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{
"id": "jvasp-118973",
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"updated_at": "2022-09-04T14:38:50.970896Z",
"structure_string": "Ti4 Co1 S8\n1.0\n5.271495 -0.017884 3.831862\n0.899497 5.194216 3.831862\n-0.040415 -0.033901 8.037264\nTi Co S\n4 1 8\ndirect\n0.260053 0.260055 0.995383 Ti\n0.739946 0.739947 0.004617 Ti\n0.258964 0.741036 0.499999 Ti\n0.741034 0.258966 0.500000 Ti\n0.000000 0.000000 0.000000 Co\n0.962357 0.962359 0.325949 S\n0.037642 0.037643 0.674050 S\n0.449952 0.449954 0.334648 S\n0.550046 0.550048 0.665351 S\n0.042596 0.554722 0.166709 S\n0.554721 0.042596 0.166710 S\n0.957403 0.445280 0.833290 S\n0.445278 0.957405 0.833289 S\n",
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{
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"structure_string": "Sm3 As6 Pd9\n1.0\n8.254292 0.009672 2.575735\n7.224219 3.993005 2.575735\n-0.026816 -0.006935 10.078946\nSm As Pd\n3 6 9\ndirect\n0.847119 0.847119 0.698549 Sm\n0.152881 0.152881 0.301453 Sm\n0.000000 0.000000 0.000000 Sm\n0.636642 0.636641 0.545318 As\n0.460336 0.460337 0.789276 As\n0.363358 0.363358 0.454683 As\n0.198658 0.198660 0.869164 As\n0.801342 0.801340 0.130837 As\n0.539663 0.539662 0.210725 As\n0.680220 0.680218 0.034613 Pd\n0.957997 0.957995 0.332426 Pd\n0.042003 0.042005 0.667576 Pd\n0.778729 0.778728 0.389026 Pd\n0.221271 0.221272 0.610976 Pd\n0.378496 0.378495 0.197793 Pd\n0.621504 0.621505 0.802208 Pd\n0.500000 0.500000 0.500001 Pd\n0.319780 0.319782 0.965389 Pd\n",
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{
"id": "jvasp-116600",
"created_at": "2022-09-04T14:38:51.449708Z",
"updated_at": "2022-09-04T14:38:51.449722Z",
"structure_string": "Rb4 Nb6 Br18\n1.0\n9.721451 0.375043 2.543599\n-4.766540 8.481000 2.543599\n0.139051 0.248529 10.272009\nRb Nb Br\n4 6 18\ndirect\n0.752718 0.058572 0.328516 Rb\n0.247282 0.941428 0.671484 Rb\n0.941428 0.247281 0.671484 Rb\n0.058572 0.752718 0.328516 Rb\n0.278917 0.458206 0.136931 Nb\n0.541794 0.721083 0.863070 Nb\n0.721083 0.541794 0.863070 Nb\n0.401140 0.401140 0.869332 Nb\n0.598860 0.598860 0.130669 Nb\n0.458206 0.278917 0.136931 Nb\n0.107657 0.330542 0.006615 Br\n0.430330 0.650804 0.673191 Br\n0.569669 0.349196 0.326809 Br\n0.172637 0.172637 0.337895 Br\n0.827363 0.827363 0.662105 Br\n0.266875 0.266875 0.699005 Br\n0.733125 0.733125 0.300996 Br\n0.892342 0.669458 0.993386 Br\n0.596396 0.020883 0.679799 Br\n0.330542 0.107657 0.006615 Br\n-0.020883 0.403604 0.320202 Br\n0.020883 0.596396 0.679799 Br\n0.650804 0.430330 0.673191 Br\n0.403604 -0.020883 0.320202 Br\n0.279500 0.720500 0.000000 Br\n0.720500 0.279499 0.000000 Br\n0.669458 0.892342 0.993386 Br\n0.349196 0.569669 0.326809 Br\n",
"nsites": 28,
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{
"id": "jvasp-119408",
"created_at": "2022-09-04T14:38:51.154594Z",
"updated_at": "2022-09-04T14:38:51.154617Z",
