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{
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{
"id": "jvasp-112015",
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"structure_string": "H12 C19 O1\n1.0\n3.734006 -0.025327 -0.001469\n-1.229536 5.736295 -0.000981\n0.003862 0.001278 13.726306\nH C O\n12 19 1\ndirect\n0.346651 0.129294 0.282337 H\n0.838397 0.224288 0.378998 H\n0.142662 0.046549 0.113121 H\n0.446424 0.862176 0.557345 H\n0.508810 0.775566 0.894415 H\n0.698151 0.858211 0.210836 H\n0.346805 0.129287 0.653969 H\n0.698013 0.858233 0.725557 H\n0.508966 0.775538 0.041951 H\n0.838420 0.224291 0.557335 H\n0.142836 0.046541 0.823164 H\n0.446418 0.862182 0.379043 H\n0.539451 0.500719 0.676289 C\n0.746290 0.363047 0.417764 C\n0.385915 0.271249 0.706751 C\n0.266680 0.223913 0.135156 C\n0.746302 0.363049 0.518581 C\n0.266784 0.223912 0.801152 C\n0.385814 0.271250 0.229569 C\n0.626175 0.537706 0.364631 C\n0.303359 0.402132 0.065000 C\n0.469255 0.630693 0.093219 C\n0.303371 0.402140 0.871323 C\n0.539429 0.500714 0.260061 C\n0.546729 0.725863 0.417342 C\n0.578038 0.678695 0.746358 C\n0.146258 0.317516 0.968151 C\n0.546735 0.725862 0.519035 C\n0.469178 0.630710 0.843136 C\n0.578106 0.678682 0.190009 C\n0.626189 0.537709 0.571728 C\n0.882569 0.146320 0.968129 O\n",
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"structure_string": "Zn1 Co1 F3\n1.0\n4.001225 -0.000000 -0.000000\n-0.000000 4.001225 -0.000000\n-0.000000 0.000000 4.001225\nZn Co F\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Zn\n0.000000 0.000000 0.000000 Co\n0.000000 0.499999 0.499999 F\n0.499999 0.000000 0.499999 F\n0.499999 0.499999 0.000000 F\n",
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{
"id": "jvasp-115660",
"created_at": "2022-09-04T14:38:42.699812Z",
"updated_at": "2022-09-04T14:38:42.699841Z",
"structure_string": "Ga1 Ag1 O2\n1.0\n1.508550 0.870962 6.245926\n-1.508550 0.870962 6.245926\n-0.000000 -1.741923 6.245926\nGa Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500002 Ga\n0.000000 0.000000 0.000000 Ag\n0.887421 0.887421 0.887426 O\n0.112578 0.112578 0.112579 O\n",
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"volume": 49.238729126226325,
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"formula_anonymous": "ABC2",
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"spacegroup": 166
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{
"id": "jvasp-116619",
"created_at": "2022-09-04T14:38:42.703550Z",
"updated_at": "2022-09-04T14:38:42.703574Z",
"structure_string": "Ho12 In2 Co4\n1.0\n7.777421 0.031586 -2.787503\n-3.656741 6.729700 -3.098197\n0.041641 -0.031586 8.261762\nHo In Co\n12 2 4\ndirect\n0.323545 0.634889 0.311344 Ho\n0.970201 0.763631 0.206571 Ho\n0.029799 0.236369 0.793429 Ho\n0.557060 0.763630 0.793429 Ho\n0.814854 0.285656 0.100510 Ho\n0.185146 0.714344 0.899490 Ho\n0.442940 0.236370 0.206571 Ho\n0.185146 0.285656 0.470802 Ho\n0.676455 0.987801 0.311344 Ho\n0.323545 0.012199 0.688655 Ho\n0.676455 0.365111 0.688656 Ho\n0.814854 0.714344 0.529198 Ho\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.341738 0.000000 0.341738 Co\n0.114281 0.614281 0.500000 Co\n0.885718 0.385719 0.500000 Co\n0.658262 0.000000 0.658262 Co\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ho12 In2 Co4",
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{
"id": "jvasp-116390",
"created_at": "2022-09-04T14:38:42.705928Z",
"updated_at": "2022-09-04T14:38:42.705960Z",
"structure_string": "Pb1 Se1 O2\n1.0\n3.609225 -0.000000 -0.000000\n-0.000000 3.609225 0.000000\n-0.000000 0.000000 5.158557\nPb Se O\n1 1 2\ndirect\n0.499999 0.499999 0.519263 Pb\n0.000000 0.000000 0.033821 Se\n0.000000 0.000000 0.393595 O\n0.499999 0.499999 0.063322 O\n",
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"elements": [
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"volume": 67.1979690723648,
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"formula_full": "Pb1 Se1 O2",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-116361",
"created_at": "2022-09-04T14:38:42.710079Z",
"updated_at": "2022-09-04T14:38:42.710102Z",
"structure_string": "Na1 P1 O3\n1.0\n2.748692 1.586958 2.819386\n-2.748692 1.586958 2.819386\n0.000000 -3.173916 2.819386\nNa P O\n1 1 3\ndirect\n0.005065 0.005065 0.005065 Na\n0.433448 0.433448 0.433448 P\n0.589040 0.117406 0.589040 O\n0.589040 0.589040 0.117406 O\n0.117406 0.589040 0.589040 O\n",
