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{
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{
"id": "jvasp-3294",
"created_at": "2022-09-04T14:36:06.111084Z",
"updated_at": "2022-09-04T14:36:06.111111Z",
"structure_string": "K3 Cu3 As2\n1.0\n5.352376 0.015647 5.389036\n2.231543 4.865017 5.389036\n0.024312 0.015647 7.595331\nK Cu As\n3 3 2\ndirect\n0.089122 0.089123 0.089122 K\n0.910877 0.910879 0.910878 K\n0.500000 0.500001 0.500000 K\n0.500000 0.500001 0.000000 Cu\n-0.000001 0.500001 0.500000 Cu\n0.500000 0.000001 0.500000 Cu\n0.749262 0.749264 0.749263 As\n0.250737 0.250738 0.250737 As\n",
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{
"id": "jvasp-93434",
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"updated_at": "2022-09-04T14:35:51.157717Z",
"structure_string": "Sr2 Hg4\n1.0\n4.669017 -0.000000 2.012602\n2.068297 5.811086 1.623883\n0.019301 0.113644 6.377326\nSr Hg\n2 4\ndirect\n0.485475 0.264525 0.764526 Sr\n0.514526 0.735475 0.235474 Sr\n0.833620 0.683605 0.649155 Hg\n0.166381 0.850844 0.816395 Hg\n0.833620 0.149156 0.183605 Hg\n0.166381 0.316395 0.350844 Hg\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-4059",
"created_at": "2022-09-04T14:36:20.321414Z",
"updated_at": "2022-09-04T14:36:20.321439Z",
"structure_string": "Sm2 Br2 O2\n1.0\n3.957948 0.000000 0.000000\n0.000000 3.957948 0.000000\n0.000000 -0.000000 7.963659\nSm Br O\n2 2 2\ndirect\n0.500000 0.000000 0.851734 Sm\n0.000000 0.500000 0.148266 Sm\n0.000000 0.500000 0.653161 Br\n0.500000 0.000000 0.346839 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"density": 6.555806713380702,
"density_atomic": 0.04809483362567275,
"volume": 124.75352439512824,
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"formula_full": "Sm2 Br2 O2",
"formula_reduced": "SmBrO",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-102525",
"created_at": "2022-09-04T14:36:53.225230Z",
"updated_at": "2022-09-04T14:36:53.225254Z",
"structure_string": "Li1 Th1 Hg2\n1.0\n4.471408 -0.000000 2.581569\n1.490469 4.215684 2.581569\n-0.000000 -0.000000 5.163137\nLi Th Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Th\n0.250000 0.250000 0.250000 Hg\n0.750001 0.749999 0.750001 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-Li-Th",
"density": 10.922221908323941,
"density_atomic": 0.04109925915388158,
"volume": 97.32535530685408,
"volume_molar": 14.652674729372206,
"formula_full": "Li1 Th1 Hg2",
"formula_reduced": "LiThHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-110457",
"created_at": "2022-09-04T14:38:39.688347Z",
"updated_at": "2022-09-04T14:38:39.688374Z",
"structure_string": "Pm2 Tl1 Hg1\n1.0\n4.686402 0.000000 2.705695\n1.562134 4.418382 2.705695\n-0.000000 0.000000 5.411391\nPm Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250001 Pm\n0.749999 0.750000 0.750002 Pm\n0.000000 0.000000 0.000000 Tl\n0.499999 0.500000 0.500001 Hg\n",
"nsites": 4,
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"density": 10.299247664498237,
"density_atomic": 0.03569836088905496,
"volume": 112.04996252997127,
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"spacegroup": 225
},
{
"id": "jvasp-117756",
"created_at": "2022-09-04T14:38:46.879427Z",
"updated_at": "2022-09-04T14:38:46.879448Z",
