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{
"id": "jvasp-13745",
"created_at": "2022-09-04T14:36:31.018295Z",
"updated_at": "2022-09-04T14:36:31.018333Z",
"structure_string": "Ca2 Si2\n1.0\n3.908106 -0.000000 0.000000\n0.000000 4.185835 -1.745501\n-0.000000 -0.032394 5.814029\nCa Si\n2 2\ndirect\n0.250000 0.861161 0.722318 Ca\n0.750001 0.138841 0.277683 Ca\n0.250000 0.570555 0.141108 Si\n0.750001 0.429447 0.858893 Si\n",
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{
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"structure_string": "Ca2 Si2\n1.0\n3.908106 0.000000 -0.000000\n0.000000 4.185835 -1.745501\n-0.000000 -0.032394 5.814029\nCa Si\n2 2\ndirect\n0.250000 0.861161 0.722318 Ca\n0.750001 0.138841 0.277683 Ca\n0.250000 0.570555 0.141108 Si\n0.750001 0.429447 0.858893 Si\n",
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{
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{
"id": "jvasp-109196",
"created_at": "2022-09-04T14:37:56.296347Z",
"updated_at": "2022-09-04T14:37:56.296368Z",
"structure_string": "Ce1 Zn2 Fe1\n1.0\n3.677840 -0.000000 0.000000\n0.000000 3.677840 0.000000\n-0.000000 0.000000 5.065955\nCe Zn Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Zn\n-0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Fe\n",
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"volume": 68.52467610151166,
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"formula_full": "Ce1 Zn2 Fe1",
"formula_reduced": "CeZn2Fe",
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{
"id": "jvasp-51680",
"created_at": "2022-09-04T14:38:10.459518Z",
"updated_at": "2022-09-04T14:38:10.459534Z",
"structure_string": "Ca2 H2 Cl2 O2\n1.0\n1.931041 -3.344663 -0.000000\n1.931041 3.344663 0.000000\n0.000000 -0.000000 9.835094\nCa H Cl O\n2 2 2 2\ndirect\n0.666666 0.333333 0.500802 Ca\n0.333333 0.666666 0.000802 Ca\n0.000000 0.000000 0.331994 H\n0.000000 0.000000 0.831993 H\n0.666666 0.333333 0.183727 Cl\n0.333333 0.666666 0.683726 Cl\n0.000000 0.000000 0.431678 O\n0.000000 0.000000 0.931678 O\n",
"nsites": 8,
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"elements": [
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"density": 2.4190699481087914,
"density_atomic": 0.06297056869976886,
"volume": 127.04347705897985,
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"formula_full": "Ca2 H2 Cl2 O2",
"formula_reduced": "CaHClO",
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"spacegroup": 186
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{
"id": "jvasp-36925",
"created_at": "2022-09-04T14:38:00.885623Z",
"updated_at": "2022-09-04T14:38:00.885643Z",
"structure_string": "K2 Cr2 Cl6\n1.0\n6.013288 -0.012148 3.406003\n1.979562 5.678125 3.406003\n-0.017137 -0.012148 6.910875\nK Cr Cl\n2 2 6\ndirect\n0.255644 0.255644 0.255644 K\n0.755644 0.755644 0.755643 K\n0.005709 0.005709 0.005709 Cr\n0.505708 0.505709 0.505708 Cr\n0.255737 0.800138 0.711271 Cl\n0.800138 0.711272 0.255737 Cl\n0.711272 0.255737 0.800137 Cl\n0.211271 0.300138 0.755737 Cl\n0.755738 0.211271 0.300137 Cl\n0.300138 0.755738 0.211271 Cl\n",
"nsites": 10,
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"formula_full": "K2 Cr2 Cl6",
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{
"id": "jvasp-9724",
"created_at": "2022-09-04T14:37:15.181623Z",
"updated_at": "2022-09-04T14:37:15.181651Z",
"structure_string": "Na4 Er4 O8\n1.0\n5.689560 0.027759 -1.438549\n-2.746015 5.087908 -1.527879\n-0.003183 -0.006198 7.340821\nNa Er O\n4 4 8\ndirect\n0.430148 0.180148 0.860296 Na\n0.194395 0.944395 0.388790 Na\n0.569852 0.819852 0.139704 Na\n0.805605 0.055605 0.611210 Na\n0.317266 0.567266 0.634533 Er\n0.682734 0.432734 0.365466 Er\n0.056687 0.306687 0.113375 Er\n0.943313 0.693313 0.886624 Er\n0.059905 0.769776 0.626810 O\n0.566905 0.357034 0.626810 O\n0.940095 0.230224 0.373189 O\n0.433095 0.642966 0.373189 O\n0.830858 0.542308 0.123872 O\n0.706987 0.918436 0.876128 O\n0.169141 0.457693 0.876128 O\n0.293013 0.081565 0.123872 O\n",
