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{
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{
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},
{
"id": "mp-850401",
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"structure_string": "Li8 Fe4 O4 F12\n1.0\n5.964115 0.000167 0.000013\n0.000170 5.964249 -0.000004\n0.000018 -0.000005 8.586390\nLi Fe O F\n8 4 4 12\ndirect\n0.234609 0.253868 0.372806 Li\n0.253848 0.765378 0.122794 Li\n0.746154 0.234625 0.622795 Li\n0.765395 0.746132 0.872804 Li\n0.258700 0.498794 0.745019 Li\n0.501288 0.258718 0.995029 Li\n0.498710 0.741283 0.495030 Li\n0.741301 0.501201 0.245021 Li\n0.249923 0.982257 0.768528 Fe\n0.750078 0.017741 0.268518 Fe\n0.017935 0.249807 0.018554 Fe\n0.982065 0.750194 0.518559 Fe\n0.027514 0.760423 0.734734 O\n0.239681 0.027517 0.984695 O\n0.760314 0.972483 0.484698 O\n0.972483 0.239574 0.234737 O\n0.014437 0.249376 0.761367 F\n0.249337 0.985612 0.511365 F\n0.750661 0.014387 0.011360 F\n0.985566 0.750623 0.261368 F\n0.246814 0.491860 0.995213 F\n0.491869 0.753232 0.745196 F\n0.508135 0.246766 0.245197 F\n0.753185 0.508146 0.495212 F\n0.237726 0.526136 0.497356 F\n0.473922 0.237818 0.747344 F\n0.526078 0.762175 0.247344 F\n0.762272 0.473873 0.997356 F\n",
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"O",
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],
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"volume": 305.43048764173415,
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"formula_full": "Li8 Fe4 O4 F12",
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},
{
"id": "mp-1097110",
"created_at": "2022-09-04T14:44:49.590116Z",
"structure_string": "Y1 Sc1 Ag2\n1.0\n-5.593343 6.026628 8.655981\n5.593343 -6.026628 8.655981\n5.593343 6.026628 -8.655981\nY Sc Ag\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sc\n0.000000 0.244602 0.244602 Ag\n0.000000 0.755398 0.755398 Ag\n",
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},
{
"id": "mp-1661760",
"created_at": "2022-09-04T14:44:49.717032Z",
"structure_string": "Li4 Mn6 Fe2 O16\n1.0\n5.813965 -0.059410 -0.028156\n2.856664 5.129437 0.002389\n-0.044000 0.031078 9.524441\nLi Mn Fe O\n4 6 2 16\ndirect\n0.671978 0.663511 0.888409 Li\n0.328685 0.335528 0.391857 Li\n0.005392 0.006102 0.997911 Li\n0.996082 0.992268 0.497154 Li\n0.835116 0.828630 0.214692 Mn\n0.341536 0.833177 0.214273 Mn\n0.828274 0.339309 0.215883 Mn\n0.166851 0.169543 0.713282 Mn\n0.169116 0.659224 0.718058 Mn\n0.658402 0.169007 0.712900 Mn\n0.340885 0.324950 0.991443 Fe\n0.654176 0.673347 0.493369 Fe\n0.662131 0.674817 0.107346 O\n0.344941 0.304333 0.601164 O\n0.009762 0.993125 0.309439 O\n0.982737 0.027700 0.812707 O\n0.315502 0.844965 0.605422 O\n0.836942 0.320651 0.598389 O\n0.190439 0.145863 0.099662 O\n0.827659 0.842013 0.605322 O\n0.160225 0.680220 0.102458 O\n0.686026 0.155542 0.103477 O\n0.488894 0.547209 0.344070 O\n0.527256 0.965035 0.332263 O\n0.957197 0.527277 0.335333 O\n0.042581 0.470608 0.834962 O\n0.479917 0.036104 0.832371 O\n0.490994 0.470245 0.834226 O\n",
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],
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"density": 4.215010267328632,
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"volume": 285.648531865153,
"volume_molar": 6.143627381354633,
"formula_full": "Li4 Mn6 Fe2 O16",
"formula_reduced": "Li2Mn3FeO8",
"formula_anonymous": "AB2C3D8",
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{
"id": "mp-765750",
"created_at": "2022-09-04T14:44:49.725555Z",
"structure_string": "Li5 Cr2 Fe3 O10\n1.0\n5.132081 0.000000 0.000000\n0.880386 5.064132 0.000000\n2.523494 2.105825 7.193602\nLi Cr Fe O\n5 2 3 10\ndirect\n0.498307 0.784878 0.416547 Li\n0.513706 0.612359 0.773066 Li\n0.000000 0.500000 0.500000 Li\n0.486294 0.387641 0.226934 Li\n0.501693 0.215122 0.583453 Li\n0.005177 0.901807 0.691096 Cr\n0.994823 0.098193 0.308904 Cr\n0.002851 0.311784 0.887693 Fe\n0.997149 0.688216 0.112307 Fe\n0.500000 0.000000 0.000000 Fe\n0.238497 0.950579 0.860365 O\n0.769891 0.864534 0.545373 O\n0.766749 0.664170 0.942927 O\n0.249370 0.769151 0.231953 O\n0.231228 0.548981 0.664441 O\n0.768772 0.451019 0.335559 O\n0.750630 0.230849 0.768047 O\n0.233251 0.335830 0.057073 O\n0.230109 0.135466 0.454627 O\n0.761503 0.049421 0.139635 O\n",
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"formula_full": "Li5 Cr2 Fe3 O10",
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"formula_anonymous": "A2B3C5D10",
