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{
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{
"id": "jvasp-107107",
"created_at": "2022-09-04T14:36:59.216320Z",
"updated_at": "2022-09-04T14:36:59.216339Z",
"structure_string": "K2 Li1 Sb1 Cl6\n1.0\n6.291674 -0.000000 3.632500\n2.097225 5.931847 3.632500\n-0.000000 -0.000000 7.264999\nK Li Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.743191 0.256809 0.256809 Cl\n0.256808 0.256809 0.743192 Cl\n0.256808 0.743192 0.743192 Cl\n0.256808 0.743192 0.256809 Cl\n0.743191 0.256809 0.743192 Cl\n0.743190 0.743192 0.256809 Cl\n",
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{
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"updated_at": "2022-09-04T14:36:59.209407Z",
"structure_string": "Tb2 Ga2 I2\n1.0\n-2.094277 -3.627394 -0.000000\n-2.094277 3.627394 0.000000\n-0.000000 0.000000 -11.453060\nTb Ga I\n2 2 2\ndirect\n0.000000 0.000000 0.824014 Tb\n0.000000 0.000000 0.175986 Tb\n0.666668 0.333334 0.968645 Ga\n0.333334 0.666668 0.031355 Ga\n0.666668 0.333334 0.350869 I\n0.333334 0.666668 0.649131 I\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-13003",
"created_at": "2022-09-04T14:36:59.174874Z",
"updated_at": "2022-09-04T14:36:59.174896Z",
"structure_string": "In4 Te4 Br4\n1.0\n0.000000 7.359307 0.166094\n7.652814 0.000000 0.000000\n0.000000 -3.851957 -7.598106\nIn Te Br\n4 4 4\ndirect\n0.977251 0.700797 0.117005 In\n0.022749 0.200797 0.382996 In\n0.022749 0.299203 0.882996 In\n0.977251 0.799203 0.617005 In\n0.225183 0.869622 0.444199 Te\n0.774818 0.369623 0.055802 Te\n0.774817 0.130377 0.555802 Te\n0.225183 0.630377 0.944199 Te\n0.678562 0.903687 0.912473 Br\n0.321439 0.403687 0.587529 Br\n0.321439 0.096313 0.087528 Br\n0.678562 0.596313 0.412472 Br\n",
"nsites": 12,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-In-Te",
"density": 5.060965238156297,
"density_atomic": 0.028367140675637996,
"volume": 423.0246586081102,
"volume_molar": 21.229283659074877,
"formula_full": "In4 Te4 Br4",
"formula_reduced": "InTeBr",
"formula_anonymous": "ABC",
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"spacegroup": 14
},
{
"id": "jvasp-100958",
"created_at": "2022-09-04T14:36:40.665648Z",
"updated_at": "2022-09-04T14:36:40.665676Z",
"structure_string": "Ca1 Ac1 Tl2\n1.0\n4.910937 -0.000000 2.835331\n1.636979 4.630076 2.835331\n-0.000000 -0.000000 5.670662\nCa Ac Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.499999 Ac\n0.750000 0.750001 0.749999 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
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"elements": [
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"Tl"
],
"chemical_system": "Ac-Ca-Tl",
"density": 8.703815993802339,
"density_atomic": 0.031022282389727276,
"volume": 128.93957800231232,
"volume_molar": 19.412307206623108,
"formula_full": "Ca1 Ac1 Tl2",
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"spacegroup": 225
},
{
"id": "jvasp-102366",
"created_at": "2022-09-04T14:36:59.089120Z",
"updated_at": "2022-09-04T14:36:59.089146Z",
"structure_string": "K3 Pr1 Cl6\n1.0\n6.900229 -0.000000 3.983849\n2.300076 6.505599 3.983849\n-0.000000 -0.000000 7.967699\nK Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.757778 0.242222 0.242222 Cl\n0.242222 0.242222 0.757778 Cl\n0.242222 0.757778 0.757778 Cl\n0.242222 0.757778 0.242222 Cl\n0.757778 0.242222 0.757778 Cl\n0.757778 0.757778 0.242222 Cl\n",
"nsites": 10,
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"elements": [
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"Pr",
"Cl"
],
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"density": 2.186316471082788,
"density_atomic": 0.027958655742071594,
"volume": 357.670987198151,
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"formula_full": "K3 Pr1 Cl6",
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"spacegroup": 225
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{
"id": "jvasp-100704",
"created_at": "2022-09-04T14:36:40.453503Z",
"updated_at": "2022-09-04T14:36:40.453524Z",
"structure_string": "Ac1 Cd1 Au2\n1.0\n4.526871 -0.000000 2.613590\n1.508957 4.267975 2.613590\n-0.000000 -0.000000 5.227180\nAc Cd Au\n1 1 2\ndirect\n0.500000 0.499999 0.500000 Ac\n0.000000 0.000000 0.000000 Cd\n0.750001 0.749999 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.03960705488884832,
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"formula_full": "Ac1 Cd1 Au2",
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{
