0.00465212036030531], [-0.00537985570788245, 5.293738979882122, -0.0006425442779664254], [0.009822222861885384, 0.0029519008929844563, 5.295384639616592]], "pbc": [true, true, t... | 3.830963 | 3.833596 | [
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-0.1173288... | 6 | 6 | 0.310887 | 2.886181 | 0.310951 | 2.886878 | mattergen | mattergen_base |
mtgn_3467708_Tl2W2Br12 | Tl2 W2 Br12 | Tl4 W4 Br24 | C2/c | 15 | -0.000043 | 2025-11-29 10:49:39 | 1,064 | 2.554349 | 2.535257 | 2.548013 | 0.019092 | 0.012756 | 0.006336 | 0.019092 | -59.329415 | 0.094329 | 0.086756 | 0.080435 | -59.712036 | 0.027299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.197316597753357, -0.0038624414543614, 0.1860431436750519], [1.9083292563977194, 6.944707442003323, 0.1804583637266473], [0.0304459191115956, 0.0306057984146017, 11.491680288296388]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.197316597753357, -0.00386244145436142, 0.18604314367505187], [1.9083292563977194, 6.944707442003323, 0.1804583637266473], [0.03044591911159556, 0.030605798414601725, 11.491680288296388]], "pbc": [true, true, true], "a... | 0.087174 | 0.094329 | [
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0.0... | 6 | 6 | 0.108056 | 0.04055 | 0.110314 | 0.042914 | mattergen | mattergen_base |
mtgn_860055_Cs2Pt2Cl12 | Cs2 Pt2 Cl12 | Cs3 Pt3 Cl18 | R-3m | 166 | 0.000475 | 2025-11-29 13:38:57 | 1,064 | 1.787061 | 1.81665 | 1.793914 | 0.029589 | 0.022735 | 0.006854 | 0.029589 | -47.958555 | 0.172294 | 0.164671 | 0.176151 | -49.044212 | 0.002719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.366561856771342, -0.0218783896727045, -1.1027689348992675], [-1.316271958524343, 6.227998760282721, -1.1102655690103658], [-0.0417246034434092, -0.0297526796484929, 12.947872935297879]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.366561856771342, -0.021878389672704467, -1.1027689348992675], [-1.316271958524343, 6.227998760282721, -1.1102655690103658], [-0.04172460344340923, -0.02975267964849286, 12.947872935297879]], "pbc": [true, true, true],... | 0.171039 | 0.176151 | [
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-0.00... | 6 | 6 | 0.361366 | 0.079788 | 0.371631 | 0.080421 | mattergen | mattergen_base |
mtgn_654048_Al1Pt6W1 | Al1 Pt6 W1 | Al1 Pt6 W1 | P4/mmm | 123 | -0.000001 | 2025-11-29 13:17:21 | 1,064 | 5.168123 | 5.165076 | 3.27298 | 0.003047 | 1.892095 | 1.895142 | 1.895142 | -56.775127 | 2.705992 | 2.706069 | 3.78357 | -57.01619 | 0.004842 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9361232306158733, -0.00036297077125, 0.0004617029246444], [0.0003542373720285, 3.935725053665777, 0.0004831478188007], [-0.0009352762454284, -0.0013324891320229, 7.929863191775901]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9361232306158733, -0.0003629707712499566, 0.00046170292464442616], [0.0003542373720285375, 3.935725053665777, 0.00048314781880071735], [-0.0009352762454284079, -0.0013324891320229022, 7.929863191775901]], "pbc": [true... | 3.06521 | 3.78357 | [
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mtgn_3559420_As2O2F12 | As2 O2 F12 | As2 O2 F12 | P1 | 1 | -0.001134 | 2025-11-29 09:27:17 | 1,064 | 1.466137 | 1.548344 | 1.561777 | 0.082206 | 0.013434 | 0.09564 | 0.09564 | -65.696249 | 0.501556 | 0.357027 | 0.630436 | -66.843521 | 0.061689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.988350720526952, 0.1585436689547879, 2.090506923863129], [-0.4911213277781586, 5.320671573241828, -0.1827397357283174], [0.4123979009517362, 0.0576311487332953, 9.73094202351003]], "pbc": [true, true, true], "a": 5.41... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.988350720526952, 0.15854366895478791, 2.090506923863129], [-0.4911213277781586, 5.320671573241828, -0.18273973572831742], [0.41239790095173623, 0.057631148733295286, 9.73094202351003]], "pbc": [true, true, true], "a":... | 0.496339 | 0.630436 | [
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mtgn_814978_Ca1Hf1F6 | Ca1 Hf1 F6 | Ca1 Hf1 F6 | P312 | 149 | 0.003798 | 2025-11-29 13:11:21 | 1,064 | 1.464138 | 1.464138 | 1.479527 | 0 | 0.015389 | 0.015389 | 0.015389 | -53.847832 | 0.000649 | 0.000649 | 0.00071 | -54.368092 | 0.004876 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.480181634223529, -0.0029812039310832, -0.0022660886211676], [-2.734125025848594, 4.750450495040098, 0.0003012111419551], [-4.76398631543e-05, -0.0004007187206908, 5.12956578971644]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.480181634223529, -0.002981203931083245, -0.002266088621167592], [-2.734125025848594, 4.750450495040098, 0.0003012111419550794], [-4.763986315434567e-05, -0.0004007187206907907, 5.12956578971644]], "pbc": [true, true, ... | 0.000669 | 0.00071 | [
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mtgn_3541528_Ti6Ga1Sb1 | Ti6 Ga1 Sb1 | Ti6 Ga1 Sb1 | Pm-3 | 200 | 0.001962 | 2025-11-29 13:05:52 | 1,064 | 3.979909 | 3.980806 | 3.982561 | 0.000897 | 0.001754 | 0.002652 | 0.002652 | -56.332525 | 3.715625 | 3.706335 | 3.712787 | -57.194309 | 0.0006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.160695377251401, 0.0057595287674208, -0.0031138430419699], [-0.0007495605392669, 5.162169421695289, -2.50339195893e-05], [0.0032998162271956, 0.0049624860587557, 5.160686932015875]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.160695377251401, 0.0057595287674208065, -0.003113843041969884], [-0.000749560539266863, 5.162169421695289, -2.5033919589262207e-05], [0.003299816227195603, 0.004962486058755709, 5.160686932015875]], "pbc": [true, true... | 3.711582 | 3.715625 | [
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-0.1046083... | 6 | 6 | 0.320157 | 2.037046 | 0.320064 | 2.036863 | mattergen | mattergen_base |
mtgn_3075558_Ti6Sn1Sb1 | Ti6 Sn1 Sb1 | Ti6 Sn1 Sb1 | Pm-3 | 200 | -0.00021 | 2025-11-29 12:20:08 | 1,064 | 4.258304 | 4.258869 | 4.254856 | 0.000565 | 0.004013 | 0.003449 | 0.004013 | -57.264773 | 3.057508 | 3.052043 | 3.043041 | -58.257118 | 0.000587 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.230738346781281, -0.0166874039858729, 0.0199898324241058], [0.0150221881870039, 5.231141321662171, 0.0156080125180192], [-0.0191718931308682, -0.012095048129104, 5.233717626296257]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.230738346781281, -0.016687403985872852, 0.019989832424105795], [0.015022188187003896, 5.231141321662171, 0.015608012518019227], [-0.01917189313086817, -0.012095048129103956, 5.233717626296257]], "pbc": [true, true, tr... | 3.050864 | 3.057508 | [
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-0.08181... | 6 | 6 | 0.307825 | 2.004586 | 0.307736 | 2.004449 | mattergen | mattergen_base |
mtgn_3431072_Hf1Mn1Pt6 | Hf1 Mn1 Pt6 | Hf1 Mn1 Pt6 | P4/mmm | 123 | 0.001372 | 2025-11-29 11:31:12 | 1,064 | 5.767992 | 5.767965 | 6.246769 | 0.000027 | 0.478804 | 0.478777 | 0.478804 | -59.274367 | 3.198271 | 3.198034 | 4.178184 | -61.335571 | 0.010817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9980455108388036, -0.0019950304589736, 0.0021448968535389], [0.0014546132025485, 3.998074081537494, 0.0021979827216297], [-0.0058935756767001, -0.0060342765681149, 7.946787877285449]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9980455108388036, -0.0019950304589736157, 0.002144896853538924], [0.0014546132025484995, 3.998074081537494, 0.002197982721629694], [-0.005893575676700141, -0.006034276568114942, 7.946787877285449]], "pbc": [true, true... | 3.52483 | 4.178184 | [
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0.1093493162... | 6 | 6 | 2.621658 | 4.892721 | 2.553346 | 4.925543 | mattergen | mattergen_base |