"structure_string": "K1 Cu2 S2 O10\n1.0\n4.891670 -0.031815 2.122152\n1.235407 4.733203 2.122152\n-0.194533 -0.149267 8.241651\nK Cu S O\n1 2 2 10\ndirect\n0.500001 0.500000 0.500000 K\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000001 -0.000000 Cu\n0.062770 0.062769 0.724447 S\n0.937231 0.937231 0.275553 S\n0.162739 0.162738 0.826433 O\n0.837262 0.837262 0.173566 O\n0.166655 0.166654 0.528014 O\n0.833346 0.833346 0.471985 O\n0.742979 0.157389 0.773091 O\n0.157390 0.742978 0.773091 O\n0.257022 0.842610 0.226909 O\n0.842611 0.257022 0.226909 O\n0.338761 0.338761 0.043159 O\n0.661240 0.661239 0.956840 O\n",
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"formula_full": "K1 Cu2 S2 O10",
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},
{
"id": "jvasp-116658",
"created_at": "2022-09-04T14:38:51.261147Z",
"updated_at": "2022-09-04T14:38:51.261166Z",
"structure_string": "Sm2 Fe5 Co12 C1\n1.0\n6.313209 0.003924 0.716150\n0.609899 6.237503 0.681604\n0.012875 0.003924 6.353685\nSm Fe Co C\n2 5 12 1\ndirect\n0.659882 0.640014 0.659882 Sm\n0.340119 0.359984 0.340119 Sm\n0.904332 0.901688 0.904331 Fe\n0.095669 0.098310 0.095669 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.716990 0.283263 0.999749 Co\n0.000252 0.716735 0.283011 Co\n0.283011 0.716735 0.000251 Co\n0.999749 0.283263 0.716989 Co\n0.717285 -0.000001 0.282716 Co\n0.342722 0.348774 0.856396 Co\n0.143605 0.651224 0.657279 Co\n0.655341 0.145654 0.655341 Co\n0.282716 -0.000001 0.717285 Co\n0.856396 0.348774 0.342721 Co\n0.344660 0.854344 0.344659 Co\n0.657279 0.651224 0.143604 Co\n0.500001 -0.000001 0.500000 C\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-Co-Fe-Sm",
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"density_atomic": 0.07996425711977442,
"volume": 250.11174642744456,
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{
"id": "jvasp-119427",
"created_at": "2022-09-04T14:38:51.341632Z",
"updated_at": "2022-09-04T14:38:51.341666Z",
"structure_string": "Nb4 F20\n1.0\n8.586648 0.147882 -0.086592\n-3.098720 8.009389 -0.086592\n-0.133850 -0.198955 4.824370\nNb F\n4 20\ndirect\n0.743240 0.743239 0.097006 Nb\n0.256761 0.256761 0.902994 Nb\n0.797545 0.202455 0.500000 Nb\n0.202455 0.797545 0.500000 Nb\n0.827021 0.405245 0.688189 F\n0.594755 0.172979 0.311812 F\n0.072982 0.702067 0.802090 F\n0.297933 0.927018 0.197911 F\n0.927018 0.297933 0.197911 F\n0.702066 0.072982 0.802090 F\n0.972342 0.790975 0.325238 F\n0.209025 0.027658 0.674763 F\n0.027658 0.209026 0.674763 F\n0.734440 0.532710 0.206049 F\n0.405245 0.827021 0.688189 F\n0.467290 0.265561 0.793951 F\n0.265560 0.467290 0.793951 F\n0.532711 0.734440 0.206049 F\n0.364144 0.364144 0.244105 F\n0.635856 0.635856 0.755896 F\n0.115586 0.115586 0.148731 F\n0.884414 0.884414 0.851270 F\n0.790975 0.972342 0.325238 F\n0.172979 0.594755 0.311812 F\n",
"nsites": 24,
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},
{
"id": "jvasp-119049",
"created_at": "2022-09-04T14:38:51.453918Z",
"updated_at": "2022-09-04T14:38:51.453927Z",
