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{
"id": "jvasp-65640",
"created_at": "2022-09-04T14:36:01.734489Z",
"updated_at": "2022-09-04T14:36:01.734523Z",
"structure_string": "Ba1 Ga2 Cl1\n1.0\n-2.121640 2.121640 6.595719\n2.121640 -2.121640 6.595719\n2.121640 2.121640 -6.595719\nBa Ga Cl\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Cl\n",
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{
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"structure_string": "Hf1 Mg7\n1.0\n6.400371 0.000000 0.000000\n-3.200185 5.542883 -0.000000\n-0.000000 0.000000 5.045035\nHf Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Hf\n0.170257 0.835128 0.250000 Mg\n0.664871 0.329742 0.250000 Mg\n0.664871 0.835128 0.250000 Mg\n0.329191 0.170809 0.750001 Mg\n0.329191 0.658382 0.750001 Mg\n0.841617 0.170809 0.750001 Mg\n0.833332 0.666667 0.750001 Mg\n",
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{
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"structure_string": "K2 Hg1 Pd1 F6\n1.0\n5.422412 -0.000000 3.130631\n1.807471 5.112299 3.130631\n-0.000000 -0.000000 6.261262\nK Hg Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n0.762738 0.237261 0.237261 F\n0.237261 0.237261 0.762738 F\n0.237261 0.762739 0.762738 F\n0.237261 0.762739 0.237261 F\n0.762738 0.237261 0.762738 F\n0.762738 0.762739 0.237261 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.057614177215803856,
"volume": 173.56839033808072,
"volume_molar": 10.452532781025463,
"formula_full": "K2 Hg1 Pd1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-18660",
"created_at": "2022-09-04T14:36:02.148192Z",
"updated_at": "2022-09-04T14:36:02.148220Z",
"structure_string": "Ce1 Hg2\n1.0\n2.535585 -4.391764 -0.000000\n2.535585 4.391764 -0.000000\n-0.000000 -0.000000 3.333850\nCe Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333334 0.666668 0.500000 Hg\n0.666668 0.333334 0.500000 Hg\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ce-Hg",
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"density_atomic": 0.0404043416761059,
"volume": 74.24944636021935,
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"formula_full": "Ce1 Hg2",
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"spacegroup": 191
},
{
"id": "jvasp-98570",
"created_at": "2022-09-04T14:36:01.468602Z",
"updated_at": "2022-09-04T14:36:01.468633Z",
"structure_string": "Sb4 Xe4 O4 F36\n1.0\n8.539581 -0.040166 -0.369741\n-2.599516 8.780000 -3.334725\n0.016140 -0.068660 10.055199\nSb Xe O F\n4 4 4 36\ndirect\n0.925504 0.747057 0.251630 Sb\n0.433577 0.775896 0.585864 Sb\n0.074496 0.252943 0.748370 Sb\n0.566422 0.224103 0.414136 Sb\n0.560832 0.228757 0.878765 Xe\n0.925846 0.795198 0.723374 Xe\n0.439167 0.771243 0.121234 Xe\n0.074153 0.204802 0.276625 Xe\n0.102766 0.884668 0.864669 O\n0.266480 0.786834 0.019821 O\n0.733519 0.213165 0.980178 O\n0.897233 0.115332 0.135330 O\n0.746781 0.139784 0.401565 F\n0.685879 0.427771 0.865870 F\n0.869166 0.531052 0.166841 F\n0.778942 0.650169 0.795025 F\n0.064407 0.228475 0.927369 F\n0.412841 0.748371 0.762665 F\n0.253218 0.860216 0.598435 F\n0.587158 0.251629 0.237335 F\n0.695050 0.741635 0.235200 F\n0.479098 0.368515 0.039770 F\n0.221057 0.349831 0.204975 F\n0.153740 0.770733 0.285201 F\n0.363252 0.281209 0.421688 F\n0.314120 0.572228 0.134130 F\n0.023442 0.028557 0.656121 F\n0.846259 0.229266 0.714798 F\n0.691247 0.427760 0.521946 F\n0.976558 0.971442 0.343879 F\n0.522735 0.185728 0.585654 F\n0.426385 0.013292 0.306793 F\n0.520901 0.631485 0.960230 F\n0.304949 0.258364 0.764800 F\n0.130833 0.468948 0.833159 F\n0.935592 0.771524 0.072630 F\n0.009887 0.615236 0.629051 F\n0.096510 0.260765 0.561441 F\n0.477264 0.814271 0.414345 F\n0.806992 0.939145 0.839807 F\n0.193007 0.060854 0.160192 F\n0.606089 0.932995 0.078882 F\n0.636748 0.718790 0.578312 F\n0.308752 0.572240 0.478053 F\n-0.009887 0.384764 0.370949 F\n0.393910 0.067005 0.921118 F\n0.903490 0.739235 0.438558 F\n0.573614 0.986708 0.693207 F\n",