mtgn_1317878_Ti6In1Sb1 | Ti6 In1 Sb1 | Ti6 In1 Sb1 | Pm-3 | 200 | 0.000356 | 2025-11-29 13:27:39 | 1,064 | 4.126465 | 4.127373 | 4.127228 | 0.000908 | 0.000145 | 0.000763 | 0.000908 | -55.242763 | 3.727307 | 3.73327 | 3.731342 | -56.252159 | 0.001216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2438532370412245, 0.0009755861844477, 0.0002243782188874], [0.0002787832004733, 5.242480991876892, 0.0017159357902931], [0.0009107669236537, 0.0002170766456051, 5.24295940467896]], "pbc": [true, true, true], "a": 5.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2438532370412245, 0.000975586184447711, 0.00022437821888744933], [0.0002787832004732761, 5.242480991876892, 0.0017159357902931326], [0.0009107669236536924, 0.00021707664560509862, 5.24295940467896]], "pbc": [true, tru... | 3.73064 | 3.73327 | [
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-0.1085... | 6 | 6 | 0.301839 | 1.967446 | 0.30191 | 1.967788 | mattergen | mattergen_base |
mtgn_3639201_Mn1Al1V6 | Mn1 Al1 V6 | Mn1 Al1 V6 | Pm-3 | 200 | 0.000598 | 2025-11-29 10:01:03 | 1,064 | 5.542214 | 5.54391 | 5.541956 | 0.001696 | 0.001955 | 0.000258 | 0.001955 | -67.604335 | 5.028622 | 5.032459 | 5.031518 | -68.617264 | 0.004202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.735309972919185, 0.0003773411170344, 2.57040828881e-05], [-0.0001734863406901, 4.734689769143794, -0.0028599404865252], [0.0003176965416469, 0.0003196215189741, 4.73420473120843]], "pbc": [true, true, true], "a": 4.73... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.735309972919185, 0.00037734111703439694, 2.57040828880782e-05], [-0.00017348634069010854, 4.734689769143794, -0.0028599404865251904], [0.0003176965416468798, 0.0003196215189741153, 4.73420473120843]], "pbc": [true, tr... | 5.030866 | 5.032459 | [
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-0.00449326... | 6 | 6 | 0.631174 | 4.379609 | 0.627367 | 4.378614 | mattergen | mattergen_base |
mtgn_605133_Nb1Cu1Pt6 | Nb1 Cu1 Pt6 | Nb1 Cu1 Pt6 | P4/mmm | 123 | 0.001247 | 2025-11-29 14:43:36 | 1,064 | 4.835076 | 4.834802 | 5.367199 | 0.000274 | 0.532397 | 0.532123 | 0.532397 | -54.053444 | 4.787918 | 4.788769 | 4.524315 | -53.844803 | 0.001867 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.958281523963936, -0.0023083950548322, -0.0010924658832688], [0.0021082849278529, 3.9584069436697615, -0.0005010069211668], [0.0021191180993995, 0.0004089365297888, 7.866856148409955]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.958281523963936, -0.0023083950548322177, -0.0010924658832687738], [0.002108284927852867, 3.9584069436697615, -0.0005010069211667986], [0.0021191180993995386, 0.0004089365297888081, 7.866856148409955]], "pbc": [true, t... | 4.700334 | 4.788769 | [
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0.131795... | 6 | 6 | 1.961295 | 5.871733 | 1.96363 | 5.863312 | mattergen | mattergen_base |
mtgn_3690659_Nb2Ag2Br12 | Nb2 Ag2 Br12 | Nb3 Ag3 Br18 | R3 | 146 | 0.000438 | 2025-11-29 11:15:49 | 1,064 | 2.748565 | 2.840114 | 2.796736 | 0.091549 | 0.043378 | 0.048172 | 0.091549 | -57.351069 | 0.660308 | 0.889577 | 0.847309 | -57.254242 | 0.008497 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.21886500810067, -0.0153342543050751, 2.691288633726924], [2.710395339878722, 6.22875047443292, 1.9707834921888818], [0.0230893603715687, -0.0044527108194277, 12.601340676908443]], "pbc": [true, true, true], "a": 7.704... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.21886500810067, -0.015334254305075101, 2.691288633726924], [2.710395339878722, 6.22875047443292, 1.9707834921888818], [0.023089360371568685, -0.004452710819427662, 12.601340676908443]], "pbc": [true, true, true], "a":... | 0.799065 | 0.889577 | [
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0.0371... | 6 | 6 | 0.127104 | 0.043756 | 0.127062 | 0.043818 | mattergen | mattergen_base |
mtgn_3359968_V6Si1P1 | V6 Si1 P1 | V6 Si1 P1 | Pm-3 | 200 | 0.000575 | 2025-11-29 09:56:24 | 1,064 | 5.619964 | 5.622038 | 5.62472 | 0.002074 | 0.002681 | 0.004756 | 0.004756 | -68.999094 | 4.915272 | 4.915335 | 4.913774 | -69.830009 | 0.002878 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.668872252348689, 0.0009255491421792, -0.0018547018306232], [-1.51747218733e-05, 4.668053758749117, -0.0008299539383534], [0.0014487853991053, 0.0005833948633313, 4.6677736622174875]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.668872252348689, 0.000925549142179239, -0.0018547018306232332], [-1.5174721873291615e-05, 4.668053758749117, -0.0008299539383534083], [0.0014487853991052557, 0.0005833948633312693, 4.6677736622174875]], "pbc": [true, ... | 4.914793 | 4.915335 | [
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0.071517330... | 6 | 6 | 0.373372 | 2.721078 | 0.373784 | 2.721625 | mattergen | mattergen_base |
mtgn_2946534_Li1Ta1F6 | Li1 Ta1 F6 | Li1 Ta1 F6 | P312 | 149 | 0.002768 | 2025-11-29 14:47:57 | 1,064 | 1.59333 | 1.593111 | 1.610746 | 0.00022 | 0.017635 | 0.017415 | 0.017635 | -50.376321 | 0.001255 | 0.001255 | 0.001335 | -50.900234 | 0.002718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.113076158486431, 0.0063265632029237, 0.0011415792390745], [-2.5591901181203616, 4.424022524448968, 0.0064962055554508], [-0.0027972102271527, -0.0052204835839285, 4.775610465418472]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.113076158486431, 0.006326563202923714, 0.001141579239074469], [-2.5591901181203616, 4.424022524448968, 0.006496205555450817], [-0.0027972102271527455, -0.005220483583928467, 4.775610465418472]], "pbc": [true, true, tr... | 0.001282 | 0.001335 | [
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mtgn_797273_Ti1Cu1Pt6 | Ti1 Cu1 Pt6 | Ti1 Cu1 Pt6 | P4/mmm | 123 | 0.000004 | 2025-11-29 20:16:13 | 1,064 | 5.25633 | 5.25635 | 5.977294 | 0.000019 | 0.720944 | 0.720964 | 0.720964 | -52.148031 | 4.563716 | 4.56272 | 4.588163 | -52.487534 | 0.000888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.92601366838148, -0.0005108077302435, 0.0002143388656983], [0.0004551266853768, 3.9259931228087748, 0.0008070856993093], [-0.0004760206682612, -0.0016826994574854, 7.827061868898326]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.92601366838148, -0.0005108077302435092, 0.0002143388656983389], [0.0004551266853768245, 3.9259931228087748, 0.0008070856993092661], [-0.00047602066826122886, -0.0016826994574853822, 7.827061868898326]], "pbc": [true, ... | 4.571533 | 4.588163 | [
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0.105098855961... | 6 | 6 | 2.390287 | 6.185606 | 2.390167 | 6.182712 | mattergen | mattergen_base |
mtgn_4179384_AgMoI6 | Ag2 Mo2 I12 | Ag1 Mo1 I6 | P1 | 1 | 0.005224 | 2025-11-29 20:24:33 | 1,064 | 2.457223 | 2.562357 | 2.738902 | 0.105133 | 0.176546 | 0.281679 | 0.281679 | -47.399593 | 1.634609 | 2.197196 | 1.807896 | -47.72229 | 0.011902 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.297846256067626, -0.0094141740464589, 0.8196737081117783], [0.8869363846283453, 9.012199226937788, 0.6866346389836084], [-0.0168948489592869, 0.0031014486084205, 9.453643373613035]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.297846256067626, -0.009414174046458893, 0.8196737081117783], [0.8869363846283453, 9.012199226937788, 0.6866346389836084], [-0.016894848959286925, 0.003101448608420479, 9.453643373613035]], "pbc": [true, true, true], "... | 1.8799 | 2.197196 | [
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0.12469... | 6 | 6 | 0.159933 | -0.012258 | 0.160245 | -0.012858 | mattergen | mattergen_base |
mtgn_1386337_Ti6Zn1Cu1 | Ti6 Zn1 Cu1 | Ti6 Zn1 Cu1 | Pm-3 | 200 | 0.000651 | 2025-11-29 19:04:28 | 1,064 | 5.293444 | 5.292188 | 5.289206 | 0.001256 | 0.002982 | 0.004238 | 0.004238 | -52.206859 | 5.151335 | 5.153596 | 5.157683 | -53.401039 | 0.000832 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.019671040600236, -0.0016770087741411, 0.0035804476835791], [0.0026351118657061, 5.019585759275323, 0.003335062163491], [-0.0027809460842604, -0.001567313916594, 5.019603767658501]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.019671040600236, -0.001677008774141137, 0.003580447683579142], [0.0026351118657061156, 5.019585759275323, 0.003335062163491037], [-0.002780946084260378, -0.0015673139165940473, 5.019603767658501]], "pbc": [true, true,... | 5.154205 | 5.157683 | [
