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{
"id": "jvasp-44375",
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"structure_string": "Li4 Ni4 Sb2 O12\n1.0\n5.184858 0.050727 -0.000000\n-2.561721 4.508094 -0.000000\n0.000000 0.000000 9.871310\nLi Ni Sb O\n4 4 2 12\ndirect\n0.136231 0.636230 0.750000 Li\n0.363769 0.863769 0.250000 Li\n0.636231 0.136231 0.750000 Li\n0.863770 0.363770 0.250000 Li\n0.164834 0.835165 0.500000 Ni\n0.335166 0.664834 0.000000 Ni\n0.664835 0.335166 0.000000 Ni\n0.835166 0.164835 0.500000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.525681 0.180666 0.389118 O\n0.834876 0.834875 0.400467 O\n0.319334 0.974318 0.889118 O\n0.665125 0.665124 0.900467 O\n0.334876 0.334876 0.099532 O\n0.025681 0.680665 0.110882 O\n0.474319 0.819334 0.610882 O\n0.180666 0.525681 0.389118 O\n0.974320 0.319335 0.889118 O\n0.819335 0.474319 0.610882 O\n0.165125 0.165124 0.599533 O\n0.680666 0.025681 0.110882 O\n",
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{
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"structure_string": "Sr2 H8 O12\n1.0\n4.106006 2.923397 1.092577\n-4.106006 2.923397 -1.092577\n0.447900 0.000000 8.996003\nSr H O\n2 8 12\ndirect\n0.891082 0.842352 0.742828 Sr\n0.157649 0.108919 0.242828 Sr\n0.195639 0.682048 0.954260 H\n0.470524 0.223908 0.832661 H\n0.585272 0.143807 0.656891 H\n0.856194 0.414729 0.156891 H\n0.317953 0.804362 0.454260 H\n-0.223908 0.529477 0.332661 H\n0.336040 0.134881 0.521189 H\n0.865120 0.663961 0.021189 H\n0.463485 0.555911 0.937388 O\n0.463186 0.490193 0.576073 O\n-0.056924 0.527996 0.248320 O\n0.615924 -0.052261 0.175540 O\n0.052261 0.384077 0.675540 O\n0.054683 0.786594 0.977167 O\n0.213407 0.945318 0.477168 O\n0.635553 0.063546 0.051714 O\n0.936455 0.364448 0.551714 O\n0.444090 0.536516 0.437388 O\n0.472005 0.056924 0.748320 O\n0.509808 0.536815 0.076074 O\n",
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{
"id": "jvasp-45250",
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"updated_at": "2022-09-04T14:38:04.583952Z",
"structure_string": "Ca8 Pd2 O12\n1.0\n6.557764 0.000368 -0.063310\n-0.063927 6.557453 -0.063310\n0.000364 0.000368 6.558070\nCa Pd O\n8 2 12\ndirect\n0.616552 0.883447 0.250000 Ca\n0.249999 0.616553 0.883447 Ca\n0.883446 0.250000 0.616553 Ca\n0.383447 0.116553 0.750000 Ca\n0.749999 0.383447 0.116553 Ca\n0.116552 0.750000 0.383447 Ca\n0.749999 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.499999 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.071049 0.297454 0.945597 O\n0.797453 0.571049 0.445597 O\n0.554402 0.202546 0.428951 O\n0.428950 0.554403 0.202546 O\n0.202546 0.428951 0.554403 O\n0.702545 0.054403 0.928951 O\n0.928950 0.702546 0.054403 O\n0.054402 0.928950 0.702546 O\n0.445596 0.797454 0.571049 O\n0.571048 0.445598 0.797454 O\n0.945596 0.071050 0.297454 O\n0.297453 0.945597 0.071049 O\n",
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{
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"created_at": "2022-09-04T14:38:10.434839Z",
"updated_at": "2022-09-04T14:38:10.434871Z",
"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
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{
"id": "jvasp-44733",
"created_at": "2022-09-04T14:38:10.409339Z",
"updated_at": "2022-09-04T14:38:10.409370Z",
"structure_string": "Li4 V4 Co2 O12\n1.0\n5.025161 -0.060065 0.000000\n-2.577254 4.314349 -0.000000\n0.000000 -0.000000 10.115940\nLi V Co O\n4 4 2 12\ndirect\n0.174093 0.674093 0.750000 Li\n0.325908 0.825908 0.250000 Li\n0.674093 0.174093 0.750000 Li\n0.825908 0.325908 0.250000 Li\n0.151827 0.848174 0.500000 V\n0.348174 0.651827 0.000000 V\n0.651827 0.348174 0.000000 V\n0.848174 0.151827 0.500000 V\n0.000000 0.000000 0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.503635 0.139518 0.393189 O\n0.852635 0.852635 0.386757 O\n0.360483 -0.003635 0.893189 O\n0.647367 0.647367 0.886757 O\n0.352634 0.352634 0.113243 O\n0.003636 0.639518 0.106811 O\n0.496366 0.860483 0.606811 O\n0.139518 0.503635 0.393189 O\n-0.003635 0.360482 0.893189 O\n0.860483 0.496366 0.606811 O\n0.147366 0.147366 0.613243 O\n0.639518 0.003636 0.106811 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li4 V4 Co2 O12",
