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{
"id": "jvasp-88650",
"created_at": "2022-09-04T14:35:47.240450Z",
"updated_at": "2022-09-04T14:35:47.240481Z",
"structure_string": "Hg12 Cl16 O4\n1.0\n9.316908 -0.000000 -0.000000\n0.000000 9.316908 -0.000000\n0.000000 -0.000000 9.316908\nHg Cl O\n12 16 4\ndirect\n0.229864 0.176338 0.515717 Hg\n0.176338 0.515717 0.229864 Hg\n0.323662 0.484283 0.729864 Hg\n0.015717 0.270136 0.823662 Hg\n0.823662 0.015717 0.270136 Hg\n0.984283 0.770136 0.676338 Hg\n0.484283 0.729864 0.323662 Hg\n0.676338 0.984283 0.770136 Hg\n0.729864 0.323662 0.484283 Hg\n0.770136 0.676338 0.984283 Hg\n0.270136 0.823662 0.015717 Hg\n0.515717 0.229864 0.176338 Hg\n0.479028 0.666968 0.804032 Cl\n0.020972 0.333032 0.304032 Cl\n0.333032 0.304032 0.020972 Cl\n0.304032 0.020972 0.333032 Cl\n0.927755 0.072245 0.572245 Cl\n0.427755 0.427755 0.427755 Cl\n0.572245 0.927755 0.072245 Cl\n0.833032 0.195968 0.979029 Cl\n0.979029 0.833032 0.195968 Cl\n0.166968 0.695969 0.520972 Cl\n0.666968 0.804032 0.479028 Cl\n0.520972 0.166968 0.695969 Cl\n0.804032 0.479028 0.666968 Cl\n0.695969 0.520972 0.166968 Cl\n0.195968 0.979029 0.833032 Cl\n0.072245 0.572245 0.927755 Cl\n0.674257 0.174257 0.325743 O\n0.325743 0.674257 0.174257 O\n0.174257 0.325743 0.674257 O\n0.825744 0.825744 0.825744 O\n",
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{
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"structure_string": "Zn2 F4\n1.0\n4.745809 0.000000 0.000000\n0.000000 4.745809 0.000000\n0.000000 0.000000 3.179803\nZn F\n2 4\ndirect\n0.500000 0.500000 0.499999 Zn\n0.000000 0.000000 0.000000 Zn\n0.696844 0.696844 0.000000 F\n0.196843 0.803157 0.499999 F\n0.303157 0.303157 0.000000 F\n0.803157 0.196843 0.499999 F\n",
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{
"id": "jvasp-86339",
"created_at": "2022-09-04T14:35:42.641972Z",
"updated_at": "2022-09-04T14:35:42.642005Z",
"structure_string": "Cu2 F4\n1.0\n3.168685 0.000000 -0.198165\n0.000000 4.648287 0.000000\n0.247362 0.000000 4.644536\nCu F\n2 4\ndirect\n0.500000 0.500000 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n0.499079 0.802060 0.198229 F\n0.000921 0.302060 0.301772 F\n0.999079 0.697940 0.698230 F\n0.500922 0.197940 0.801773 F\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.08741637698239661,
"volume": 68.6370244011399,
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"spacegroup": 136
},
{
"id": "jvasp-100522",
"created_at": "2022-09-04T14:36:31.254187Z",
"updated_at": "2022-09-04T14:36:31.254219Z",
"structure_string": "Er3 Mg3 In3\n1.0\n7.447301 0.000000 -0.000000\n-3.723651 6.449551 0.000000\n-0.000000 0.000000 4.621467\nEr Mg In\n3 3 3\ndirect\n0.565627 -0.000000 0.000000 Er\n0.000000 0.565627 0.000000 Er\n0.434373 0.434373 0.000000 Er\n0.242377 -0.000000 0.500000 Mg\n0.000000 0.242377 0.500000 Mg\n0.757623 0.757623 0.500000 Mg\n0.333333 0.666667 0.500000 In\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n",
"nsites": 9,
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"elements": [
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"density": 6.875833541670471,
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"volume": 221.9771365404982,
"volume_molar": 14.853084019429106,
"formula_full": "Er3 Mg3 In3",
"formula_reduced": "ErMgIn",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-65733",
"created_at": "2022-09-04T14:35:42.647082Z",
"updated_at": "2022-09-04T14:35:42.647109Z",