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mtgn_814369_La1B1F6 | La1 B1 F6 | La1 B1 F6 | P1 | 1 | 0.001509 | 2025-11-29 18:53:18 | 1,064 | 1.447999 | 1.445614 | 1.413471 | 0.002385 | 0.032143 | 0.034528 | 0.034528 | -50.39361 | 0.000587 | 0.000588 | 0.00046 | -50.883709 | 0.021839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.381782523906271, -0.1293459616481558, 1.0700040720186679], [0.3643332449459825, 4.556502062467398, 0.8282982821191163], [0.0055681913898498, 0.0653946943214679, 6.608197554576825]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.381782523906271, -0.1293459616481558, 1.0700040720186679], [0.36433324494598246, 4.556502062467398, 0.8282982821191163], [0.005568191389849771, 0.06539469432146792, 6.608197554576825]], "pbc": [true, true, true], "a":... | 0.000545 | 0.000588 | [
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mtgn_632808_K2Cl2F12 | K2 Cl2 F12 | K2 Cl2 F12 | Cm | 8 | 0.000079 | 2025-11-29 19:19:48 | 1,064 | 1.869185 | 1.870308 | 1.875861 | 0.001123 | 0.005553 | 0.006676 | 0.006676 | -46.702714 | 0.007276 | 0.007111 | 0.007303 | -47.76812 | 0.00755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2872024043304116, 0.0760586761045293, 2.0200771973914167], [2.4165127736614562, 7.053478685507402, 1.1205335950438071], [0.0059805202749725, 0.0970070144485546, 7.556846611486598]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2872024043304116, 0.07605867610452934, 2.0200771973914167], [2.4165127736614562, 7.053478685507402, 1.1205335950438071], [0.005980520274972509, 0.0970070144485546, 7.556846611486598]], "pbc": [true, true, true], "a": ... | 0.00723 | 0.007303 | [
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-0.22672339... | 6 | 6 | 0.299828 | 0.288085 | 0.295615 | 0.282587 | mattergen | mattergen_base |
mtgn_3507908_Cr1Fe1F6 | Cr1 Fe1 F6 | Cr1 Fe1 F6 | P4/m | 83 | 0.001282 | 2025-11-29 20:12:07 | 1,064 | 0.43309 | 0.614531 | 0.61418 | 0.181441 | 0.000351 | 0.181089 | 0.181441 | -44.280984 | 1.351912 | 2.306068 | 2.30413 | -45.13966 | 0.051555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.889217038509791, -0.0218223108882913, 0.0248055912138503], [0.0408417561835743, 5.370228672018524, 0.0310281808387858], [-0.0250253377582279, -0.0297137175143446, 5.367301539652008]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.889217038509791, -0.0218223108882913, 0.024805591213850287], [0.04084175618357429, 5.370228672018524, 0.031028180838785804], [-0.025025337758227913, -0.029713717514344647, 5.367301539652008]], "pbc": [true, true, true... | 1.98737 | 2.306068 | [
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-0.12525... | 6 | 6 | -0.080688 | 0.143634 | -0.056239 | 0.141942 | mattergen | mattergen_base |
mtgn_4054707_SrTiF6 | Sr1 Ti1 F6 | Sr1 Ti1 F6 | P312 | 149 | 0.00179 | 2025-11-29 19:21:19 | 1,064 | 1.609846 | 1.610157 | 1.624594 | 0.000311 | 0.014437 | 0.014748 | 0.014748 | -48.917276 | 0.002112 | 0.002112 | 0.002185 | -49.972183 | 0.003445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.526768265992395, 0.0032083955173677, -0.002874361808852], [-2.7643002348527914, 4.788650467077115, -0.0029350609833776], [0.0005244555764032, 0.0027653549493498, 5.130129257227866]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.526768265992395, 0.0032083955173677417, -0.0028743618088519904], [-2.7643002348527914, 4.788650467077115, -0.002935060983377647], [0.0005244555764032284, 0.002765354949349782, 5.130129257227866]], "pbc": [true, true, ... | 0.002136 | 0.002185 | [
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mtgn_3464854_Ti1Sn1Pt6 | Ti1 Sn1 Pt6 | Ti1 Sn1 Pt6 | P4/mmm | 123 | -0.000001 | 2025-11-29 19:08:51 | 1,064 | 6.303562 | 6.304585 | 4.636064 | 0.001023 | 1.668521 | 1.667498 | 1.668521 | -53.14786 | 3.549422 | 3.548449 | 3.255671 | -53.224094 | 0.005458 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9894260971044746, -0.0013187977776603, -0.0003272745403277], [0.0012981914526265, 3.98944683794808, 0.0001396307929932], [-0.0006716787642976, 0.000104410433733, 8.08460768065817]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9894260971044746, -0.0013187977776602606, -0.00032727454032766305], [0.0012981914526264916, 3.98944683794808, 0.00013963079299316784], [-0.0006716787642975784, 0.00010441043373299114, 8.08460768065817]], "pbc": [true,... | 3.451181 | 3.549422 | [
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0.12641896589166... | 6 | 6 | 2.441487 | 4.688294 | 2.452024 | 4.685282 | mattergen | mattergen_base |
mtgn_3449615_Li1Nb1Pt6 | Li1 Nb1 Pt6 | Li1 Nb1 Pt6 | P4/mmm | 123 | 0.001885 | 2025-11-29 20:40:46 | 1,064 | 7.384439 | 7.383929 | 5.970203 | 0.00051 | 1.413726 | 1.414236 | 1.414236 | -53.400536 | 4.559182 | 4.559836 | 4.897941 | -52.726509 | 0.001398 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9559045918150892, 0.00192868542678, 1.281716042e-07], [-0.0019403445372065, 3.9558441599907503, -0.0011677823521664], [-5.66690071345e-05, 0.0022508193324503, 7.874510046078156]], "pbc": [true, true, true], "a": 3.955... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9559045918150892, 0.001928685426779981, 1.2817160422787228e-07], [-0.0019403445372065153, 3.9558441599907503, -0.0011677823521663746], [-5.666900713452205e-05, 0.0022508193324503275, 7.874510046078156]], "pbc": [true,... | 4.672319 | 4.897941 | [
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0.1268220716... | 6 | 6 | 1.951148 | 4.805067 | 1.95252 | 4.802295 | mattergen | mattergen_base |
mtgn_3577891_Ti6Tl1In1 | Ti6 Tl1 In1 | Ti6 Tl1 In1 | Pm-3 | 200 | 0.000331 | 2025-11-29 20:01:49 | 1,064 | 3.936606 | 3.936847 | 3.935613 | 0.000241 | 0.001234 | 0.000993 | 0.001234 | -51.783933 | 4.51413 | 4.512977 | 4.513198 | -52.964264 | 0.001184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.280234770548167, 0.0003564479876433, 0.0034996748289077], [-0.0012382900199184, 5.280229015533007, -0.0005230351925513], [-0.001244399298908, -0.0006353421380348, 5.280884487287361]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.280234770548167, 0.00035644798764332067, 0.003499674828907714], [-0.0012382900199184041, 5.280229015533007, -0.0005230351925513217], [-0.0012443992989079852, -0.0006353421380347551, 5.280884487287361]], "pbc": [true, ... | 4.513435 | 4.51413 | [
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mtgn_3625519_Ti1Pd1Pt6 | Ti1 Pd1 Pt6 | Ti1 Pd1 Pt6 | P4/mmm | 123 | 0.00028 | 2025-11-29 19:15:32 | 1,064 | 4.947581 | 4.946502 | 6.205288 | 0.001079 | 1.258785 | 1.257706 | 1.258785 | -53.290986 | 5.443185 | 5.445868 | 5.193216 | -53.353745 | 0.000205 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9589783344261114, 0.0002370985192484, -0.0009032051507114], [-0.0002123085128218, 3.9592324359268036, -0.0003226915889435], [0.0010981646535999, 0.0010630429149118, 7.911948195892773]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9589783344261114, 0.0002370985192484342, -0.0009032051507113972], [-0.00021230851282184765, 3.9592324359268036, -0.0003226915889435316], [0.001098164653599862, 0.001063042914911841, 7.911948195892773]], "pbc": [true, ... | 5.360757 | 5.445868 | [
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0.127486851... | 6 | 6 | 1.288557 | 4.93 | 1.288557 | 4.929939 | mattergen | mattergen_base |
mtgn_3337542_Ta1Cd1Pt6 | Ta1 Cd1 Pt6 | Ta1 Cd1 Pt6 | P4/mmm | 123 | -0.000001 | 2025-11-29 19:11:22 | 1,064 | 6.387306 | 6.387497 | 5.875812 | 0.000191 | 0.511685 | 0.511494 | 0.511685 | -53.448886 | 3.039701 | 3.040135 | 3.214245 | -53.192802 | 0.003931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.006439776574286, 0.001501328365361, -0.0029698190535773], [-0.0015669516044258, 4.006483863573902, -0.0040254397210781], [0.0041714281349835, 0.0061981413633409, 8.100304907027523]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.006439776574286, 0.001501328365361024, -0.0029698190535772575], [-0.0015669516044257948, 4.006483863573902, -0.0040254397210780606], [0.004171428134983493, 0.006198141363340893, 8.100304907027523]], "pbc": [true, true... | 3.098027 | 3.214245 | [
