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{
"id": "jvasp-110472",
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{
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"structure_string": "Pt4 I8\n1.0\n0.000000 6.711074 0.050032\n8.701878 0.000000 0.000000\n0.000000 -1.510726 -6.777316\nPt I\n4 8\ndirect\n0.239024 0.626957 0.496829 Pt\n0.760975 0.126957 0.003172 Pt\n0.760975 0.373043 0.503172 Pt\n0.239024 0.873043 -0.003171 Pt\n0.463861 0.833210 0.733405 I\n0.536138 0.333210 0.766596 I\n0.536138 0.166791 0.266595 I\n0.463861 0.666791 0.233405 I\n0.984193 0.914481 0.229377 I\n0.015806 0.414481 0.270623 I\n0.015806 0.085519 0.770623 I\n0.984193 0.585519 0.729378 I\n",
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{
"id": "jvasp-21199",
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"structure_string": "Th1\n1.0\n3.166958 -0.000000 -1.706713\n-0.919770 3.030453 -1.706713\n-0.107047 -0.144359 3.593006\nTh\n1\ndirect\n0.000000 0.000000 0.000000 Th\n",
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"elements": [
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{
"id": "jvasp-65042",
"created_at": "2022-09-04T14:36:15.102622Z",
"updated_at": "2022-09-04T14:36:15.102652Z",
"structure_string": "Ca4 Sc1 Be1\n1.0\n0.000000 4.622274 4.622274\n4.622274 0.000000 4.622274\n4.622274 4.622274 0.000000\nCa Sc Be\n4 1 1\ndirect\n0.125756 0.624747 0.624747 Ca\n0.624747 0.624747 0.624747 Ca\n0.624747 0.125756 0.624747 Ca\n0.624747 0.624747 0.125756 Ca\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Be\n",
"nsites": 6,
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"elements": [
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"Be"
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"density": 1.8014983626514693,
"density_atomic": 0.03037765156817361,
"volume": 197.51362235934477,
"volume_molar": 19.82424726442429,
"formula_full": "Ca4 Sc1 Be1",
"formula_reduced": "Ca4ScBe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-14319",
"created_at": "2022-09-04T14:37:07.063238Z",
"updated_at": "2022-09-04T14:37:07.063260Z",
"structure_string": "P4 Br20\n1.0\n5.630596 0.000000 0.000000\n-0.000000 8.139671 0.000000\n0.000000 0.000000 17.237741\nP Br\n4 20\ndirect\n0.037017 0.750000 0.638223 P\n0.037017 0.250000 0.861777 P\n0.962984 0.250000 0.361777 P\n0.962984 0.750000 0.138223 P\n0.789046 0.250000 0.959942 Br\n0.789046 0.750000 0.540058 Br\n0.610653 0.750000 0.908820 Br\n0.610653 0.250000 0.591180 Br\n0.389347 0.250000 0.091180 Br\n0.389347 0.750000 0.408820 Br\n0.732666 0.469856 0.370080 Br\n0.732666 0.530144 0.129920 Br\n0.267335 0.969856 0.629920 Br\n0.267335 0.530144 0.629920 Br\n0.210954 0.250000 0.459942 Br\n0.267335 0.469856 0.870080 Br\n0.732666 0.030144 0.370080 Br\n0.732666 0.969856 0.129920 Br\n0.834675 0.750000 0.749007 Br\n0.834675 0.250000 0.750993 Br\n0.165326 0.250000 0.250993 Br\n0.165326 0.750000 0.249007 Br\n0.267335 0.030144 0.870080 Br\n0.210954 0.750000 0.040058 Br\n",
"nsites": 24,
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"elements": [
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"formula_full": "P4 Br20",
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{
"id": "jvasp-110471",
"created_at": "2022-09-04T14:38:38.287599Z",
"updated_at": "2022-09-04T14:38:38.287624Z",
"structure_string": "Sr1 Ac1 Cd2\n1.0\n4.945214 0.000000 2.855121\n1.648404 4.662393 2.855121\n-0.000000 0.000000 5.710242\nSr Ac Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.500000 0.500000 Ac\n0.749999 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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"elements": [
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"Cd"
],
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"density_atomic": 0.03038166069391849,
"volume": 131.6583724733876,
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"formula_reduced": "SrAcCd2",
"formula_anonymous": "ABC2",
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{
"id": "jvasp-9075",
"created_at": "2022-09-04T14:37:27.746306Z",
"updated_at": "2022-09-04T14:37:27.746336Z",