"structure_string": "U8 Ni1 Se17\n1.0\n8.078236 0.004279 1.447473\n3.345879 7.352755 1.447473\n-0.003816 -0.002457 10.817627\nU Ni Se\n8 1 17\ndirect\n0.820351 0.305469 0.296795 U\n0.305469 0.820349 0.296795 U\n0.179650 0.694531 0.703205 U\n0.694531 0.179650 0.703205 U\n0.201216 0.201216 0.545199 U\n0.798784 0.798783 0.454801 U\n0.679835 0.679834 0.985089 U\n0.320165 0.320165 0.014911 U\n0.000000 0.000000 0.000000 Ni\n0.520593 0.520592 0.830128 Se\n0.702954 0.702953 0.243147 Se\n0.297046 0.297046 0.756853 Se\n0.947984 0.947983 0.222224 Se\n0.052016 0.052016 0.777776 Se\n0.783130 0.783128 0.722547 Se\n0.216871 0.216871 0.277453 Se\n0.564994 0.181604 0.462604 Se\n0.052547 0.676775 0.975691 Se\n0.323225 0.947452 0.024309 Se\n0.947453 0.323224 0.024309 Se\n0.479407 0.479407 0.169872 Se\n0.181604 0.564993 0.462604 Se\n0.435007 0.818395 0.537396 Se\n0.818396 0.435006 0.537396 Se\n0.676776 0.052547 0.975691 Se\n-0.000000 -0.000000 0.500000 Se\n",
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],
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"volume": 642.4402734808342,
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{
"id": "jvasp-120324",
"created_at": "2022-09-04T14:38:51.455898Z",
"updated_at": "2022-09-04T14:38:51.455917Z",
"structure_string": "Mg1 C2\n1.0\n2.509075 0.382967 0.528782\n-0.608471 -5.202543 0.051718\n-0.757896 -0.436453 -2.451646\nMg C\n1 2\ndirect\n-0.078569 0.874937 -0.303118 Mg\n0.749737 0.366103 0.865174 C\n0.091648 0.383637 0.530315 C\n",
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"spacegroup": 12
},
{
"id": "jvasp-119051",
"created_at": "2022-09-04T14:38:51.479369Z",
"updated_at": "2022-09-04T14:38:51.479395Z",
"structure_string": "Nb8 Pt1 Se20\n1.0\n9.981286 -0.026062 2.866787\n9.385786 3.396139 2.866787\n0.170818 0.029724 19.585460\nNb Pt Se\n8 1 20\ndirect\n0.077720 0.077720 0.091587 Nb\n0.922281 0.922280 0.908414 Nb\n0.329966 0.329965 0.811251 Nb\n0.670035 0.670035 0.188749 Nb\n0.269883 0.269883 0.279525 Nb\n0.730118 0.730117 0.720475 Nb\n0.150336 0.150335 0.556529 Nb\n0.849665 0.849665 0.443472 Nb\n0.500000 0.500000 0.000000 Pt\n0.793069 0.793067 0.914867 Se\n0.206932 0.206932 0.085133 Se\n0.522573 0.522572 0.867964 Se\n0.477428 0.477428 0.132036 Se\n0.668791 0.668791 0.324102 Se\n0.331210 0.331209 0.675898 Se\n0.744483 0.744482 0.572440 Se\n0.255518 0.255517 0.427560 Se\n0.801655 0.801656 0.173934 Se\n0.861700 0.861701 0.300757 Se\n0.623020 0.623018 0.987884 Se\n0.376982 0.376982 0.012116 Se\n0.069452 0.069452 0.229068 Se\n0.138301 0.138299 0.699243 Se\n0.595956 0.595956 0.483196 Se\n0.404045 0.404044 0.516804 Se\n0.549316 0.549315 0.611446 Se\n0.450685 0.450684 0.388554 Se\n0.198346 0.198344 0.826066 Se\n0.930549 0.930548 0.770932 Se\n",
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},
{
"id": "jvasp-116834",
"created_at": "2022-09-04T14:38:51.517929Z",