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0.13570081... | 6 | 6 | 1.972127 | 4.025322 | 1.97823 | 4.013301 | mattergen | mattergen_base |
mtgn_3384480_Mn1Al1Pt6 | Mn1 Al1 Pt6 | Mn1 Al1 Pt6 | P4/mmm | 123 | 0 | 2025-11-29 19:00:10 | 1,064 | 5.293564 | 5.30216 | 5.488381 | 0.008596 | 0.186221 | 0.194817 | 0.194817 | -51.709285 | 3.709788 | 3.70416 | 4.585687 | -53.419102 | 0.016923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9331589181352875, -0.0002098105761589, 0.0002531232653389], [0.0001643681489596, 3.933501285264057, -0.0005584109965679], [-0.0003759367944976, 0.0013242980872438, 7.860157265079511]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9331589181352875, -0.0002098105761589211, 0.00025312326533891193], [0.0001643681489595958, 3.933501285264057, -0.0005584109965679428], [-0.00037593679449759825, 0.0013242980872437537, 7.860157265079511]], "pbc": [true... | 3.999878 | 4.585687 | [
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0.1147399952... | 6 | 6 | 2.424913 | 4.592129 | 2.373071 | 4.638854 | mattergen | mattergen_base |
mtgn_4022355_TaTlF6 | Ta1 Tl1 F6 | Ta1 Tl1 F6 | P312 | 149 | 0.000542 | 2025-11-29 21:07:49 | 1,064 | 1.546739 | 1.546772 | 1.564258 | 0.000032 | 0.017486 | 0.017519 | 0.017519 | -48.875492 | 0.001552 | 0.001552 | 0.001598 | -49.367298 | 0.0104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.803150704271838, 0.010479915823218, -0.0015910522794087], [-2.908124612796987, 5.024288032265892, -0.0042462167377279], [-0.0004953918970233, 0.0043930763015114, 5.977137279342675]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.803150704271838, 0.01047991582321798, -0.0015910522794086884], [-2.908124612796987, 5.024288032265892, -0.004246216737727871], [-0.0004953918970233057, 0.00439307630151138, 5.977137279342675]], "pbc": [true, true, tru... | 0.001567 | 0.001598 | [
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mtgn_3575684_Ba1Ce1F6 | Ba1 Ce1 F6 | Ba1 Ce1 F6 | Pmmm | 47 | 0.006171 | 2025-11-29 21:30:42 | 1,064 | 1.811861 | 1.791908 | 1.828754 | 0.019953 | 0.036846 | 0.016892 | 0.036846 | -48.783471 | 0.006457 | 0.005943 | 0.00637 | -49.292801 | 0.005779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.001443977364313, -0.0107406496484841, 0.0043593429409033], [0.0161674762516756, 5.625672024296783, 0.0069688149102864], [-0.0097306382832584, 0.0039879833836343, 6.117011056060098]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.001443977364313, -0.010740649648484092, 0.004359342940903307], [0.01616747625167564, 5.625672024296783, 0.006968814910286364], [-0.009730638283258352, 0.00398798338363433, 6.117011056060098]], "pbc": [true, true, true... | 0.006257 | 0.006457 | [
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mtgn_666131_Ce1Co1F6 | Ce1 Co1 F6 | Ce4 Co4 F24 | Fm-3m | 225 | 0.001143 | 2025-11-29 21:35:17 | 1,064 | 1.120737 | 1.119104 | 1.117826 | 0.001633 | 0.001278 | 0.00291 | 0.00291 | -46.674791 | 1.421074 | 1.42355 | 1.424863 | -47.35178 | 0.018976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.148323078011742, -0.0025981281810827, 2.972326100898921], [1.7186122313602603, 4.853911374096524, 2.970968434076102], [8.79195763691e-05, 0.0018658002526824, 5.94482589409584]], "pbc": [true, true, true], "a": 5.94474... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.148323078011742, -0.0025981281810827394, 2.972326100898921], [1.7186122313602603, 4.853911374096524, 2.970968434076102], [8.791957636913866e-05, 0.0018658002526823689, 5.94482589409584]], "pbc": [true, true, true], "a... | 1.423162 | 1.424863 | [
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mtgn_4085692_SrNbF6 | Sr1 Nb1 F6 | Sr3 Nb3 F18 | R-3m | 166 | 0.010194 | 2025-11-29 21:10:02 | 1,064 | 1.593739 | 1.600122 | 1.589438 | 0.006383 | 0.010684 | 0.004301 | 0.010684 | -48.881342 | 0.014275 | 0.01378 | 0.014596 | -49.044533 | 0.019841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.892466014559646, 0.0036823768713135, -0.5384264331223692], [-0.606242813010619, 4.852943858766927, -0.546068867459119], [-0.002682609400952, 0.0040996856582388, 4.923011188603467]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.892466014559646, 0.0036823768713135337, -0.5384264331223692], [-0.606242813010619, 4.852943858766927, -0.546068867459119], [-0.0026826094009519525, 0.004099685658238818, 4.923011188603467]], "pbc": [true, true, true],... | 0.014217 | 0.014596 | [
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mtgn_2936083_Cr1Si1Ni6 | Cr1 Si1 Ni6 | Cr1 Si1 Ni6 | P4/mmm | 123 | 0.000997 | 2025-11-29 22:48:29 | 1,064 | 6.239394 | 6.238806 | 6.377487 | 0.000588 | 0.138681 | 0.138093 | 0.138681 | -49.204324 | 5.315669 | 5.320169 | 4.394968 | -51.461967 | 0.009302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5208131097853337, 0.0060845111710178, -0.0011935447120333], [-0.0061186821039371, 3.519892930710425, -0.0019121337927302], [0.0026850553702682, 0.0039584244901202, 7.020393658571104]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5208131097853337, 0.0060845111710177745, -0.0011935447120333081], [-0.006118682103937066, 3.519892930710425, -0.00191213379273022], [0.0026850553702681993, 0.003958424490120238, 7.020393658571104]], "pbc": [true, true... | 5.010268 | 5.320169 | [
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mtgn_3249190_Ce1Mg1F6 | Ce1 Mg1 F6 | Ce1 Mg1 F6 | P312 | 149 | 0.002632 | 2025-11-30 07:06:25 | 1,064 | 1.673834 | 1.674521 | 1.690776 | 0.000687 | 0.016255 | 0.016942 | 0.016942 | -47.350574 | 0.00454 | 0.004539 | 0.004761 | -47.958359 | 0.003147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3372874466453695, -0.0052181275109713, 0.0008255780550308], [-2.653302908175238, 4.632522019331098, -0.0020411230339868], [-0.002712426604922, -0.0030263464916952, 4.961997500264809]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3372874466453695, -0.005218127510971313, 0.0008255780550308164], [-2.653302908175238, 4.632522019331098, -0.002041123033986819], [-0.002712426604921977, -0.0030263464916951578, 4.961997500264809]], "pbc": [true, true,... | 0.004613 | 0.004761 | [
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mtgn_777743_In1Ni6W1 | In1 Ni6 W1 | In1 Ni6 W1 | P4/mmm | 123 | 0.001852 | 2025-11-29 21:39:43 | 1,064 | 6.633517 | 6.632834 | 6.558674 | 0.000683 | 0.07416 | 0.074843 | 0.074843 | -49.129236 | 5.52042 | 5.52114 | 3.308535 | -51.06617 | 0.000683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.662501450085145, 0.0026550133533684, -0.0022481547605629], [-0.0026495623322321, 3.662548746594788, -0.0007383643937506], [0.0035205139609657, 0.0013550077787061, 7.419009197872612]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.662501450085145, 0.002655013353368423, -0.0022481547605628966], [-0.002649562332232102, 3.662548746594788, -0.0007383643937506323], [0.003520513960965743, 0.0013550077787060927, 7.419009197872612]], "pbc": [true, true... | 4.783365 | 5.52114 | [
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0.088089... | 6 | 6 | 1.148893 | 0.811974 | 1.148811 | 0.811795 | mattergen | mattergen_base |
mtgn_1295564_Ga2As2Br12 | Ga2 As2 Br12 | Ga2 As2 Br12 | P1 | 1 | 0.001809 | 2025-11-29 22:46:19 | 1,064 | 2.002269 | 2.051339 | 1.967394 | 0.04907 | 0.083945 | 0.034875 | 0.083945 | -45.054006 | 0.009015 | 0.009579 | 0.006404 | -45.078705 | 0.057394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.689423824409259, -0.0497574891214037, 0.0839657596633961], [-0.4927577501712887, 7.65729818210649, -0.585789941516896], [-0.0773219512563205, -0.0116710349919288, 11.486839532562916]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.689423824409259, -0.04975748912140366, 0.08396575966339606], [-0.4927577501712887, 7.65729818210649, -0.585789941516896], [-0.07732195125632048, -0.011671034991928833, 11.486839532562916]], "pbc": [true, true, true], ... | 0.008333 | 0.009579 | [