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{
"id": "jvasp-45257",
"created_at": "2022-09-04T14:38:10.792235Z",
"updated_at": "2022-09-04T14:38:10.792260Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n6.831430 0.035789 -0.047679\n-0.048262 6.831354 -0.047679\n0.035351 0.035789 6.831505\nSr Cd Pt O\n6 2 2 12\ndirect\n0.750000 0.386512 0.113488 Sr\n0.113488 0.750000 0.386512 Sr\n0.386512 0.113488 0.750000 Sr\n0.886512 0.250000 0.613488 Sr\n0.250000 0.613488 0.886513 Sr\n0.613488 0.886512 0.250000 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948161 0.082960 0.285402 O\n0.582960 0.448161 0.785402 O\n0.214599 0.417040 0.551839 O\n0.551839 0.214599 0.417040 O\n0.417040 0.551839 0.214599 O\n0.917040 0.714598 0.051839 O\n0.051839 0.917040 0.714599 O\n0.714598 0.051839 0.917040 O\n0.785402 0.582960 0.448161 O\n0.448161 0.785401 0.582960 O\n0.285402 0.948160 0.082960 O\n0.082960 0.285401 0.948161 O\n",
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{
"id": "jvasp-59250",
"created_at": "2022-09-04T14:38:05.969926Z",
"updated_at": "2022-09-04T14:38:05.969938Z",
"structure_string": "Ho4 Ti4 O14\n1.0\n7.154494 -0.000000 -0.000000\n3.577248 6.195973 -0.000000\n3.577248 2.065324 5.841620\nHo Ti O\n4 4 14\ndirect\n0.000001 0.499999 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 -0.000000 0.500000 Ho\n0.500000 0.499999 0.500000 Ho\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.668836 0.081164 0.081164 O\n0.918836 0.331164 0.331164 O\n0.918836 0.918835 0.331164 O\n0.625000 0.624999 0.625000 O\n0.331165 0.331163 0.918836 O\n0.331165 0.918835 0.331164 O\n0.375000 0.375000 0.375000 O\n0.081165 0.668835 0.668836 O\n0.081164 0.081164 0.668836 O\n0.081164 0.668836 0.081164 O\n0.918836 0.331163 0.918836 O\n0.668836 0.081164 0.668836 O\n0.668836 0.668836 0.081164 O\n0.331165 0.918835 0.918836 O\n",
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"formula_full": "Ho4 Ti4 O14",
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{
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"created_at": "2022-09-04T14:38:06.439965Z",
"updated_at": "2022-09-04T14:38:06.439996Z",
"structure_string": "Sr6 Yb2 Rh2 O12\n1.0\n6.772907 0.025505 -0.234436\n-0.243570 6.768574 -0.234436\n0.024512 0.025505 6.776919\nYb Sr Rh O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750001 0.749999 Yb\n0.750000 0.384174 0.115826 Sr\n0.115826 0.750000 0.384173 Sr\n0.384174 0.115827 0.750000 Sr\n0.884174 0.250001 0.615826 Sr\n0.250000 0.615827 0.884173 Sr\n0.615827 0.884174 0.249999 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.499999 Rh\n0.084188 0.286305 0.951489 O\n0.786305 0.584189 0.451489 O\n0.548511 0.213696 0.415812 O\n0.415812 0.548511 0.213695 O\n0.213696 0.415812 0.548510 O\n0.713696 0.048512 0.915812 O\n0.915812 0.713696 0.048510 O\n0.048511 0.915812 0.713695 O\n0.451489 0.786305 0.584187 O\n0.584188 0.451490 0.786304 O\n0.951490 0.084189 0.286304 O\n0.286305 0.951489 0.084187 O\n",
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},
{
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"created_at": "2022-09-04T14:38:16.841053Z",
"updated_at": "2022-09-04T14:38:16.841076Z",