"nsites": 48,
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"formula_full": "Sb4 Xe4 O4 F36",
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{
"id": "jvasp-66230",
"created_at": "2022-09-04T14:36:11.680273Z",
"updated_at": "2022-09-04T14:36:11.680302Z",
"structure_string": "Ba1 Mg1 Zn1\n1.0\n0.000000 3.908846 3.908846\n3.908846 0.000000 3.908846\n3.908846 3.908846 0.000000\nBa Mg Zn\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500001 Zn\n",
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],
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"density_atomic": 0.02511571680687279,
"volume": 119.44711843458376,
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"formula_full": "Ba1 Mg1 Zn1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-69091",
"created_at": "2022-09-04T14:36:01.702753Z",
"updated_at": "2022-09-04T14:36:01.702774Z",
"structure_string": "Ba2 Cd1 Bi1\n1.0\n-0.000000 4.260169 4.260169\n4.260169 0.000000 4.260169\n4.260169 4.260169 0.000000\nBa Cd Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.400559792387331,
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"volume": 154.63595439642887,
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"formula_full": "Ba2 Cd1 Bi1",
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},
{
"id": "jvasp-3774",
"created_at": "2022-09-04T14:35:54.951306Z",
"updated_at": "2022-09-04T14:35:54.951339Z",
"structure_string": "K2 Mg1 Cl4\n1.0\n4.704148 0.000000 -1.421800\n-0.429730 4.684479 -1.421800\n0.012473 0.013669 8.534207\nK Mg Cl\n2 1 4\ndirect\n0.642120 0.642120 0.284239 K\n0.357880 0.357880 0.715761 K\n0.000000 0.000000 0.000000 Mg\n0.838754 0.838755 0.677510 Cl\n0.161246 0.161246 0.322491 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 -0.000000 0.000000 Cl\n",
"nsites": 7,
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"volume": 188.2467532248062,
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-91957",
"created_at": "2022-09-04T14:36:06.757297Z",
"updated_at": "2022-09-04T14:36:06.757331Z",
"structure_string": "Mg6 Sn1 B1\n1.0\n6.901114 -0.548733 0.000000\n-3.925774 5.702175 0.000000\n0.000000 0.000000 4.601954\nMg Sn B\n6 1 1\ndirect\n0.170711 0.874088 0.250000 Mg\n0.625911 0.329289 0.250000 Mg\n0.678503 0.821496 0.250000 Mg\n0.319733 0.685645 0.749999 Mg\n0.814355 0.180267 0.749999 Mg\n0.825196 0.674803 0.749999 Mg\n0.147174 0.352826 0.250000 Sn\n0.418418 0.081582 0.749999 B\n",
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},
{
"id": "jvasp-93292",
"created_at": "2022-09-04T14:36:01.366635Z",
"updated_at": "2022-09-04T14:36:01.366650Z",
"structure_string": "Mg5 Hg1\n1.0\n-4.699214 2.713091 0.000000\n0.000000 -5.426184 0.000000\n-1.566406 2.713091 5.135169\nMg Hg\n5 1\ndirect\n0.996443 -0.000000 -0.000000 Mg\n0.670221 0.336889 -0.000000 Mg\n0.333332 0.663113 -0.000000 Mg\n0.500662 0.832669 0.498015 Mg\n0.166004 0.167327 0.501984 Mg\n0.833333 0.499998 0.499998 Hg\n",
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},
{
"id": "jvasp-65773",
"created_at": "2022-09-04T14:36:06.783416Z",
"updated_at": "2022-09-04T14:36:06.783430Z",
"structure_string": "Ba1 Ga2 Br1\n1.0\n4.234083 0.000000 -0.000000\n-0.000000 4.234083 0.000000\n-0.000000 -0.000000 6.818378\nBa Ga Br\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.686117 Ga\n0.000000 0.000000 0.313883 Ga\n0.500000 0.500000 0.500000 Br\n",
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{
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"structure_string": "Rb3 Sn1\n1.0\n0.000000 4.545563 4.545563\n4.545563 -0.000000 4.545563\n4.545563 4.545563 0.000000\nRb Sn\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.749999 0.749999 0.749999 Sn\n",
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}
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}