"structure_string": "Sr8 Si4\n1.0\n5.129226 0.000000 0.000000\n0.000000 8.051020 0.000000\n0.000000 0.000000 9.564604\nSr Si\n8 4\ndirect\n0.750001 0.980907 0.824131 Sr\n0.250000 0.019093 0.175869 Sr\n0.750001 0.480907 0.675869 Sr\n0.250000 0.519093 0.324131 Sr\n0.250000 0.652236 0.922065 Sr\n0.750001 0.347764 0.077935 Sr\n0.250000 0.152236 0.577935 Sr\n0.750001 0.847764 0.422065 Sr\n0.250000 0.252087 0.897583 Si\n0.750001 0.747913 0.102417 Si\n0.250000 0.752087 0.602417 Si\n0.750001 0.247913 0.397583 Si\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Si-Sr",
"density": 3.419252738465286,
"density_atomic": 0.030381660872103065,
"volume": 394.975115103684,
"volume_molar": 19.821631165429892,
"formula_full": "Sr8 Si4",
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"spacegroup": 62
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{
"id": "jvasp-106013",
"created_at": "2022-09-04T14:36:05.573471Z",
"updated_at": "2022-09-04T14:36:05.573501Z",
"structure_string": "Pr1 Ho1\n1.0\n3.623854 -0.000000 -0.000000\n-1.811926 3.138349 -0.000000\n-0.000000 0.000000 5.788034\nPr Ho\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333332 0.666667 0.500000 Ho\n",
"nsites": 2,
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"elements": [
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"density": 7.715027819035047,
"density_atomic": 0.03038274384936624,
"volume": 65.82683940317386,
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"formula_full": "Pr1 Ho1",
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{
"id": "jvasp-114557",
"created_at": "2022-09-04T14:38:41.929373Z",
"updated_at": "2022-09-04T14:38:41.929398Z",
"structure_string": "Ba1 Cl2\n1.0\n4.459284 -1.496984 -2.200625\n-1.359829 -4.958969 0.633999\n1.275871 1.750567 -4.703257\nBa Cl\n1 2\ndirect\n0.077504 -0.074692 0.836414 Ba\n0.328482 0.175401 0.335808 Cl\n0.826527 0.675207 0.336986 Cl\n",
"nsites": 3,
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"elements": [
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"density": 3.5021105467475233,
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"volume": 98.73447078261118,
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"formula_full": "Ba1 Cl2",
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"spacegroup": 225
},
{
"id": "jvasp-105474",
"created_at": "2022-09-04T14:36:59.233697Z",
"updated_at": "2022-09-04T14:36:59.233720Z",
"structure_string": "K2 Br1 Cl1\n1.0\n4.337586 0.000688 6.553259\n1.972849 3.862968 6.553259\n0.001125 0.000688 7.858744\nK Br Cl\n2 1 1\ndirect\n0.254184 0.254185 0.254184 K\n0.745816 0.745817 0.745815 K\n0.500000 0.500001 0.499999 Br\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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"Br",
"Cl"
],
"chemical_system": "Br-Cl-K",
"density": 2.4416998998294592,
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"formula_full": "K2 Br1 Cl1",
"formula_reduced": "K2BrCl",
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},
{
"id": "jvasp-81666",
"created_at": "2022-09-04T14:37:08.113580Z",
"updated_at": "2022-09-04T14:37:08.113611Z",
"structure_string": "K2 Rb1 As1\n1.0\n-12.842837 4.970175 0.721720\n-8.920637 1.700744 3.348579\n-7.277218 6.363235 0.493989\nK Rb As\n2 1 1\ndirect\n-0.242806 -0.004556 -0.004547 K\n0.242806 0.004556 0.004547 K\n0.500000 -0.000000 0.000000 Rb\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
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},
{
"id": "jvasp-32854",
"created_at": "2022-09-04T14:38:04.989770Z",
"updated_at": "2022-09-04T14:38:04.989796Z",
"structure_string": "Si4 Br16\n1.0\n6.665139 0.000000 0.000000\n0.000000 9.768025 -2.134905\n0.000000 0.056684 10.093287\nSi Br\n4 16\ndirect\n0.074943 0.748101 0.862606 Si\n0.425057 0.748102 0.362606 Si\n0.925057 0.251899 0.137395 Si\n0.574944 0.251898 0.637395 Si\n0.888535 0.191936 0.581341 Br\n0.918509 0.694601 0.037665 Br\n0.111466 0.808065 0.418660 Br\n0.581492 0.694601 0.537665 Br\n0.927767 0.430430 0.308926 Br\n0.918794 0.921624 0.802458 Br\n0.581206 0.921624 0.302458 Br\n0.572233 0.430430 0.808926 Br\n0.081206 0.078376 0.197543 Br\n0.081491 0.305399 0.962336 Br\n0.611466 0.191936 0.081341 Br\n0.072233 0.569570 0.691075 Br\n0.418509 0.305399 0.462336 Br\n0.418794 0.078376 0.697543 Br\n0.388534 0.808064 0.918660 Br\n0.427767 0.569570 0.191075 Br\n",
"nsites": 20,
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"elements": [
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"volume": 657.9324982335585,
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"formula_full": "Si4 Br16",
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}