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{
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{
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{
"id": "mp-1221538",
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{
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"structure_string": "Al2 Re2\n1.0\n3.101512 0.000000 0.000000\n0.000000 3.101512 0.000000\n0.000000 0.000000 5.995543\nAl Re\n2 2\ndirect\n0.500000 0.000000 0.371979 Al\n0.000000 0.500000 0.628021 Al\n0.500000 0.000000 0.865168 Re\n0.000000 0.500000 0.134832 Re\n",
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{
"id": "mp-1287634",
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"structure_string": "Li2 Cr2 P2 O8\n1.0\n0.183284 5.097467 -0.056892\n-4.614959 2.375124 -0.209401\n-0.275357 -0.083142 6.490272\nLi Cr P O\n2 2 2 8\ndirect\n0.698449 0.653894 0.749919 Li\n0.365996 0.345066 0.245670 Li\n0.975610 0.007976 0.519953 Cr\n0.011580 0.995619 0.003738 Cr\n0.703447 0.618447 0.245222 P\n0.300505 0.373030 0.748130 P\n0.176771 0.714238 0.757525 O\n0.800279 0.724092 0.442474 O\n0.811614 0.703901 0.050996 O\n0.369488 0.724560 0.237909 O\n0.042094 0.279009 0.743928 O\n0.483886 0.253660 0.943055 O\n0.465978 0.280034 0.548886 O\n0.862873 0.276822 0.255098 O\n",
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"formula_full": "Li2 Cr2 P2 O8",
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{
"id": "mp-758507",
"created_at": "2022-09-04T14:43:12.904865Z",
"structure_string": "Li8 Fe8 Si8 O32\n1.0\n5.137068 0.000000 0.000000\n0.000000 10.273592 0.000000\n0.000000 0.000000 13.456713\nLi Fe Si O\n8 8 8 32\ndirect\n0.909044 0.036160 0.496499 Li\n0.560284 0.215733 0.250666 Li\n0.560284 0.284267 0.750666 Li\n0.909044 0.463840 0.996499 Li\n0.090956 0.536160 0.496499 Li\n0.439716 0.715733 0.250666 Li\n0.439716 0.784267 0.750666 Li\n0.090956 0.963840 0.996499 Li\n0.069771 0.040477 0.246637 Fe\n0.554855 0.213897 0.000063 Fe\n0.554855 0.286103 0.500063 Fe\n0.069771 0.459523 0.746637 Fe\n0.930229 0.540477 0.246637 Fe\n0.445145 0.713897 0.000063 Fe\n0.445145 0.786103 0.500063 Fe\n0.930229 0.959523 0.746637 Fe\n0.425628 0.034530 0.624608 Si\n0.055638 0.212897 0.871968 Si\n0.055638 0.287103 0.371968 Si\n0.425628 0.465470 0.124608 Si\n0.574372 0.534530 0.624608 Si\n0.944362 0.712897 0.871968 Si\n0.944362 0.787103 0.371968 Si\n0.574372 0.965470 0.124608 Si\n0.890719 0.991381 0.128972 O\n0.541761 0.962829 0.524317 O\n0.434474 0.033206 0.222005 O\n0.005870 0.055229 0.864347 O\n0.489991 0.190810 0.619589 O\n0.901451 0.232554 0.470967 O\n0.943166 0.288218 0.772990 O\n0.367491 0.248362 0.880768 O\n0.367491 0.251638 0.380768 O\n0.943166 0.211782 0.272990 O\n0.901451 0.267446 0.970967 O\n0.489991 0.309190 0.119589 O\n0.005870 0.444771 0.364347 O\n0.434474 0.466794 0.722005 O\n0.541761 0.537171 0.024317 O\n0.890719 0.508619 0.628972 O\n0.109281 0.491381 0.128972 O\n0.458239 0.462829 0.524317 O\n0.565526 0.533206 0.222005 O\n0.994130 0.555229 0.864347 O\n0.510009 0.690810 0.619589 O\n0.098549 0.732554 0.470967 O\n0.056834 0.788218 0.772990 O\n0.632509 0.748362 0.880768 O\n0.632509 0.751638 0.380768 O\n0.056834 0.711782 0.272990 O\n0.098549 0.767446 0.970967 O\n0.510009 0.809190 0.119589 O\n0.994130 0.944771 0.364347 O\n0.565526 0.966794 0.722005 O\n0.458239 0.037171 0.024317 O\n0.109281 0.008619 0.628972 O\n",
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"formula_full": "Li8 Fe8 Si8 O32",