"structure_string": "Ca2 H2 Br2\n1.0\n3.840502 -0.000000 0.000000\n0.000000 3.840502 0.000000\n0.000000 -0.000000 7.916559\nCa H Br\n2 2 2\ndirect\n0.000000 0.499999 0.837599 Ca\n0.499999 0.000000 0.162401 Ca\n0.499999 0.499999 0.000000 H\n0.000000 0.000000 0.000000 H\n0.499999 0.000000 0.669713 Br\n0.000000 0.499999 0.330287 Br\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-64120",
"created_at": "2022-09-04T14:36:09.908224Z",
"updated_at": "2022-09-04T14:36:09.908253Z",
"structure_string": "Ba4 Mg1 Ni1\n1.0\n0.000000 5.020225 5.020225\n5.020225 -0.000000 5.020225\n5.020225 5.020225 0.000000\nBa Mg Ni\n4 1 1\ndirect\n0.122457 0.625848 0.625848 Ba\n0.625848 0.625848 0.625848 Ba\n0.625848 0.122457 0.625848 Ba\n0.625848 0.625848 0.122457 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ni\n",
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"spacegroup": 216
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{
"id": "jvasp-25327",
"created_at": "2022-09-04T14:37:48.882540Z",
"updated_at": "2022-09-04T14:37:48.882565Z",
"structure_string": "Ti1\n1.0\n2.640007 -0.000000 -0.933383\n-1.320003 2.286313 -0.933383\n-0.000000 -0.000000 2.800150\nTi\n1\ndirect\n0.000000 0.000000 0.000000 Ti\n",
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{
"id": "jvasp-14816",
"created_at": "2022-09-04T14:36:01.922628Z",
"updated_at": "2022-09-04T14:36:01.922653Z",
"structure_string": "Ti1\n1.0\n2.640006 -0.000000 -0.933383\n-1.320002 2.286312 -0.933383\n-0.000000 -0.000000 2.800149\nTi\n1\ndirect\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 1,
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{
"id": "jvasp-123336",
"created_at": "2022-09-04T14:38:50.220544Z",
"updated_at": "2022-09-04T14:38:50.220569Z",
"structure_string": "Ho1 Ag3\n1.0\n4.359893 0.000000 0.000000\n0.000000 4.359893 0.000000\n-0.000000 0.000000 4.359893\nHo Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"density": 9.788524148947126,
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"volume": 82.87575406815166,
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"formula_full": "Ho1 Ag3",
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},
{
"id": "jvasp-97708",
"created_at": "2022-09-04T14:35:52.790493Z",
"updated_at": "2022-09-04T14:35:52.790517Z",
"structure_string": "Pb5 I2 F8\n1.0\n4.252751 -0.018546 18.741044\n2.083956 3.707203 18.741044\n-0.031859 -0.018546 19.217482\nPb I F\n5 2 8\ndirect\n0.005651 0.005650 0.005650 Pb\n0.388516 0.388514 0.388515 Pb\n0.475067 0.475064 0.475066 Pb\n0.191250 0.191249 0.191250 Pb\n0.919262 0.919257 0.919261 Pb\n0.761858 0.761854 0.761857 I\n0.626046 0.626043 0.626045 I\n0.146708 0.146707 0.146708 F\n0.242442 0.242441 0.242442 F\n0.342340 0.342338 0.342340 F\n0.517729 0.517726 0.517728 F\n0.879075 0.879070 0.879074 F\n0.047989 0.047989 0.047989 F\n0.694067 0.694063 0.694066 F\n0.828215 0.828211 0.828214 F\n",
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{
"id": "jvasp-106404",
"created_at": "2022-09-04T14:36:54.327028Z",
"updated_at": "2022-09-04T14:36:54.327057Z",
"structure_string": "Rb2 Li1 Nb1 F6\n1.0\n5.151796 -0.000000 2.974391\n1.717265 4.857160 2.974391\n-0.000000 -0.000000 5.948782\nRb Li Nb F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750000 0.749999 Rb\n0.500001 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Nb\n0.251300 0.251299 0.748700 F\n0.251300 0.748701 0.748700 F\n0.748702 0.748701 0.251298 F\n0.251300 0.748701 0.251299 F\n0.748702 0.251299 0.748700 F\n0.748702 0.251299 0.251299 F\n",
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