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0.00283... | 6 | 6 | 0.069565 | 0.014981 | 0.070277 | 0.014408 | mattergen | mattergen_base |
mtgn_682212_Au1O1F6 | Au1 O1 F6 | Au1 O1 F6 | P1 | 1 | 0.015099 | 2025-12-01 08:08:45 | 1,064 | 1.939857 | 1.372415 | 2.084316 | 0.567442 | 0.711901 | 0.144459 | 0.711901 | -23.355975 | 0.092971 | 0.062627 | 0.157078 | -23.889767 | 0.028478 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.724970122827957, -0.4020168854132601, 1.0899878437696051], [0.9624133128617216, 3.521971406049501, 1.1340227702161358], [-0.0213061902664161, -1.4206822272969855, 7.008193530218982]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.727089942533792, -0.39651486205989295, 1.0864372275383356], [0.9665351234953135, 3.517415258560546, 1.1266490558935187], [-0.03036391556331892, -1.4350103688826819, 7.020441239359286]], "pbc": [true, true, true], "a":... | 0.104225 | 0.157078 | [
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mtgn_676976_Na1Tl6Pb1 | Na1 Tl6 Pb1 | Na2 Tl12 Pb2 | I4/mmm | 139 | 0.000234 | 2025-12-01 08:22:49 | 1,064 | 3.494464 | 3.541335 | 3.014042 | 0.046871 | 0.527294 | 0.480422 | 0.527294 | -18.564115 | 6.627826 | 6.618365 | 6.369603 | -19.480488 | 0.021007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.369326538240322, 0.0068157320831053, -1.5488133564691153], [-0.4563878211537079, 5.347965861871322, -1.558811172179357], [-0.3482155082529652, -0.36422274589937, 8.872806363116695]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.369326538240322, 0.006815732083105277, -1.5488133564691153], [-0.4563878211537079, 5.347965861871322, -1.558811172179357], [-0.34821550825296516, -0.36422274589937, 8.872806363116695]], "pbc": [true, true, true], "a":... | 6.538598 | 6.627826 | [
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-0.044150... | 6 | 6 | 1.096935 | 2.254709 | 1.09829 | 2.240066 | mattergen | mattergen_base |
mtgn_675434_Ag1Sn1Pd6 | Ag1 Sn1 Pd6 | Ag1 Sn1 Pd6 | P-6m2 | 187 | 0.000976 | 2025-12-01 08:19:46 | 1,064 | 4.297474 | 4.165852 | 4.160873 | 0.131622 | 0.004979 | 0.136601 | 0.136601 | -39.986933 | 5.023602 | 4.394419 | 4.395436 | -40.058746 | 0.001075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.651326019159022, 0.0100519552211612, -0.0124833142237924], [-0.0201261250461679, 4.923260719204035, -2.856579633047889], [0.0112761544231414, 0.0095660793002305, 5.691411238975717]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.651326019159022, 0.01005195522116124, -0.012483314223792417], [-0.020126125046167894, 4.923260719204035, -2.856579633047889], [0.011276154423141433, 0.009566079300230514, 5.691411238975717]], "pbc": [true, true, true]... | 4.604486 | 5.023602 | [
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0.057652... | 6 | 6 | 0.85997 | 1.905939 | 0.859136 | 1.900285 | mattergen | mattergen_base |
mtgn_754758_Mg6Tl1Sb1 | Mg6 Tl1 Sb1 | Mg6 Tl1 Sb1 | P-6m2 | 187 | 0.003221 | 2025-12-01 07:08:45 | 1,064 | 5.148974 | 6.062938 | 6.061319 | 0.913964 | 0.001619 | 0.912345 | 0.913964 | -15.921254 | 2.45781 | 4.05231 | 4.050529 | -16.624466 | 0.007629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.207537784667472, 0.003152911283768, -0.0030896580369121], [-0.0051333031873873, 5.5346078775924985, -3.205863980808554], [0.0039990156196564, 0.0099444405216501, 6.396170589533842]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.207537784667472, 0.0031529112837680407, -0.0030896580369121234], [-0.0051333031873873145, 5.5346078775924985, -3.205863980808554], [0.003999015619656401, 0.009944440521650104, 6.396170589533842]], "pbc": [true, true, ... | 3.520216 | 4.05231 | [
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mtgn_775415_H1Pd1F6 | H1 Pd1 F6 | H1 Pd1 F6 | P1 | 1 | -0.000365 | 2025-12-01 00:01:59 | 1,064 | 1.687129 | 2.250499 | 1.706785 | 0.56337 | 0.543715 | 0.019655 | 0.56337 | -28.584388 | 0.343809 | 0.376494 | 0.223637 | -28.804831 | 0.029621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707047762135783, -0.0181704953770318, -0.4702202420495427], [-2.0282325472204845, 3.965228905626835, -2.3080513929963433], [-0.2029622283009518, -0.0088359848119133, 5.79576508582912]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707047762135783, -0.01817049537703177, -0.47022024204954266], [-2.0282325472204845, 3.965228905626835, -2.3080513929963433], [-0.20296222830095176, -0.008835984811913281, 5.79576508582912]], "pbc": [true, true, true],... | 0.314647 | 0.376494 | [
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mtgn_761896_Tm1Lu1Al6 | Tm1 Lu1 Al6 | Tm1 Lu1 Al6 | P-6m2 | 187 | 0.000057 | 2025-12-01 07:49:39 | 1,064 | 4.217617 | 5.443139 | 5.454561 | 1.225522 | 0.011422 | 1.236944 | 1.236944 | -36.896527 | 6.260455 | 3.371952 | 3.362489 | -34.667309 | 0.00754 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.686559015981556, -0.0021309835040712, 0.0001449459220912], [0.0025972918100409, 5.296425007992144, -3.0541872611534724], [-0.0001810002711892, -0.0039225820146453, 6.116294671039344]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.686559015981556, -0.0021309835040712213, 0.00014494592209124565], [0.0025972918100408654, 5.296425007992144, -3.0541872611534724], [-0.0001810002711891607, -0.003922582014645279, 6.116294671039344]], "pbc": [true, tru... | 4.331632 | 6.260455 | [
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mtgn_766968_Li1As1F6 | Li1 As1 F6 | Li1 As1 F6 | P312 | 149 | 0.002262 | 2025-12-01 06:48:10 | 1,064 | 1.507979 | 1.508576 | 1.508543 | 0.000597 | 0.000033 | 0.000564 | 0.000597 | -36.14199 | 0.000829 | 0.000829 | 0.000829 | -36.699402 | 0.001083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.587572194362157, 0.0022683522608479, 0.0014581176958217], [0.0019919623053405, 4.266224844301964, -2.468902101887274], [-0.0006043186003033, 0.0019816496193461, 4.930988211153578]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.587572194362157, 0.002268352260847904, 0.001458117695821674], [0.0019919623053404876, 4.266224844301964, -2.468902101887274], [-0.0006043186003033309, 0.0019816496193461376, 4.930988211153578]], "pbc": [true, true, tr... | 0.000829 | 0.000829 | [
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mtgn_792332_Sr1Pt1F6 | Sr1 Pt1 F6 | Sr2 Pt2 F12 | C2/m | 12 | 0.001259 | 2025-11-30 22:16:02 | 1,064 | 1.807708 | 1.814197 | 1.810141 | 0.006488 | 0.004056 | 0.002433 | 0.006488 | -37.470009 | 0.00307 | 0.003114 | 0.003287 | -37.878185 | 0.002779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.733010592324907, -0.0095992377088793, 1.0061376648601057], [-0.3912876146142422, 4.718947488405715, 1.0008949621874716], [0.0110865442020583, 0.0150383628867395, 5.211212755291995]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.733010592324907, -0.009599237708879337, 1.0061376648601057], [-0.39128761461424216, 4.718947488405715, 1.0008949621874716], [0.011086544202058323, 0.01503836288673945, 5.211212755291995]], "pbc": [true, true, true], "... | 0.003157 | 0.003287 | [
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mtgn_674530_Ce1Mg1H6 | Ce1 Mg1 H6 | Ce3 Mg3 H18 | R-3m | 166 | 0.010548 | 2025-12-01 08:06:13 | 1,064 | 4.037403 | 4.037309 | 4.025721 | 0.000094 | 0.011589 | 0.011683 | 0.011683 | -29.415727 | 0.804316 | 0.836101 | 0.780593 | -29.709957 | 0.006168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175859372021037, 0.0176469642904029, -0.4791080486715583], [-0.532581020341778, 4.144930542862767, -0.4713057557319852], [0.0192511575568845, 0.0154784051579529, 4.2036696118829076]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175859372021037, 0.017646964290402942, -0.4791080486715583], [-0.532581020341778, 4.144930542862767, -0.4713057557319852], [0.01925115755688453, 0.015478405157952886, 4.2036696118829076]], "pbc": [true, true, true], "... | 0.807004 | 0.836101 | [