"updated_at": "2022-09-04T14:38:51.517945Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.721665 -0.045941 0.033429\n-0.327964 4.710485 0.033429\n0.005066 0.005378 9.242891\nFe O F\n6 4 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.030095 0.030095 0.336233 Fe\n0.969906 0.969905 0.663767 Fe\n0.485608 0.485607 0.152376 Fe\n0.514393 0.514392 0.847624 Fe\n0.500000 0.500000 0.500000 Fe\n0.321192 0.321192 0.333786 O\n0.293027 0.293026 0.996668 O\n0.706974 0.706973 0.003332 O\n0.678809 0.678808 0.666214 O\n0.796309 0.191252 0.833072 F\n0.203692 0.808748 0.166928 F\n0.202028 0.797972 0.500000 F\n0.191253 0.796308 0.833072 F\n0.718464 0.718464 0.333166 F\n0.281536 0.281536 0.666834 F\n0.808748 0.203692 0.166928 F\n0.797973 0.202027 0.500000 F\n",
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],
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"density_atomic": 0.08761970858009473,
"volume": 205.43323290725033,
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"formula_full": "Fe6 O4 F8",
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},
{
"id": "jvasp-119546",
"created_at": "2022-09-04T14:38:51.607513Z",
"updated_at": "2022-09-04T14:38:51.607541Z",
"structure_string": "Mn5 Sn1 O12\n1.0\n5.091816 -0.008393 0.241884\n-2.555758 4.403948 0.241884\n0.418015 0.724513 8.953601\nMn Sn O\n5 1 12\ndirect\n0.833063 0.166939 0.499999 Mn\n0.333329 0.666672 -0.000000 Mn\n0.666672 0.333330 -0.000000 Mn\n0.166939 0.833062 0.500000 Mn\n0.500001 0.500000 0.499999 Mn\n0.000000 0.000000 0.000000 Sn\n0.962716 0.605595 0.112946 O\n0.680163 0.680162 0.887066 O\n0.394407 0.037285 0.887053 O\n0.201078 0.534211 0.395751 O\n0.868433 0.868433 0.394286 O\n0.798924 0.465790 0.604248 O\n0.465790 0.798923 0.604248 O\n0.319839 0.319839 0.112933 O\n0.605595 0.962715 0.112946 O\n0.037286 0.394405 0.887053 O\n0.534212 0.201078 0.395751 O\n0.131569 0.131568 0.605713 O\n",
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"density": 4.88972813552499,
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"volume": 198.79796184686725,
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"spacegroup": 12
},
{
"id": "jvasp-117209",
"created_at": "2022-09-04T14:38:51.541356Z",
"updated_at": "2022-09-04T14:38:51.541374Z",
"structure_string": "Li5 Co4 Ni1 O10\n1.0\n2.817185 -0.000000 -0.338887\n-1.514340 4.621297 -0.709640\n0.075769 0.280809 12.509038\nLi Co Ni O\n5 4 1 10\ndirect\n0.403752 0.505858 0.301645 Li\n0.000000 0.500001 0.500000 Li\n0.596250 0.494143 0.698355 Li\n0.195979 0.496946 0.895011 Li\n0.804023 0.503055 0.104989 Li\n0.606043 0.009017 0.203067 Co\n0.201899 0.002697 0.401098 Co\n0.798104 0.997304 0.598901 Co\n0.393959 0.990984 0.796933 Co\n0.000000 0.000000 0.000000 Ni\n0.197080 0.237104 0.157055 O\n0.786598 0.223044 0.350149 O\n0.383160 0.218740 0.547579 O\n0.978282 0.211521 0.745041 O\n0.577001 0.212933 0.941067 O\n0.616842 0.781261 0.452421 O\n0.213405 0.776957 0.649851 O\n0.802923 0.762897 0.842945 O\n0.423001 0.787068 0.058933 O\n0.021720 0.788480 0.254959 O\n",
"nsites": 20,
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"elements": [
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],
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}
]
}