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"volume": 212.95981806178673,
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"formula_full": "Na4 Er4 O8",
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"spacegroup": 15
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{
"id": "jvasp-7795",
"created_at": "2022-09-04T14:36:45.267851Z",
"updated_at": "2022-09-04T14:36:45.267872Z",
"structure_string": "Tl2 Ga2 O4\n1.0\n5.052745 -0.107788 3.096418\n1.680960 4.766154 3.096418\n-0.155809 -0.107788 5.923999\nTl Ga O\n2 2 4\ndirect\n0.875042 0.875040 0.875042 Tl\n0.124959 0.124958 0.124959 Tl\n0.375007 0.375006 0.375007 Ga\n0.624995 0.624993 0.624995 Ga\n0.500000 -0.000000 0.500000 O\n0.000000 0.499999 0.500001 O\n0.500001 0.499999 0.500001 O\n0.500001 0.499999 0.000000 O\n",
"nsites": 8,
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"formula_full": "Tl2 Ga2 O4",
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"spacegroup": 227
},
{
"id": "jvasp-10183",
"created_at": "2022-09-04T14:37:16.371101Z",
"updated_at": "2022-09-04T14:37:16.371125Z",
"structure_string": "Ba2 Ga4 Se8\n1.0\n6.501387 -0.116590 0.000000\n-3.311040 5.596305 0.000000\n0.000000 0.000000 11.421080\nBa Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.250000 Ba\n0.500000 0.500000 0.750000 Ba\n0.242560 0.759138 0.500000 Ga\n0.757441 0.240862 0.500000 Ga\n0.240863 0.757441 0.000000 Ga\n0.759138 0.242560 0.000000 Ga\n0.500000 0.000000 0.336136 Se\n0.000000 0.500000 0.163864 Se\n0.653132 0.825016 0.000000 Se\n0.346868 0.174985 0.000000 Se\n0.825016 0.653132 0.500000 Se\n0.174985 0.346868 0.500000 Se\n0.500000 0.000000 0.663865 Se\n0.000000 0.500000 0.836136 Se\n",
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"formula_anonymous": "AB2C4",
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"spacegroup": 66
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{
"id": "jvasp-64282",
"created_at": "2022-09-04T14:36:02.500454Z",
"updated_at": "2022-09-04T14:36:02.500474Z",
"structure_string": "Ba4 Co1 Pb1\n1.0\n0.000000 4.908906 4.908906\n4.908906 0.000000 4.908906\n4.908906 4.908906 -0.000000\nBa Co Pb\n4 1 1\ndirect\n0.125019 0.624994 0.624994 Ba\n0.624994 0.624994 0.624994 Ba\n0.624994 0.125019 0.624994 Ba\n0.624994 0.624994 0.125019 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Pb\n",
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},
{
"id": "jvasp-9252",
"created_at": "2022-09-04T14:38:11.641024Z",
"updated_at": "2022-09-04T14:38:11.641055Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.323118 0.001056 -0.125259\n0.350445 8.353781 -0.233796\n0.320090 2.749427 8.909850\nMg Sn O\n4 4 8\ndirect\n0.247237 0.350941 0.006380 Mg\n0.728523 0.677267 0.973535 Mg\n0.673808 0.123064 0.778702 Mg\n0.301967 0.905133 0.201222 Mg\n0.069844 0.579325 0.291238 Sn\n0.768230 0.204920 0.314712 Sn\n0.207537 0.823286 0.665200 Sn\n0.905914 0.448877 0.688679 Sn\n0.200181 0.588104 0.843632 O\n0.805117 0.810497 0.305328 O\n0.170655 0.217704 0.674595 O\n0.775582 0.440104 0.136281 O\n0.232615 0.741375 0.080801 O\n0.277652 0.143982 0.186340 O\n0.743144 0.286830 0.899116 O\n0.698114 0.884221 0.793572 O\n",
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{
"id": "jvasp-30656",
"created_at": "2022-09-04T14:37:32.454314Z",
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"structure_string": "Mg4 Sn4 O8\n1.0\n3.173911 -0.343345 0.931562\n0.601245 9.200028 1.405814\n0.618574 0.892043 8.799118\nMg Sn O\n4 4 8\ndirect\n0.401679 0.006386 0.350956 Mg\n0.594329 0.973531 0.677258 Mg\n0.203420 0.778654 0.122844 Mg\n0.792632 0.201271 0.905355 Mg\n0.350425 0.291236 0.579670 Sn\n0.026293 0.314707 0.205305 Sn\n0.969726 0.665203 0.822892 Sn\n0.645635 0.688684 0.448530 Sn\n0.211851 0.843635 0.587913 O\n0.383896 0.305383 0.810874 O\n0.612156 0.674541 0.217327 O\n0.784164 0.136279 0.440291 O\n0.026003 0.080828 0.741464 O\n0.578055 0.186302 0.144207 O\n0.970028 0.899092 0.286742 O\n0.417964 0.793606 0.883994 O\n",
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}