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{
"id": "mp-1198006",
"created_at": "2022-09-04T14:44:48.910637Z",
"structure_string": "Tl4 Cu8 As8 O32\n1.0\n11.211280 0.000000 0.000000\n0.000000 6.391911 0.000000\n0.000000 1.500771 10.495226\nTl Cu As O\n4 8 8 32\ndirect\n0.415575 0.730584 0.022627 Tl\n0.915575 0.269416 0.477373 Tl\n0.584425 0.269416 0.977373 Tl\n0.084425 0.730584 0.522627 Tl\n0.956529 0.589510 0.157952 Cu\n0.456529 0.410490 0.342048 Cu\n0.043471 0.410490 0.842048 Cu\n0.543471 0.589510 0.657952 Cu\n0.156014 0.942874 0.177676 Cu\n0.656014 0.057126 0.322324 Cu\n0.843986 0.057126 0.822324 Cu\n0.343986 0.942874 0.677676 Cu\n0.387063 0.882303 0.376453 As\n0.887063 0.117697 0.123547 As\n0.612937 0.117697 0.623547 As\n0.112937 0.882303 0.876453 As\n0.707702 0.632169 0.236660 As\n0.207702 0.367831 0.263340 As\n0.292298 0.367831 0.763340 As\n0.792298 0.632169 0.736660 As\n0.296467 0.890841 0.505947 O\n0.796467 0.109159 0.994053 O\n0.703533 0.109159 0.494053 O\n0.203533 0.890841 0.005947 O\n0.314841 0.867954 0.234930 O\n0.814841 0.132046 0.265070 O\n0.685159 0.132046 0.765070 O\n0.185159 0.867954 0.734930 O\n0.484507 0.671131 0.402477 O\n0.984507 0.328869 0.097523 O\n0.515493 0.328869 0.597523 O\n0.015493 0.671131 0.902477 O\n0.486047 0.101502 0.355841 O\n0.986047 0.898498 0.144159 O\n0.513953 0.898498 0.644159 O\n0.013953 0.101502 0.855841 O\n0.631790 0.871624 0.197542 O\n0.131790 0.128376 0.302458 O\n0.368210 0.128376 0.802458 O\n0.868210 0.871624 0.697542 O\n0.796705 0.602981 0.103285 O\n0.296705 0.397019 0.396715 O\n0.203295 0.397019 0.896715 O\n0.703295 0.602981 0.603285 O\n0.599981 0.429737 0.243899 O\n0.099981 0.570263 0.256101 O\n0.400019 0.570263 0.756101 O\n0.900019 0.429737 0.743899 O\n0.805075 0.613917 0.359752 O\n0.305075 0.386083 0.140248 O\n0.194925 0.386083 0.640248 O\n0.694925 0.613917 0.859752 O\n",
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{
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{
"id": "mp-771707",
"created_at": "2022-09-04T14:44:49.553001Z",
"structure_string": "Li4 Sn2 B2 P2 O14\n1.0\n6.507074 0.000000 0.000000\n0.000000 5.178016 0.000000\n0.000000 0.419094 9.107281\nLi Sn B P O\n4 2 2 2 14\ndirect\n0.472078 0.758336 0.841401 Li\n0.027922 0.758336 0.841401 Li\n0.527922 0.241664 0.158599 Li\n0.972078 0.241664 0.158599 Li\n0.250000 0.222718 0.662554 Sn\n0.750000 0.777282 0.337446 Sn\n0.250000 0.266498 0.942406 B\n0.750000 0.733502 0.057594 B\n0.750000 0.275265 0.570305 P\n0.250000 0.724735 0.429695 P\n0.750000 0.709003 0.913794 O\n0.250000 0.027760 0.869234 O\n0.250000 0.478431 0.833355 O\n0.935707 0.192935 0.666245 O\n0.564293 0.192935 0.666245 O\n0.250000 0.850900 0.580564 O\n0.750000 0.574110 0.537301 O\n0.250000 0.425890 0.462699 O\n0.750000 0.149100 0.419436 O\n0.435707 0.807065 0.333755 O\n0.064293 0.807065 0.333755 O\n0.750000 0.521569 0.166645 O\n0.750000 0.972240 0.130766 O\n0.250000 0.290997 0.086206 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Sn",
"B",
"P",
"O"
],
"chemical_system": "B-Li-O-P-Sn",
"density": 3.0993643092148373,
"density_atomic": 0.07821199634228397,
"volume": 306.85829696722385,
"volume_molar": 7.699766073793763,
"formula_full": "Li4 Sn2 B2 P2 O14",
"formula_reduced": "Li2SnBPO7",
"formula_anonymous": "ABCD2E7",
"energy": -169.31650116999998,
"energy_per_atom": -7.054854215416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.69850117,
"band_gap": 2.7307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.440000Z",
"spacegroup": 11
},
{
"id": "mp-867863",
"created_at": "2022-09-04T14:44:49.597361Z",
"structure_string": "Sm1 Cu4 Ag1\n1.0\n0.000000 3.606841 3.606841\n3.606841 0.000000 3.606841\n3.606841 3.606841 0.000000\nSm Cu Ag\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.376188 0.376188 0.376188 Cu\n0.871436 0.376188 0.376188 Cu\n0.376188 0.871436 0.376188 Cu\n0.376188 0.376188 0.871436 Cu\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"Ag"
],
"chemical_system": "Ag-Cu-Sm",
"density": 9.06687377571351,
"density_atomic": 0.06393523434770138,
"volume": 93.84496766477739,
"volume_molar": 9.419126748248964,
"formula_full": "Sm1 Cu4 Ag1",
"formula_reduced": "SmCu4Ag",
"formula_anonymous": "ABC4",
"energy": -25.2064982,
"energy_per_atom": -4.201083033333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.2064982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.245000Z",
"spacegroup": 216
}
]
}