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{
"id": "mp-781054",
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"structure_string": "Li6 Cr12 O39\n1.0\n7.761455 0.000000 0.000000\n-0.575990 8.221871 0.000000\n-3.728483 -1.373314 11.580321\nLi Cr O\n6 12 39\ndirect\n0.772170 0.114822 0.623631 Li\n0.190133 0.087127 0.632505 Li\n0.295776 0.512116 0.006704 Li\n0.704224 0.487884 0.993296 Li\n0.809867 0.912873 0.367495 Li\n0.227830 0.885178 0.376369 Li\n0.957450 0.163039 0.955282 Cr\n0.352911 0.155679 0.958590 Cr\n0.524919 0.217218 0.353381 Cr\n0.134820 0.235180 0.360298 Cr\n0.512548 0.429186 0.652001 Cr\n0.115648 0.440453 0.643758 Cr\n0.884352 0.559547 0.356242 Cr\n0.487452 0.570814 0.347999 Cr\n0.865180 0.764820 0.639702 Cr\n0.475081 0.782782 0.646619 Cr\n0.647089 0.844321 0.041410 Cr\n0.042550 0.836961 0.044718 Cr\n0.148459 0.006218 0.994241 O\n0.882231 0.138236 0.816153 O\n0.500000 0.000000 0.000000 O\n0.671783 0.090022 0.408105 O\n0.284251 0.123289 0.819688 O\n0.334007 0.115001 0.389295 O\n0.024096 0.084862 0.398412 O\n0.972672 0.276373 0.617046 O\n0.463047 0.181658 0.215748 O\n0.605711 0.285094 0.598134 O\n0.286033 0.310185 0.611419 O\n0.059684 0.226289 0.223762 O\n0.865709 0.314418 0.001151 O\n0.584836 0.440205 0.790447 O\n0.181496 0.283106 0.989133 O\n0.499746 0.318031 0.996139 O\n0.671127 0.411123 0.386664 O\n0.371898 0.392352 0.385099 O\n0.034918 0.408134 0.411333 O\n0.184327 0.486444 0.780599 O\n0.815673 0.513556 0.219401 O\n0.965082 0.591866 0.588667 O\n0.628102 0.607648 0.614901 O\n0.328873 0.588877 0.613336 O\n0.500254 0.681969 0.003861 O\n0.818504 0.716894 0.010867 O\n0.415164 0.559795 0.209553 O\n0.134291 0.685582 0.998849 O\n0.940316 0.773711 0.776238 O\n0.713967 0.689815 0.388581 O\n0.394289 0.714906 0.401866 O\n0.536953 0.818342 0.784252 O\n0.027328 0.723627 0.382954 O\n0.975904 0.915138 0.601588 O\n0.665993 0.884999 0.610705 O\n0.715749 0.876711 0.180312 O\n0.328217 0.909978 0.591895 O\n0.117769 0.861764 0.183847 O\n0.851541 0.993782 0.005759 O\n",
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{
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"formula_full": "U2 Ge1 S2",
"formula_reduced": "U2GeS2",
"formula_anonymous": "AB2C2",
"energy": -24.40892155,
"energy_per_atom": -4.88178431,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.40292155,
"band_gap": 0.0083999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.1876114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.734000Z",
"spacegroup": 123
},
{
"id": "mp-1185931",
"created_at": "2022-09-04T14:43:12.880530Z",
"structure_string": "Mn6 Pt2\n1.0\n5.229389 0.000000 0.000000\n-2.614695 4.528784 0.000000\n0.000000 0.000000 4.050710\nMn Pt\n6 2\ndirect\n0.151114 0.302229 0.249999 Mn\n0.697770 0.848886 0.249999 Mn\n0.151116 0.848886 0.249999 Mn\n0.848887 0.697770 0.750000 Mn\n0.302230 0.151115 0.750000 Mn\n0.848886 0.151115 0.750000 Mn\n0.333334 0.666668 0.750000 Pt\n0.666668 0.333333 0.249999 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Pt"
],
"chemical_system": "Mn-Pt",
"density": 12.459338371776735,
"density_atomic": 0.08339236264976824,
"volume": 95.9320463625482,
"volume_molar": 7.221453582376391,
"formula_full": "Mn6 Pt2",
"formula_reduced": "Mn3Pt",
"formula_anonymous": "AB3",
"energy": -68.41317982,
"energy_per_atom": -8.5516474775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.41317982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.247000Z",
"spacegroup": 194
}
]
}