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{
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{
"id": "mp-1016875",
"created_at": "2022-09-04T14:40:14.621434Z",
"structure_string": "Cd1 Rh1 O3\n1.0\n3.951587 0.000000 0.000000\n0.000000 3.951587 0.000000\n0.000000 0.000000 3.951587\nCd Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"formula_full": "Mg14 Ni1 W1",
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},
{
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"created_at": "2022-09-04T14:40:14.576256Z",
"structure_string": "Li6 Mn11 O2 F24\n1.0\n8.385603 0.000000 0.000000\n-0.027254 8.540299 0.000000\n-2.652932 -2.978379 8.093721\nLi Mn O F\n6 11 2 24\ndirect\n0.411802 0.094274 0.237480 Li\n0.085797 0.210670 0.451802 Li\n0.293855 0.573428 0.936390 Li\n0.704036 0.383496 0.084794 Li\n0.925941 0.802539 0.551073 Li\n0.581075 0.897458 0.741808 Li\n0.285381 0.112447 0.851574 Mn\n0.869996 0.217162 0.740393 Mn\n0.008327 0.000500 0.992197 Mn\n0.484271 0.284123 0.672897 Mn\n0.707608 0.391402 0.474243 Mn\n0.151924 0.355774 0.153830 Mn\n0.868610 0.612778 0.851655 Mn\n0.281975 0.630167 0.573375 Mn\n0.530071 0.720711 0.333608 Mn\n0.126138 0.797767 0.253282 Mn\n0.722204 0.882338 0.156865 Mn\n0.233181 0.133602 0.064962 O\n0.718531 0.404047 0.720810 O\n0.996452 0.001629 0.745443 F\n0.635596 0.069135 0.676925 F\n0.621095 0.100635 0.199049 F\n0.248280 0.147640 0.618901 F\n0.896168 0.234347 0.516892 F\n0.496850 0.288408 0.920594 F\n0.110785 0.392804 0.907533 F\n0.454653 0.293542 0.427348 F\n0.890110 0.249393 0.023520 F\n0.128612 0.404230 0.391763 F\n0.654579 0.492020 0.285795 F\n0.342905 0.504605 0.734586 F\n0.888351 0.627003 0.625122 F\n0.107120 0.755017 0.986416 F\n0.277329 0.592292 0.242447 F\n0.519809 0.691221 0.555011 F\n0.872747 0.660285 0.108194 F\n0.765900 0.860514 0.913887 F\n0.506939 0.705908 0.086172 F\n0.105616 0.762020 0.464213 F\n0.759270 0.858622 0.391914 F\n0.369170 0.875733 0.774079 F\n0.366816 0.920007 0.322503 F\n0.994127 0.008307 0.238659 F\n",
"nsites": 43,
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"elements": [
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"O",
"F"
],
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"formula_full": "Li6 Mn11 O2 F24",
"formula_reduced": "Li6Mn11(OF12)2",
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"updated_at": "2021-11-28T01:34:49.769000Z",
"spacegroup": 1
},
{
"id": "mp-1045890",
"created_at": "2022-09-04T14:40:14.584188Z",
"structure_string": "Zn2 Co9 O13\n1.0\n1.463670 4.960037 0.000000\n-1.463670 4.960037 0.000000\n0.000000 2.537225 16.580859\nZn Co O\n2 9 13\ndirect\n0.793185 0.793185 0.232545 Zn\n0.206815 0.206815 0.767455 Zn\n0.500000 0.500000 0.500000 Co\n0.358244 0.358244 0.040645 Co\n0.641756 0.641756 0.959355 Co\n0.248810 0.248810 0.417180 Co\n0.751190 0.751190 0.582820 Co\n0.072473 0.072473 0.127820 Co\n0.927527 0.927527 0.872180 Co\n0.007937 0.007937 0.329589 Co\n0.992063 0.992063 0.670411 Co\n0.000000 0.000000 0.000000 O\n0.143707 0.143707 0.223009 O\n0.856293 0.856293 0.776991 O\n0.701504 0.701504 0.070539 O\n0.298496 0.298496 0.929461 O\n0.429392 0.429392 0.144029 O\n0.570608 0.570608 0.855971 O\n0.368270 0.368270 0.308289 O\n0.631730 0.631730 0.691711 O\n0.609819 0.609819 0.390566 O\n0.390181 0.390181 0.609434 O\n0.877666 0.877666 0.464946 O\n0.122334 0.122334 0.535054 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 5.995262178951798,
"density_atomic": 0.0996887458359761,
"volume": 240.74934235293364,
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"formula_full": "Zn2 Co9 O13",
"formula_reduced": "Zn2Co9O13",
"formula_anonymous": "A2B9C13",
"energy": -160.36530475,
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"updated_at": "2021-11-28T01:34:53.575000Z",
"spacegroup": 12
},
{
"id": "mp-1178787",
"created_at": "2022-09-04T14:40:14.632363Z",