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mtgn_793484_Ba6Na1Rh1 | Ba6 Na1 Rh1 | Ba18 Na3 Rh3 | R-3 | 148 | 0.000479 | 2025-11-30 20:25:44 | 1,064 | 3.162704 | 3.172967 | 3.153232 | 0.010263 | 0.019736 | 0.009473 | 0.019736 | -20.913926 | 2.773734 | 2.829827 | 2.739538 | -20.993814 | 0.001647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.608107743031253, -0.0248868866856147, -1.3218156858006609], [-1.5542541749939314, 7.452701710287373, -1.3100282397007537], [-0.0174285098934148, -0.0174109914040037, 7.720815095684961]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.608107743031253, -0.024886886685614736, -1.3218156858006609], [-1.5542541749939314, 7.452701710287373, -1.3100282397007537], [-0.017428509893414754, -0.01741099140400369, 7.720815095684961]], "pbc": [true, true, true]... | 2.781033 | 2.829827 | [
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mtgn_681816_Cs1Te1Br6 | Cs1 Te1 Br6 | Cs3 Te3 Br18 | R-3m | 166 | 0.006578 | 2025-12-01 08:02:10 | 1,064 | 2.239823 | 2.25498 | 2.233065 | 0.015157 | 0.021915 | 0.006758 | 0.021915 | -19.058891 | 0.341478 | 0.342686 | 0.333286 | -19.395561 | 0.007539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.776741298881109, -0.003318758859301, -1.4719413817430544], [-1.792367865724477, 6.532679521878542, -1.4815545505588725], [0.0042333794444779, 0.0119584964905567, 6.938070331139974]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.776741298881109, -0.003318758859300967, -1.4719413817430544], [-1.792367865724477, 6.532679521878542, -1.4815545505588725], [0.00423337944447794, 0.011958496490556718, 6.938070331139974]], "pbc": [true, true, true], "... | 0.33915 | 0.342686 | [
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0.0022973... | 6 | 6 | 0.147872 | 0.009089 | 0.152286 | 0.010902 | mattergen | mattergen_base |
mtgn_789794_Mg6Tl1In1 | Mg6 Tl1 In1 | Mg6 Tl1 In1 | P-6m2 | 187 | -0.000127 | 2025-11-30 22:16:33 | 1,064 | 3.091898 | 5.841187 | 5.842204 | 2.749289 | 0.001018 | 2.750306 | 2.750306 | -14.076915 | 8.578178 | 10.677531 | 10.680293 | -14.865891 | 0.004839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.209859655169942, -0.0014234364318017, 0.0003921671890029], [0.0022107082851373, 5.546273501393852, -3.193062011502688], [-0.0004483329640132, -0.0070679104865542, 6.399551721177869]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.209859655169942, -0.0014234364318017258, 0.0003921671890028679], [0.002210708285137317, 5.546273501393852, -3.193062011502688], [-0.0004483329640131738, -0.007067910486554237, 6.399551721177869]], "pbc": [true, true, ... | 9.978667 | 10.680293 | [
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mtgn_782908_Ca1Ce1Bi6 | Ca1 Ce1 Bi6 | Ca1 Ce1 Bi6 | P4/mmm | 123 | 0.000591 | 2025-11-30 22:42:58 | 1,064 | 4.236019 | 4.236594 | 3.798944 | 0.000575 | 0.437651 | 0.437075 | 0.437651 | -34.455871 | 5.318708 | 5.319721 | 4.930291 | -34.499889 | 0.000957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.972936778202596, 0.0004210481689097, 0.0004487430891197], [-0.0002396627139935, 4.9743373570267595, 0.0005321786279608], [-0.0012455884505935, -0.0014272040596436, 10.027139090989094]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.972936778202596, 0.0004210481689096829, 0.0004487430891197356], [-0.0002396627139934528, 4.9743373570267595, 0.0005321786279607989], [-0.0012455884505935487, -0.0014272040596436362, 10.027139090989094]], "pbc": [true,... | 5.189574 | 5.319721 | [
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mtgn_780388_Na1Tl1In6 | Na1 Tl1 In6 | Na2 Tl2 In12 | Amm2 | 38 | 0.001482 | 2025-11-30 23:22:12 | 1,064 | 4.630171 | 3.689367 | 3.670433 | 0.940804 | 0.018934 | 0.959738 | 0.959738 | -19.176343 | 7.414013 | 6.897118 | 6.906582 | -20.310692 | 0.013604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.367464119186318, -0.0002018503709657, -0.0013319846510172], [-9.7388666791e-05, 6.388774358223529, -1.8088225047177482], [0.0017008649805241, -0.1331668313514174, 6.638501122372548]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.367464119186318, -0.00020185037096569894, -0.0013319846510172143], [-9.738866679104825e-05, 6.388774358223529, -1.8088225047177482], [0.00170086498052413, -0.13316683135141735, 6.638501122372548]], "pbc": [true, true,... | 7.072571 | 7.414013 | [
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mtgn_796317_Ba1Se1F6 | Ba1 Se1 F6 | Ba3 Se3 F18 | R-3m | 166 | -0.000006 | 2025-11-30 21:40:33 | 1,064 | 1.813646 | 1.831204 | 1.835568 | 0.017559 | 0.004363 | 0.021922 | 0.021922 | -36.5202 | 0.003281 | 0.00314 | 0.003105 | -37.056961 | 0.000583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8238852069052793, -0.0139765382582331, -3.315356333662463], [-0.0072856510581026, 4.940354272369523, -1.096873736232342], [0.0011891740994382, 0.0321214171121112, 6.634103297927411]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8238852069052793, -0.013976538258233117, -3.315356333662463], [-0.007285651058102641, 4.940354272369523, -1.096873736232342], [0.0011891740994381516, 0.03212141711211121, 6.634103297927411]], "pbc": [true, true, true]... | 0.003175 | 0.003281 | [
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mtgn_800738_Sr1Ag1F6 | Sr1 Ag1 F6 | Sr1 Ag1 F6 | P-1 | 2 | 0.004918 | 2025-11-30 21:42:33 | 1,064 | 2.151432 | 2.327571 | 2.33119 | 0.176139 | 0.003618 | 0.179758 | 0.179758 | -31.029263 | 0.066026 | 0.199221 | 0.166267 | -31.597269 | 0.015587 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.637845546995802, -0.039947342776051, 2.3144221027105], [1.6460010837339967, 4.824872002302792, 2.2513504880518593], [0.0144529748807248, -0.009466923854689, 5.9753412644991455]], "pbc": [true, true, true], "a": 5.1834... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.637845546995802, -0.03994734277605097, 2.3144221027105], [1.6460010837339967, 4.824872002302792, 2.2513504880518593], [0.01445297488072483, -0.009466923854688976, 5.9753412644991455]], "pbc": [true, true, true], "a": ... | 0.143838 | 0.199221 | [
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mtgn_795050_Ag1Rh1F6 | Ag1 Rh1 F6 | Ag2 Rh2 F12 | C2/m | 12 | 0.004807 | 2025-11-30 22:15:51 | 1,064 | 1.695727 | 1.575022 | 1.44336 | 0.120705 | 0.131662 | 0.252367 | 0.252367 | -31.516301 | 0.309336 | 0.692022 | 2.017099 | -32.267426 | 0.014264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.113333564486999, 0.0200119784035112, -0.6315565175019512], [-2.3423081740499585, 4.545738787693596, -0.6637564661927045], [0.0979424424218689, 0.1865043546218691, 5.322341037068]], "pbc": [true, true, true], "a": 5.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.113333564486999, 0.02001197840351117, -0.6315565175019512], [-2.3423081740499585, 4.545738787693596, -0.6637564661927045], [0.09794244242186892, 0.1865043546218691, 5.322341037068]], "pbc": [true, true, true], "a": 5.... | 1.006152 | 2.017099 | [
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mtgn_788100_Na1Ta1Cl6 | Na1 Ta1 Cl6 | Na2 Ta2 Cl12 | C2 | 5 | 0.000144 | 2025-11-30 22:34:51 | 1,064 | 1.934154 | 1.934335 | 1.927707 | 0.000181 | 0.006628 | 0.006447 | 0.006628 | -36.032775 | 0.007135 | 0.00716 | 0.007237 | -36.018734 | 0.003878 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.808154589528074, 0.0130329078472612, -1.2266130719605963], [-3.71776462917376, 5.704139081999725, -1.241039450226413], [-0.0195921675125053, -0.0366782697540353, 6.785009971657611]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.808154589528074, 0.013032907847261195, -1.2266130719605963], [-3.71776462917376, 5.704139081999725, -1.241039450226413], [-0.019592167512505324, -0.03667826975403532, 6.785009971657611]], "pbc": [true, true, true], "a... | 0.007177 | 0.007237 | [