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"volume": 73.78996437672922,
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"formula_full": "Na1 P1 O3",
"formula_reduced": "NaPO3",
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"spacegroup": 160
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{
"id": "jvasp-105319",
"created_at": "2022-09-04T14:38:42.714392Z",
"updated_at": "2022-09-04T14:38:42.714416Z",
"structure_string": "Sm2 Fe2 Si4\n1.0\n4.017427 0.000000 0.000000\n-0.000000 4.192244 1.000520\n0.000000 0.029135 8.051490\nSm Fe Si\n2 2 4\ndirect\n0.250000 0.604781 0.794329 Sm\n0.750000 0.395217 0.205671 Sm\n0.250000 0.882491 0.390567 Fe\n0.750000 0.117507 0.609434 Fe\n0.250000 0.953164 0.098394 Si\n0.750000 0.046834 0.901606 Si\n0.250000 0.323818 0.495977 Si\n0.750000 0.676180 0.504024 Si\n",
"nsites": 8,
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"volume": 135.48636163185773,
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"formula_full": "Sm2 Fe2 Si4",
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{
"id": "jvasp-114642",
"created_at": "2022-09-04T14:38:42.732335Z",
"updated_at": "2022-09-04T14:38:42.732361Z",
"structure_string": "Be1 Sb1 P1\n1.0\n2.920203 0.000000 -0.000000\n-0.000000 2.920203 0.000000\n0.000000 0.000000 7.949787\nBe Sb P\n1 1 1\ndirect\n0.000000 0.000000 0.394470 Be\n0.000000 0.000000 0.094440 Sb\n0.000000 0.000000 0.652174 P\n",
"nsites": 3,
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"density": 3.961876359581535,
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"formula_full": "Be1 Sb1 P1",
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},
{
"id": "jvasp-114645",
"created_at": "2022-09-04T14:38:42.736734Z",
"updated_at": "2022-09-04T14:38:42.736764Z",
"structure_string": "Be1 P1 Se1\n1.0\n2.811895 0.000000 0.000000\n-0.000000 2.811895 0.000000\n0.000000 0.000000 7.685125\nBe P Se\n1 1 1\ndirect\n0.000000 0.000000 0.325426 Be\n0.000000 0.000000 0.063795 P\n0.000000 0.000000 0.597365 Se\n",
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{
"id": "jvasp-116369",
"created_at": "2022-09-04T14:38:42.758908Z",
"updated_at": "2022-09-04T14:38:42.758937Z",
"structure_string": "Rb1 Na1 Sb1\n1.0\n6.031575 -0.000000 -0.000000\n-3.015787 5.223497 -0.000000\n-0.000000 -0.000000 3.603852\nRb Na Sb\n1 1 1\ndirect\n0.333333 0.666666 0.000000 Rb\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.000000 Sb\n",
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},
{
"id": "jvasp-112691",
"created_at": "2022-09-04T14:38:42.760518Z",
"updated_at": "2022-09-04T14:38:42.760543Z",
"structure_string": "Co2 Ni2 Sb12\n1.0\n6.506858 -0.000309 4.583124\n0.003665 6.506857 4.583124\n-0.000927 -0.000926 9.202690\nCo Ni Sb\n2 2 12\ndirect\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 -0.000001 Ni\n0.500000 -0.000000 -0.000000 Ni\n0.668938 0.668937 0.489942 Sb\n0.331063 0.331063 0.510057 Sb\n0.662760 0.662760 0.178012 Sb\n0.337240 0.337240 0.821987 Sb\n0.161782 0.843365 0.663244 Sb\n0.838218 0.156635 0.336755 Sb\n0.843365 0.161781 0.663244 Sb\n0.156635 0.838218 0.336755 Sb\n0.825089 0.493115 0.838007 Sb\n0.174912 0.506885 0.161992 Sb\n0.506885 0.174912 0.161992 Sb\n0.493116 0.825088 0.838007 Sb\n",
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"formula_full": "Co2 Ni2 Sb12",
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{
"id": "jvasp-111955",
"created_at": "2022-09-04T14:38:42.760597Z",
"updated_at": "2022-09-04T14:38:42.760623Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.215098 0.023794 2.911190\n1.839907 7.953899 3.480433\n0.029722 0.023277 5.123243\nMn P O\n2 2 8\ndirect\n0.198677 0.258824 0.286939 Mn\n0.787022 0.758792 0.698642 Mn\n0.162118 0.626232 0.089536 P\n0.589546 0.126220 0.662136 P\n0.038808 0.776854 0.242914 O\n0.203407 0.457364 0.334419 O\n0.274622 0.146655 0.995123 O\n0.509429 0.117177 0.420225 O\n0.495143 0.646636 0.774673 O\n0.742880 0.276821 0.538981 O\n0.920185 0.617176 0.009431 O\n0.834526 0.957336 0.703336 O\n",
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"formula_full": "Mn2 P2 O8",
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]
}