"structure_string": "V16 O32\n1.0\n8.607022 0.000000 0.000000\n0.000000 8.607022 0.000000\n0.000000 0.000000 7.765556\nV O\n16 32\ndirect\n0.981706 0.201674 0.875365 V\n0.201674 0.981706 0.624635 V\n0.798326 0.981706 0.124635 V\n0.518294 0.298326 0.124635 V\n0.798326 0.018294 0.624635 V\n0.018294 0.201674 0.375365 V\n0.481706 0.298326 0.624635 V\n0.201674 0.018294 0.124635 V\n0.701674 0.518294 0.875365 V\n0.701674 0.481706 0.375365 V\n0.018294 0.798326 0.875365 V\n0.518294 0.701674 0.624635 V\n0.298326 0.518294 0.375365 V\n0.481706 0.701674 0.124635 V\n0.298326 0.481706 0.875365 V\n0.981706 0.798326 0.375365 V\n0.995182 0.849808 0.125250 O\n0.349808 0.504818 0.125250 O\n0.504818 0.650192 0.874750 O\n0.839101 0.660462 0.874753 O\n0.349808 0.495182 0.625250 O\n0.160462 0.339101 0.374753 O\n0.160899 0.339538 0.874753 O\n0.495182 0.650192 0.374750 O\n0.339101 0.839538 0.625247 O\n0.160899 0.660462 0.374753 O\n0.339101 0.160462 0.125247 O\n0.004818 0.150192 0.125250 O\n0.504818 0.349808 0.374750 O\n0.849808 0.004818 0.874750 O\n0.660899 0.160462 0.625247 O\n0.660462 0.160899 0.125247 O\n0.839101 0.339538 0.374753 O\n0.650192 0.504818 0.625250 O\n0.150192 0.004818 0.374750 O\n0.150192 0.995182 0.874750 O\n0.660462 0.839101 0.625247 O\n0.004818 0.849808 0.625250 O\n0.995182 0.150192 0.625250 O\n0.650192 0.495182 0.125250 O\n0.160462 0.660899 0.874753 O\n0.660899 0.839538 0.125247 O\n0.849808 0.995182 0.374750 O\n0.339538 0.839101 0.125247 O\n0.339538 0.160899 0.625247 O\n0.839538 0.339101 0.874753 O\n0.839538 0.660899 0.374753 O\n0.495182 0.349808 0.874750 O\n",
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"formula_full": "V16 O32",
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"spacegroup": 130
},
{
"id": "mp-780155",
"created_at": "2022-09-04T14:40:14.638362Z",
"structure_string": "Li9 Fe3 O2 F14\n1.0\n5.931266 0.000000 0.000000\n-2.953735 5.212864 0.000000\n-2.863938 -1.786724 9.740279\nLi Fe O F\n9 3 2 14\ndirect\n0.971361 0.230920 0.741356 Li\n0.000000 0.500000 0.000000 Li\n0.636592 0.588550 0.692895 Li\n0.363408 0.411450 0.307105 Li\n0.378910 0.921719 0.808212 Li\n0.621090 0.078281 0.191788 Li\n0.500000 0.000000 0.500000 Li\n0.028639 0.769080 0.258644 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.247116 0.350234 0.100889 O\n0.752884 0.649766 0.899111 O\n0.245038 0.128876 0.872776 F\n0.755994 0.398801 0.121815 F\n0.229725 0.869303 0.120791 F\n0.770275 0.130697 0.879209 F\n0.244006 0.601199 0.878185 F\n0.754962 0.871124 0.127224 F\n0.767323 0.380121 0.617442 F\n0.768535 0.147607 0.388768 F\n0.222946 0.377804 0.617000 F\n0.755618 0.901032 0.616537 F\n0.244382 0.098968 0.383463 F\n0.777054 0.622196 0.383000 F\n0.231465 0.852393 0.611232 F\n0.232677 0.619879 0.382558 F\n",
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"formula_full": "Li9 Fe3 O2 F14",
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{
"id": "mp-1076602",
"created_at": "2022-09-04T14:40:14.645192Z",
"structure_string": "Sr3 Ca5 Fe4 Co4 O24\n1.0\n5.431497 5.434509 0.000000\n-5.431497 5.434509 0.000000\n0.000000 0.001634 7.666393\nSr Ca Fe Co O\n3 5 4 4 24\ndirect\n0.250286 0.749726 0.748958 Sr\n0.250277 0.250277 0.748922 Sr\n0.749726 0.250286 0.748958 Sr\n0.249670 0.750298 0.250598 Ca\n0.249664 0.249664 0.250555 Ca\n0.750385 0.750385 0.749280 Ca\n0.750342 0.750342 0.250607 Ca\n0.750298 0.249670 0.250598 Ca\n0.999376 0.999376 0.001756 Fe\n0.999264 0.500508 0.001753 Fe\n0.999358 0.999358 0.498523 Fe\n0.500508 0.999264 0.001753 Fe\n0.999206 0.500676 0.497980 Co\n0.500544 0.500544 0.002702 Co\n0.500676 0.999206 0.497980 Co\n0.500775 0.500775 0.498249 Co\n0.249130 0.999418 0.005471 O\n0.256399 0.500649 0.006354 O\n0.251955 0.999352 0.493838 O\n0.239069 0.500586 0.494543 O\n0.750811 0.997547 0.003663 O\n0.743440 0.502401 0.004052 O\n0.747978 0.997522 0.496163 O\n0.760590 0.502569 0.496307 O\n0.997515 0.997515 0.752177 O\n0.997382 0.502923 0.747534 O\n0.999314 0.999314 0.248026 O\n0.999235 0.500510 0.252820 O\n0.502923 0.997382 0.747534 O\n0.502977 0.502977 0.740486 O\n0.500510 0.999235 0.252820 O\n0.500374 0.500374 0.258650 O\n0.997547 0.750811 0.003663 O\n0.999418 0.249130 0.005471 O\n0.997522 0.747978 0.496163 O\n0.999352 0.251955 0.493838 O\n0.502401 0.743440 0.004052 O\n0.500649 0.256399 0.006354 O\n0.502569 0.760590 0.496307 O\n0.500586 0.239069 0.494543 O\n",
"nsites": 40,
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],
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"volume": 452.58580713733943,
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"formula_full": "Sr3 Ca5 Fe4 Co4 O24",
"formula_reduced": "Sr3Ca5Fe4(CoO6)4",
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"energy": -279.07849693000003,
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{
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{
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{
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}