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mtgn_763038_Ba6Na1Ir1 | Ba6 Na1 Ir1 | Ba12 Na2 Ir2 | C2/m | 12 | 0.00243 | 2025-12-01 06:47:40 | 1,064 | 2.723371 | 2.676562 | 2.707707 | 0.046809 | 0.031145 | 0.015664 | 0.046809 | -22.361815 | 3.559431 | 3.440216 | 3.293414 | -22.336897 | 0.004909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.70823319434173, 0.0169248370197006, -1.2369241014953327], [-1.5172461027747883, 7.578648119703059, -1.5336712233592662], [0.0065647746944964, 0.0189555139214284, 7.8927951879768266]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.70823319434173, 0.016924837019700562, -1.2369241014953327], [-1.5172461027747883, 7.578648119703059, -1.5336712233592662], [0.006564774694496379, 0.0189555139214284, 7.8927951879768266]], "pbc": [true, true, true], "a... | 3.43102 | 3.559431 | [
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-0.108815... | 6 | 6 | 0.567791 | 4.636426 | 0.567217 | 4.636946 | mattergen | mattergen_base |
mtgn_779995_Mn1Sn1Pd6 | Mn1 Sn1 Pd6 | Mn1 Sn1 Pd6 | P4/mmm | 123 | 0.000288 | 2025-11-30 23:59:43 | 1,064 | 4.882349 | 4.881472 | 5.312836 | 0.000876 | 0.431364 | 0.430487 | 0.431364 | -44.946536 | 4.529705 | 4.529412 | 4.57172 | -47.162212 | 0.020753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003496704942009, 0.001537590038479, -0.0004879755204828], [-0.0016534211169003, 4.003139719175903, -0.0004315371148187], [0.001083471669533, 0.0010710689139035, 7.967660281731792]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003496704942009, 0.0015375900384790027, -0.0004879755204828188], [-0.0016534211169003353, 4.003139719175903, -0.0004315371148186698], [0.0010834716695329654, 0.0010710689139035293, 7.967660281731792]], "pbc": [true, t... | 4.543612 | 4.57172 | [
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0.052021455710... | 6 | 6 | 0.884717 | 1.718565 | 0.893622 | 1.763385 | mattergen | mattergen_base |
mtgn_765026_Ga1Mo1F6 | Ga1 Mo1 F6 | Ga1 Mo1 F6 | P312 | 149 | 0.001915 | 2025-12-01 00:22:45 | 1,064 | 1.686722 | 1.443461 | 1.444801 | 0.243261 | 0.00134 | 0.241921 | 0.243261 | -42.275201 | 0.748819 | 0.258996 | 0.261247 | -42.100357 | 0.013275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.757559887918526, -0.0018236577130987, 0.0014834866801032], [0.0002016523847949, 4.332870496636091, 2.5012414611688745], [-0.001522534886609, 0.0003650726747496, 5.002866486232647]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.757559887918526, -0.0018236577130986845, 0.0014834866801031557], [0.00020165238479485166, 4.332870496636091, 2.5012414611688745], [-0.0015225348866090265, 0.0003650726747495629, 5.002866486232647]], "pbc": [true, true... | 0.423021 | 0.748819 | [
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mtgn_752871_Na1P1F6 | Na1 P1 F6 | Na3 P3 F18 | R-3m | 166 | 0.007448 | 2025-12-01 07:11:25 | 1,064 | 1.38351 | 1.383438 | 1.383149 | 0.000072 | 0.000289 | 0.000361 | 0.000361 | -38.75183 | 0.000361 | 0.000361 | 0.000361 | -39.269665 | 0.001271 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.518985669687047, 0.0079184039831058, 2.365036075265151], [1.6353219301920523, 4.212644061523837, 2.35814968165951], [-0.0067026155809654, 0.0048991441514905, 5.5306865061814205]], "pbc": [true, true, true], "a": 5.100... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.518985669687047, 0.00791840398310582, 2.365036075265151], [1.6353219301920523, 4.212644061523837, 2.35814968165951], [-0.006702615580965399, 0.004899144151490494, 5.5306865061814205]], "pbc": [true, true, true], "a": ... | 0.000361 | 0.000361 | [
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mtgn_783526_Nd1Y1Tl6 | Nd1 Y1 Tl6 | Nd1 Y1 Tl6 | P4/mmm | 123 | 0.000059 | 2025-11-30 23:53:01 | 1,064 | 3.844638 | 4.164852 | 4.00659 | 0.320213 | 0.158262 | 0.161951 | 0.320213 | -29.228366 | 4.911684 | 4.987092 | 5.310976 | -27.624468 | 0.00598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.825556005991344, -0.0030467306235833, 0.0005730267534336], [0.0024203234227257, 4.825554776484261, 0.0005744626014278], [-0.0013643667546093, -0.0013667441198584, 9.629514438557754]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.825556005991344, -0.00304673062358332, 0.0005730267534335658], [0.002420323422725673, 4.825554776484261, 0.0005744626014277878], [-0.001364366754609343, -0.0013667441198584138, 9.629514438557754]], "pbc": [true, true,... | 5.069917 | 5.310976 | [
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mtgn_671320_V1Ag1F6 | V1 Ag1 F6 | V4 Ag4 F24 | Fm-3m | 225 | 0.000082 | 2025-12-01 08:17:05 | 1,064 | 2.253554 | 2.254243 | 2.254891 | 0.000688 | 0.000649 | 0.001337 | 0.001337 | -40.881442 | 0.076856 | 0.078164 | 0.078962 | -38.835358 | 0.005729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.156680015484967, 0.0014648268888054, 2.9738146050287537], [1.7256469226852356, 4.870276838362092, 2.9748449253392626], [-0.0022751959548273, -0.0036538822573342, 5.97200271862732]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.156680015484967, 0.0014648268888054468, 2.9738146050287537], [1.7256469226852356, 4.870276838362092, 2.9748449253392626], [-0.002275195954827283, -0.003653882257334246, 5.97200271862732]], "pbc": [true, true, true], "... | 0.077994 | 0.078962 | [
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-0.099881... | 6 | 6 | 0.126367 | 0.054738 | 0.128774 | 0.050583 | mattergen | mattergen_base |
mtgn_793103_Mg1Mo1Pd6 | Mg1 Mo1 Pd6 | Mg1 Mo1 Pd6 | P4/mmm | 123 | 0.000449 | 2025-11-30 20:17:26 | 1,064 | 6.217058 | 6.216704 | 5.903487 | 0.000354 | 0.313217 | 0.313572 | 0.313572 | -46.158431 | 4.395704 | 4.394885 | 4.278675 | -45.73708 | 0.006077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9477421855668924, -0.0001018692741469, 0.0003440620265762], [0.0001017609704911, 3.947775630648175, -0.0001155292465529], [-0.0005957926700793, 0.0002294008502427, 7.976496564825609]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9477421855668924, -0.00010186927414690549, 0.0003440620265762362], [0.0001017609704910744, 3.947775630648175, -0.0001155292465528603], [-0.0005957926700793177, 0.0002294008502427193, 7.976496564825609]], "pbc": [true,... | 4.356421 | 4.395704 | [
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0.07037882003... | 6 | 6 | 0.84599 | 2.028323 | 0.844985 | 2.027502 | mattergen | mattergen_base |
mtgn_755514_Ta1Ag1Br6 | Ta1 Ag1 Br6 | Ta2 Ag2 Br12 | C2 | 5 | 0.000954 | 2025-12-01 07:53:18 | 1,064 | 2.305472 | 2.6154 | 2.741682 | 0.309928 | 0.126282 | 0.43621 | 0.43621 | -30.58398 | 0.026502 | 0.070123 | 0.126182 | -30.810516 | 0.005538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.654027016969991, -0.0065239452746247, 2.3766842169210434], [0.0097162987905917, 6.129920811806081, 3.546101262704348], [0.0343082553140577, 0.0010579289607893, 7.118714963485712]], "pbc": [true, true, true], "a": 7.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.654027016969991, -0.006523945274624683, 2.3766842169210434], [0.009716298790591694, 6.129920811806081, 3.546101262704348], [0.03430825531405771, 0.0010579289607892614, 7.118714963485712]], "pbc": [true, true, true], "... | 0.074269 | 0.126182 | [
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0.041... | 6 | 6 | 0.091809 | 0.050971 | 0.091334 | 0.050449 | mattergen | mattergen_base |
