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{
"id": "jvasp-114754",
"created_at": "2022-09-04T14:38:43.130686Z",
"updated_at": "2022-09-04T14:38:43.130714Z",
"structure_string": "Rb2 Ag1 Te1\n1.0\n4.649138 -3.264401 -0.735877\n4.649138 3.264401 -0.735877\n-3.737637 0.000000 5.353419\nRb Ag Te\n2 1 1\ndirect\n0.249995 0.249995 0.750024 Rb\n0.750005 0.750005 0.249975 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "jvasp-110609",
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"updated_at": "2022-09-04T14:38:38.894641Z",
"structure_string": "Ca2 Zn3 Ag1\n1.0\n4.481469 0.038442 3.624106\n2.094267 3.962208 3.624106\n0.005712 0.003475 7.318939\nCa Zn Ag\n2 3 1\ndirect\n0.547721 0.547720 0.699482 Ca\n0.452684 0.452683 0.297086 Ca\n0.828344 0.828342 0.732490 Zn\n0.842590 0.842590 0.099783 Zn\n0.166841 0.166839 0.886593 Zn\n0.161825 0.161824 0.284571 Ag\n",
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{
"id": "jvasp-116525",
"created_at": "2022-09-04T14:38:43.515976Z",
"updated_at": "2022-09-04T14:38:43.516004Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n8.180117 -0.085363 0.000000\n-6.977048 4.271114 0.000000\n-0.000000 -0.000000 10.107012\nK Hg Br O\n2 2 6 2\ndirect\n0.758758 0.241243 0.329572 K\n0.241242 0.758757 0.829571 K\n-0.000010 0.000010 0.579827 Hg\n0.000010 -0.000010 0.079827 Hg\n0.844917 0.155084 0.632369 Br\n0.155083 0.844915 0.132369 Br\n0.845001 0.155000 0.026794 Br\n0.154999 0.845000 0.526794 Br\n0.539450 0.460550 0.829571 Br\n0.460550 0.539450 0.329571 Br\n0.346808 0.653192 0.329566 O\n0.653192 0.346808 0.829565 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Br-Hg-K-O",
"density": 4.7400016617779155,
"density_atomic": 0.03457203210222983,
"volume": 347.10137849334063,
"volume_molar": 17.419111327307782,
"formula_full": "K2 Hg2 Br6 O2",
"formula_reduced": "KHgBr3O",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-114812",
"created_at": "2022-09-04T14:38:43.327054Z",
"updated_at": "2022-09-04T14:38:43.327072Z",
"structure_string": "Rb3 S1 Cl1\n1.0\n6.200016 0.000000 0.000000\n0.000000 6.200016 0.000000\n-0.000000 -0.000000 6.200016\nRb S Cl\n3 1 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 5,
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"elements": [
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],
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"density": 2.2568895596193252,
"density_atomic": 0.020979328029112704,
"volume": 238.32984512476156,
"volume_molar": 28.705117493006277,
"formula_full": "Rb3 S1 Cl1",
"formula_reduced": "Rb3SCl",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-110709",
"created_at": "2022-09-04T14:38:36.792324Z",
"updated_at": "2022-09-04T14:38:36.792339Z",
"structure_string": "Na3 Pd1 F6\n1.0\n5.098085 -0.000000 2.943381\n1.699362 4.806521 2.943381\n-0.000000 -0.000000 5.886762\nNa Pd F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750000 0.749999 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pd\n0.242868 0.242868 0.757132 F\n0.242868 0.757132 0.757132 F\n0.757133 0.757132 0.242867 F\n0.242868 0.757132 0.242868 F\n0.757133 0.242868 0.757132 F\n0.757133 0.242868 0.242867 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.3312160943816975,
"density_atomic": 0.0693243180318009,
"volume": 144.24952576400008,
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"formula_full": "Na3 Pd1 F6",
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"spacegroup": 225
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{
"id": "jvasp-118784",
"created_at": "2022-09-04T14:38:47.524917Z",
"updated_at": "2022-09-04T14:38:47.524946Z",
"structure_string": "Na1 F1\n1.0\n3.211723 0.193279 -0.554165\n-1.286047 -2.766264 1.160216\n-0.605145 0.900462 -3.079859\nNa F\n1 1\ndirect\n0.941143 0.156150 0.098428 Na\n0.441133 0.156179 0.598444 F\n",
"nsites": 2,
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"elements": [
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"volume": 24.67570317325259,
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"formula_full": "Na1 F1",
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"spacegroup": 225
},
{
"id": "jvasp-110477",
"created_at": "2022-09-04T14:38:38.962322Z",