"structure_string": "Ba1 Ca1 Mg2\n1.0\n5.919570 -0.000000 -0.000000\n0.000000 5.919570 0.000000\n-0.000000 0.000000 4.043095\nBa Ca Mg\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Ba\n0.000000 0.000000 0.499999 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n",
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{
"id": "jvasp-14712",
"created_at": "2022-09-04T14:35:48.712553Z",
"updated_at": "2022-09-04T14:35:48.712573Z",
"structure_string": "Pr1 Mg3\n1.0\n4.533433 0.000000 2.617379\n1.511144 4.274162 2.617379\n0.000000 0.000000 5.234758\nPr Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.499999 0.500000 0.500001 Mg\n0.250000 0.250000 0.250000 Mg\n0.749999 0.750000 0.750001 Mg\n",
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{
"id": "jvasp-93105",
"created_at": "2022-09-04T14:36:11.056365Z",
"updated_at": "2022-09-04T14:36:11.056377Z",
"structure_string": "Ce1 Mg6 Sb1\n1.0\n6.766315 0.274301 0.000000\n-3.145606 5.448349 0.000000\n0.000000 0.000000 5.242465\nCe Mg Sb\n1 6 1\ndirect\n0.144305 0.322152 0.250000 Ce\n0.651847 0.325587 0.250000 Mg\n0.651847 0.826260 0.250000 Mg\n0.360009 0.185855 0.750001 Mg\n0.360008 0.674155 0.750001 Mg\n0.816571 0.158287 0.750001 Mg\n0.853873 0.676937 0.750001 Mg\n0.161536 0.830769 0.250000 Sb\n",
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"formula_full": "Ce1 Mg6 Sb1",
"formula_reduced": "CeMg6Sb",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-63938",
"created_at": "2022-09-04T14:36:06.429775Z",
"updated_at": "2022-09-04T14:36:06.429804Z",
"structure_string": "Ba1 Na1 Br1\n1.0\n0.000000 4.090724 4.090724\n4.090724 -0.000000 4.090724\n4.090724 4.090724 -0.000000\nBa Na Br\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Br\n",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-91188",
"created_at": "2022-09-04T14:35:51.350329Z",
"updated_at": "2022-09-04T14:35:51.350349Z",
"structure_string": "Ba2 Hg1 Bi1\n1.0\n-13.824297 4.969749 0.134269\n-9.771811 1.676278 3.089803\n-8.041537 6.570574 0.093328\nBa Hg Bi\n2 1 1\ndirect\n0.749468 0.000401 0.000403 Ba\n0.250528 -0.000397 -0.000399 Ba\n0.000010 -0.000008 -0.000008 Hg\n0.499994 0.000005 0.000005 Bi\n",
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},
{
"id": "jvasp-90637",
"created_at": "2022-09-04T14:35:42.923581Z",
"updated_at": "2022-09-04T14:35:42.923603Z",
"structure_string": "Y1 Mg6 Cu1\n1.0\n6.679825 -0.284874 0.000000\n-3.586621 5.642461 0.000000\n0.000000 0.000000 4.874415\nY Mg Cu\n1 6 1\ndirect\n0.195920 0.304080 0.250000 Y\n0.176335 0.823520 0.250000 Mg\n0.676480 0.323666 0.250000 Mg\n0.655033 0.844967 0.250000 Mg\n0.314115 0.682615 0.749999 Mg\n0.817385 0.185886 0.749999 Mg\n0.810465 0.689536 0.749999 Mg\n0.354265 0.145735 0.749999 Cu\n",
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{
"id": "jvasp-14661",
"created_at": "2022-09-04T14:35:48.351503Z",
"updated_at": "2022-09-04T14:35:48.351523Z",
"structure_string": "Ba1 Ga4\n1.0\n4.322387 -0.000000 -1.686109\n-0.657730 4.272051 -1.686109\n-0.035882 -0.041829 6.291350\nBa Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.622201 0.622201 0.244402 Ga\n0.750001 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.377799 0.377799 0.755598 Ga\n",
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},
{
"id": "jvasp-102460",
"created_at": "2022-09-04T14:36:50.569945Z",
"updated_at": "2022-09-04T14:36:50.569966Z",
"structure_string": "Ca2 Tl1 Zn1\n1.0\n4.599246 -0.000000 2.655376\n1.533082 4.336211 2.655376\n-0.000000 -0.000000 5.310752\nCa Tl Zn\n2 1 1\ndirect\n0.750000 0.750000 0.750001 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500001 Tl\n0.000000 0.000000 0.000000 Zn\n",
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