mtgn_679649_Al1Zn1Cu6 | Al1 Zn1 Cu6 | Al1 Zn1 Cu6 | P-6m2 | 187 | -0.000036 | 2025-12-01 07:56:46 | 1,064 | 3.183668 | 1.083392 | 1.081092 | 2.100276 | 0.0023 | 2.102576 | 2.102576 | -28.281205 | 0.292132 | 4.412577 | 4.386862 | -30.593212 | 0.000704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.232485304290366, -0.0003499640443506, 0.0016170324993491], [0.001307485666423, 4.500716699547071, -2.5974285198489593], [-0.0010227882006294, -0.0015786941390409, 5.197161135839191]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.232485304290366, -0.00034996404435056155, 0.001617032499349077], [0.0013074856664230202, 4.500716699547071, -2.5974285198489593], [-0.0010227882006294407, -0.0015786941390409396, 5.197161135839191]], "pbc": [true, tru... | 3.030524 | 4.412577 | [
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mtgn_793300_Mg1Bi1Pd6 | Mg1 Bi1 Pd6 | Mg1 Bi1 Pd6 | P4/mmm | 123 | 0.000463 | 2025-11-30 21:36:53 | 1,064 | 6.355295 | 6.356515 | 6.174992 | 0.00122 | 0.181523 | 0.180303 | 0.181523 | -39.79772 | 2.936355 | 2.929758 | 2.919405 | -39.4827 | 0.005016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.073884834566272, -0.001463611789249, 0.0004118460696088], [0.001641864981279, 4.073204143245493, 4.35163677152e-05], [-0.0011365905733906, 2.87315527424e-05, 8.086863869666743]], "pbc": [true, true, true], "a": 4.0738... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.073884834566272, -0.0014636117892489744, 0.00041184606960878364], [0.0016418649812789796, 4.073204143245493, 4.351636771518249e-05], [-0.001136590573390644, 2.8731552742374044e-05, 8.086863869666743]], "pbc": [true, t... | 2.928506 | 2.936355 | [
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0.02... | 6 | 6 | 0.745089 | 1.592523 | 0.739991 | 1.583289 | mattergen | mattergen_base |
mtgn_666325_Cs1K1Tl6 | Cs1 K1 Tl6 | Cs2 K2 Tl12 | Amm2 | 38 | 0.001626 | 2025-12-01 09:29:48 | 1,064 | 3.22487 | 2.296871 | 3.409737 | 0.927999 | 1.112866 | 0.184867 | 1.112866 | -15.920826 | 3.205509 | 3.520528 | 1.672724 | -16.773746 | 0.01309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.556944897519826, 0.0085470103583798, -0.0087173114230378], [-0.0091739316792925, 6.457865533771129, -2.9229795387990603], [0.0119879202160083, 0.0468329664849215, 8.729251405335768]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.556944897519826, 0.008547010358379828, -0.00871731142303782], [-0.009173931679292518, 6.457865533771129, -2.9229795387990603], [0.01198792021600835, 0.04683296648492148, 8.729251405335768]], "pbc": [true, true, true],... | 2.799587 | 3.520528 | [
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-... | 6 | 6 | 0.992508 | 2.050064 | 0.995726 | 2.04538 | mattergen | mattergen_base |
mtgn_657003_Mg6Tl1Pb1 | Mg6 Tl1 Pb1 | Mg6 Tl1 Pb1 | P-6m2 | 187 | -0.000185 | 2025-12-01 10:11:15 | 1,064 | 1.713388 | 4.774816 | 4.7738 | 3.061428 | 0.001016 | 3.060412 | 3.061428 | -14.903713 | 10.390611 | 5.443948 | 5.437827 | -15.840336 | 0.010847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.25821018057986, 0.0008483962960521, -8.13662243207e-05], [-0.0010722237137424, 5.597997023996387, -3.233056845185549], [0.0001847700144259, 0.0013621559178361, 6.463890651750436]], "pbc": [true, true, true], "a": 5.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.25821018057986, 0.0008483962960520782, -8.136622432072057e-05], [-0.0010722237137424028, 5.597997023996387, -3.233056845185549], [0.00018477001442587858, 0.0013621559178361108, 6.463890651750436]], "pbc": [true, true,... | 7.090795 | 10.390611 | [
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mtgn_663353_Tl1Pd6Au1 | Tl1 Pd6 Au1 | Tl1 Pd6 Au1 | P-6m2 | 187 | 0.00048 | 2025-12-01 09:36:29 | 1,064 | 4.034 | 3.979945 | 3.981307 | 0.054054 | 0.001362 | 0.052692 | 0.054054 | -37.717528 | 4.132003 | 3.876372 | 3.874921 | -37.697769 | 0.001609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6861434587251365, 0.0029903132487179, -0.0015685693124747], [-0.0059294625390335, 4.956493777945636, -2.856028131436597], [0.0011335684217745, -0.0018652832631907, 5.72081130833194]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6861434587251365, 0.002990313248717908, -0.0015685693124747053], [-0.005929462539033475, 4.956493777945636, -2.856028131436597], [0.0011335684217744762, -0.0018652832631907421, 5.72081130833194]], "pbc": [true, true, ... | 3.961099 | 4.132003 | [
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0.044... | 6 | 6 | 0.714109 | 2.580313 | 0.713547 | 2.58084 | mattergen | mattergen_base |
mtgn_651259_Y1Bi1F6 | Y1 Bi1 F6 | Y4 Bi4 F24 | Fm-3m | 225 | 0.001523 | 2025-12-01 09:48:06 | 1,064 | 1.525353 | 1.525386 | 1.525484 | 0.000033 | 0.000098 | 0.000131 | 0.000131 | -47.354331 | 0.001377 | 0.001377 | 0.001377 | -47.79916 | 0.001901 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.490968261564894, -0.0020164622584479, 3.1743092085188143], [1.8303215946458693, 5.175342873714492, 3.1771868539536356], [-0.0017474999576086, -0.0047403657791098, 6.343062019536696]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.490968261564894, -0.002016462258447945, 3.1743092085188143], [1.8303215946458693, 5.175342873714492, 3.1771868539536356], [-0.001747499957608573, -0.004740365779109813, 6.343062019536696]], "pbc": [true, true, true], ... | 0.001377 | 0.001377 | [
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mtgn_669503_Cd1Pd6Pb1 | Cd1 Pd6 Pb1 | Cd1 Pd6 Pb1 | P-6m2 | 187 | 0.000006 | 2025-12-01 09:14:42 | 1,064 | 3.165159 | 4.47135 | 4.466857 | 1.306191 | 0.004493 | 1.301698 | 1.306191 | -37.685178 | 4.955455 | 6.358874 | 6.364677 | -37.777302 | 0.002434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712712641190631, 0.0025458615958352, -0.0066114099735755], [-0.0067795052576583, 4.99708894342892, -2.8919634184478196], [0.0062535781311728, 0.004043181418053, 5.773727804713386]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712712641190631, 0.0025458615958351884, -0.006611409973575545], [-0.006779505257658273, 4.99708894342892, -2.8919634184478196], [0.006253578131172767, 0.004043181418053, 5.773727804713386]], "pbc": [true, true, true],... | 5.893002 | 6.364677 | [
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0.0... | 6 | 6 | 0.68588 | 1.975568 | 0.688645 | 1.985838 | mattergen | mattergen_base |
mtgn_654664_K1Ba1Pb6 | K1 Ba1 Pb6 | K1 Ba1 Pb6 | P-6m2 | 187 | 0.000409 | 2025-12-01 09:50:07 | 1,064 | 1.76238 | 5.853914 | 5.86628 | 4.091534 | 0.012366 | 4.1039 | 4.1039 | -25.986203 | 4.497186 | 2.593513 | 2.598333 | -27.142574 | 0.003019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.816865777941288, 0.002018562672772, -0.0024007813447721], [-0.0042362538321944, 6.569273636213173, -3.786943868541246], [0.002846181485416, 0.0041974172872996, 7.585215097095458]], "pbc": [true, true, true], "a": 5.81... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.816865777941288, 0.002018562672771956, -0.002400781344772054], [-0.0042362538321943765, 6.569273636213173, -3.786943868541246], [0.002846181485415967, 0.004197417287299588, 7.585215097095458]], "pbc": [true, true, tru... | 3.229677 | 4.497186 | [
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-0.0472... | 6 | 6 | 1.851291 | 2.105684 | 1.885717 | 2.103606 | mattergen | mattergen_base |
mtgn_669662_Tl1Re1Cl6 | Tl1 Re1 Cl6 | Tl3 Re3 Cl18 | R-3m | 166 | 0.000895 | 2025-12-01 09:11:48 | 1,064 | 2.078431 | 2.152463 | 2.054128 | 0.074032 | 0.098335 | 0.024303 | 0.098335 | -31.044449 | 0.082322 | 0.076145 | 0.08332 | -31.689011 | 0.009638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.329740081537366, -0.0017597736525714, -1.5101748881305463], [-1.9287216374686742, 6.035265517351645, -1.5339081988513086], [-0.0030962145345683, -0.0077073962214813, 6.524735536577048]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.329740081537366, -0.0017597736525713746, -1.5101748881305463], [-1.9287216374686742, 6.035265517351645, -1.5339081988513086], [-0.0030962145345682568, -0.00770739622148127, 6.524735536577048]], "pbc": [true, true, tru... | 0.080596 | 0.08332 | [
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-0... | 6 | 6 | 0.19533 | -0.03761 | 0.200564 | -0.036059 | mattergen | mattergen_base |
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