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"created_at": "2022-09-04T14:36:58.998667Z",
"updated_at": "2022-09-04T14:36:58.998692Z",
"structure_string": "K2 Pd1 F6\n1.0\n2.870988 -4.972696 0.000000\n2.870988 4.972696 0.000000\n0.000000 0.000000 4.616396\nK Pd F\n2 1 6\ndirect\n0.333333 0.666668 0.717162 K\n0.666668 0.333333 0.282838 K\n0.000000 0.000000 0.000000 Pd\n0.836067 0.672134 0.771858 F\n0.327867 0.163934 0.771858 F\n0.836067 0.163934 0.771858 F\n0.163934 0.327867 0.228143 F\n0.672134 0.836067 0.228143 F\n0.163934 0.836067 0.228143 F\n",
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"F"
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"density": 3.761774609304459,
"density_atomic": 0.06827884570775272,
"volume": 131.8124216469889,
"volume_molar": 8.819921745273758,
"formula_full": "K2 Pd1 F6",
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"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-18720",
"created_at": "2022-09-04T14:36:59.318150Z",
"updated_at": "2022-09-04T14:36:59.318181Z",
"structure_string": "Y2 Hg6\n1.0\n3.315611 -5.742806 -0.000000\n3.315611 5.742806 -0.000000\n0.000000 -0.000000 4.995906\nY Hg\n2 6\ndirect\n0.666667 0.333333 0.750001 Y\n0.333333 0.666667 0.250000 Y\n0.666811 0.833406 0.750001 Hg\n0.333189 0.166594 0.250000 Hg\n0.833406 0.166594 0.250000 Hg\n0.166594 0.333189 0.750001 Hg\n0.166594 0.833406 0.750001 Hg\n0.833406 0.666811 0.250000 Hg\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.04204922692676205,
"volume": 190.2532004674843,
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"formula_full": "Y2 Hg6",
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},
{
"id": "jvasp-102054",
"created_at": "2022-09-04T14:36:59.215843Z",
"updated_at": "2022-09-04T14:36:59.215862Z",
"structure_string": "Rb3 Ga1 Br6\n1.0\n6.967025 0.000000 4.022414\n2.322341 6.568575 4.022414\n-0.000000 -0.000000 8.044828\nRb Ga Br\n3 1 6\ndirect\n0.750001 0.749999 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.776274 0.223727 0.223726 Br\n0.223727 0.223727 0.776273 Br\n0.223727 0.776272 0.776273 Br\n0.223727 0.776272 0.223727 Br\n0.776274 0.223727 0.776272 Br\n0.776274 0.776272 0.223726 Br\n",
"nsites": 10,
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"elements": [
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"volume": 368.15889278645875,
"volume_molar": 22.171046744058035,
"formula_full": "Rb3 Ga1 Br6",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-102866",
"created_at": "2022-09-04T14:36:40.493630Z",
"updated_at": "2022-09-04T14:36:40.493650Z",
"structure_string": "Na3 Al1 Cl6\n1.0\n6.060918 0.000000 3.499272\n2.020306 5.714288 3.499272\n0.000000 0.000000 6.998544\nNa Al Cl\n3 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Al\n0.765706 0.234295 0.234294 Cl\n0.234295 0.234295 0.765705 Cl\n0.234295 0.765706 0.765704 Cl\n0.234295 0.765706 0.234294 Cl\n0.765706 0.234295 0.765704 Cl\n0.765706 0.765706 0.234293 Cl\n",
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],
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"volume": 242.38639011675724,
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},
{
"id": "jvasp-101264",
"created_at": "2022-09-04T14:36:40.495912Z",
"updated_at": "2022-09-04T14:36:40.495925Z",
"structure_string": "K4 Sb2 Au2\n1.0\n6.516438 0.012822 0.000000\n-1.808809 6.260378 0.000000\n-0.000000 -0.000000 6.549123\nK Sb Au\n4 2 2\ndirect\n0.840586 0.496938 0.750000 K\n0.503062 0.159414 0.250000 K\n0.496938 0.840586 0.750000 K\n0.159414 0.503062 0.250000 K\n0.726688 0.726688 0.250000 Sb\n0.273312 0.273312 0.750000 Sb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 8,
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"density": 4.93111057962192,
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"formula_full": "K4 Sb2 Au2",
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{
"id": "jvasp-101172",
"created_at": "2022-09-04T14:36:58.969920Z",
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"structure_string": "La1 Y1 Mg6\n1.0\n4.975208 -0.004626 7.534909\n2.259745 4.432412 7.534909\n-0.007559 -0.004626 9.029258\nLa Y Mg\n1 1 6\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.499999 0.500001 Y\n0.622428 0.622427 0.622429 Mg\n0.127244 0.127244 0.127245 Mg\n0.872756 0.872754 0.872757 Mg\n0.377572 0.377571 0.377573 Mg\n0.249045 0.249045 0.249046 Mg\n0.750955 0.750953 0.750956 Mg\n",
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}