"updated_at": "2022-09-04T14:38:38.962337Z",
"structure_string": "Tl3 Cl1\n1.0\n4.936005 -0.000000 -0.000000\n0.000000 4.936005 -0.000000\n0.000000 0.000000 4.936005\nTl Cl\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.955734513682643,
"density_atomic": 0.033260840412045654,
"volume": 120.2615433178102,
"volume_molar": 18.10579854686726,
"formula_full": "Tl3 Cl1",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-12544",
"created_at": "2022-09-04T14:38:35.723428Z",
"updated_at": "2022-09-04T14:38:35.723447Z",
"structure_string": "K2 Br2 F8\n1.0\n5.540860 -0.000000 -2.691991\n-1.307886 5.384289 -2.691991\n0.015022 0.019108 7.079225\nK Br F\n2 2 8\ndirect\n0.250000 0.250000 0.500000 K\n0.749999 0.750000 0.500000 K\n-0.000000 0.500000 -0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.965160 0.465160 0.246044 F\n0.719116 0.219116 0.753956 F\n0.034839 0.534840 0.753956 F\n0.219116 0.034840 0.753956 F\n0.280883 0.780884 0.246044 F\n0.465160 0.280884 0.246044 F\n0.780883 0.965161 0.246044 F\n0.534839 0.719116 0.753956 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.058037200884255,
"density_atomic": 0.05666558918584329,
"volume": 211.76873253085225,
"volume_molar": 10.627509298896529,
"formula_full": "K2 Br2 F8",
"formula_reduced": "KBrF4",
"formula_anonymous": "ABC4",
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"spacegroup": 140
},
{
"id": "jvasp-110380",
"created_at": "2022-09-04T14:38:38.497618Z",
"updated_at": "2022-09-04T14:38:38.497638Z",
"structure_string": "Rb2 Y1 In1 I6\n1.0\n7.661699 -0.000000 4.423484\n2.553900 7.223519 4.423484\n-0.000000 0.000000 8.846968\nRb Y In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.760503 0.239497 0.239497 I\n0.239497 0.239497 0.760503 I\n0.239497 0.760503 0.760502 I\n0.239497 0.760503 0.239497 I\n0.760503 0.239497 0.760502 I\n0.760503 0.760503 0.239497 I\n",
"nsites": 10,
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"In",
"I"
],
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"density": 3.8529382321314367,
"density_atomic": 0.020423569049469723,
"volume": 489.63038613760995,
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"formula_full": "Rb2 Y1 In1 I6",
"formula_reduced": "Rb2YInI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-110372",
"created_at": "2022-09-04T14:38:38.924294Z",
"updated_at": "2022-09-04T14:38:38.924310Z",
"structure_string": "Na3 Rh1 F6\n1.0\n5.052274 -0.000000 2.916932\n1.684091 4.763329 2.916932\n-0.000000 -0.000000 5.833862\nNa Rh F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750000 0.750000 Na\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Rh\n0.239979 0.239979 0.760021 F\n0.239979 0.760021 0.760020 F\n0.760020 0.760021 0.239979 F\n0.239979 0.760021 0.239979 F\n0.760020 0.239979 0.760021 F\n0.760020 0.239979 0.239979 F\n",
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"density": 3.381090548565512,
"density_atomic": 0.07122728225337635,
"volume": 140.39564172092184,
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"formula_full": "Na3 Rh1 F6",
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"formula_anonymous": "AB3C6",
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},
{
"id": "jvasp-110836",
"created_at": "2022-09-04T14:38:38.915689Z",
"updated_at": "2022-09-04T14:38:38.915734Z",
"structure_string": "Nd2 Zn1 Hg1\n1.0\n4.600537 -0.000000 2.656121\n1.533512 4.337428 2.656121\n-0.000000 -0.000000 5.312243\nNd Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.749999 Nd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.499999 Hg\n",
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},
{
"id": "jvasp-110353",
"created_at": "2022-09-04T14:38:38.503813Z",
"updated_at": "2022-09-04T14:38:38.503845Z",
"structure_string": "K2 Sb1 Au1 Cl6\n1.0\n6.485572 -0.000000 3.744447\n2.161858 6.114656 3.744447\n0.000000 0.000000 7.488894\nK Sb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.749928 0.250072 0.250072 Cl\n0.250072 0.250072 0.749928 Cl\n0.250072 0.749929 0.749928 Cl\n0.250072 0.749929 0.250072 Cl\n0.749928 0.250072 0.749928 Cl\n0.749928 0.749929 0.250072 Cl\n",
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}
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}