"structure_string": "Sm6 Ir2 O14\n1.0\n6.548543 -0.018083 0.000000\n-2.345814 6.113991 -0.000000\n0.000000 -0.000000 7.484413\nSm Ir O\n6 2 14\ndirect\n0.525969 0.079508 0.250000 Sm\n0.474032 0.920493 0.750000 Sm\n0.079508 0.525969 0.250000 Sm\n0.920493 0.474032 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.437019 0.182454 0.539741 O\n0.562981 0.817546 0.039742 O\n0.817546 0.562981 0.039742 O\n0.590764 0.590764 0.750000 O\n0.437019 0.182454 0.960258 O\n0.817546 0.562981 0.460258 O\n0.182454 0.437019 0.960258 O\n0.157705 0.893424 0.250000 O\n0.842295 0.106576 0.750000 O\n0.893424 0.157705 0.250000 O\n0.106576 0.842295 0.750000 O\n0.409236 0.409236 0.250000 O\n0.562981 0.817546 0.460258 O\n0.182454 0.437019 0.539741 O\n",
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"formula_full": "Sm6 Ir2 O14",
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"spacegroup": 63
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{
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"created_at": "2022-09-04T14:38:10.345031Z",
"updated_at": "2022-09-04T14:38:10.345068Z",
"structure_string": "Ca4 Sb4 O14\n1.0\n6.400051 -0.000000 3.693795\n2.227269 6.082871 3.532345\n0.007567 0.003187 7.378309\nCa Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000001 Ca\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.594542 0.675472 0.135444 O\n0.405458 0.324528 0.864557 O\n0.905458 0.364557 0.824528 O\n0.328796 0.320583 0.442995 O\n0.250000 0.900704 0.599297 O\n0.592374 0.057006 0.179418 O\n0.828796 0.942994 0.820584 O\n0.907626 0.320583 0.442995 O\n0.671204 0.679417 0.557007 O\n0.407626 0.942994 0.820583 O\n0.171204 0.057006 0.179417 O\n0.092374 0.679417 0.557006 O\n0.750000 0.099296 0.400704 O\n0.094542 0.635443 0.175473 O\n",
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{
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"created_at": "2022-09-04T14:38:17.359643Z",
"updated_at": "2022-09-04T14:38:17.359666Z",
"structure_string": "Ce4 Sm4 O14\n1.0\n-5.507076 5.507076 0.000000\n5.507076 0.000000 5.507076\n5.507076 5.507076 0.000000\nCe Sm O\n4 4 14\ndirect\n0.125000 0.250000 0.125000 Ce\n0.625001 0.750001 0.125000 Ce\n0.125000 0.750001 0.125000 Ce\n0.125000 0.250000 0.625001 Ce\n0.625001 0.250000 0.125000 Sm\n0.625001 0.250000 0.625001 Sm\n0.625001 0.750001 0.625001 Sm\n0.125000 0.750001 0.625001 Sm\n0.224913 0.000000 0.775087 O\n0.750001 0.500000 0.750001 O\n0.474914 0.500000 0.474914 O\n0.474914 0.949827 0.025087 O\n0.025087 0.500000 0.025087 O\n0.025087 0.050174 0.474914 O\n0.224913 0.000000 0.224913 O\n0.500000 0.000000 0.500000 O\n0.775087 0.550174 0.224913 O\n0.025087 0.500000 0.474914 O\n0.775087 0.000000 0.775087 O\n0.775087 0.000000 0.224913 O\n0.474914 0.500000 0.025087 O\n0.224913 0.449827 0.775087 O\n",
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{
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"created_at": "2022-09-04T14:38:17.727310Z",
"updated_at": "2022-09-04T14:38:17.727332Z",
"structure_string": "Li4 Fe3 Si3 O12\n1.0\n4.312982 0.004990 0.004571\n-2.150905 -4.903431 0.074909\n-2.144753 0.683281 -11.660274\nLi Fe Si O\n4 3 3 12\ndirect\n0.251116 0.917071 0.579815 Li\n0.754122 0.749308 0.753549 Li\n0.750082 0.422157 0.081918 Li\n0.246098 0.244778 0.251374 Li\n0.501620 0.833508 0.166692 Fe\n0.491699 0.488990 0.496193 Fe\n0.506401 0.177436 0.837116 Fe\n0.995998 0.664798 0.332712 Si\n0.005396 0.333197 0.666663 Si\n0.998569 0.002048 0.000629 Si\n0.866458 0.248176 0.968144 O\n0.343078 0.443043 0.773744 O\n0.337105 0.113532 0.110457 O\n0.650193 0.418623 0.365143 O\n0.113263 0.553422 0.222862 O\n0.108590 0.911885 0.886742 O\n0.888606 0.587772 0.628272 O\n0.896593 0.921417 0.288792 O\n0.309958 0.754684 0.446621 O\n0.126176 0.223370 0.559584 O\n0.686456 0.745514 0.044584 O\n0.672434 0.078606 0.705057 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.180507946425372,
"density_atomic": 0.08936014912203172,
"volume": 246.1947547777302,
"volume_molar": 6.739179398387154,
"formula_full": "Li4 Fe3 Si3 O12",
"formula_reduced": "Li4Fe3(SiO4)3",
"formula_anonymous": "A3B3C4D12",
"energy_above_hull": 2.867868831818181,
"spacegroup": 5
}
]
}