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{
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{
"id": "jvasp-3270",
"created_at": "2022-09-04T14:36:11.047908Z",
"updated_at": "2022-09-04T14:36:11.047930Z",
"structure_string": "K6 Sb2\n1.0\n3.018283 -5.227819 0.000000\n3.018283 5.227819 0.000000\n0.000000 0.000000 10.698348\nK Sb\n6 2\ndirect\n0.333332 0.666667 0.917686 K\n0.666667 0.333332 0.417686 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.333332 0.666667 0.582314 K\n0.666667 0.333332 0.082314 K\n0.666667 0.333332 0.750000 Sb\n0.333332 0.666667 0.250000 Sb\n",
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{
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"structure_string": "Ba2 Cd2 As2 F2\n1.0\n4.452586 0.000000 0.000000\n-0.000000 4.452586 -0.000000\n0.000000 0.000000 9.555973\nBa Cd As F\n2 2 2 2\ndirect\n0.750001 0.750001 0.844770 Ba\n0.250000 0.250000 0.155230 Ba\n0.250000 0.750001 0.500000 Cd\n0.750001 0.250000 0.500000 Cd\n0.750001 0.750001 0.320122 As\n0.250000 0.250000 0.679878 As\n0.250000 0.750001 0.000000 F\n0.750001 0.250000 0.000000 F\n",
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{
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"updated_at": "2022-09-04T14:36:43.507143Z",
"structure_string": "K1 Rb2 Tb1 Cl6\n1.0\n6.776136 -0.000000 3.912204\n2.258712 6.388602 3.912204\n-0.000000 -0.000000 7.824408\nTb K Rb Cl\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.762549 0.237452 0.237451 Cl\n0.237452 0.237452 0.762548 Cl\n0.237452 0.762548 0.762548 Cl\n0.237452 0.762548 0.237452 Cl\n0.762549 0.237452 0.762548 Cl\n0.762548 0.762548 0.237451 Cl\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.02952300530473582,
"volume": 338.71890401333525,
"volume_molar": 20.398129180412337,
"formula_full": "K1 Rb2 Tb1 Cl6",
"formula_reduced": "KRb2TbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-102259",
"created_at": "2022-09-04T14:36:43.467121Z",
"updated_at": "2022-09-04T14:36:43.467146Z",
"structure_string": "K2 Ag1 Ru1 F6\n1.0\n5.319744 -0.000000 3.071356\n1.773248 5.015503 3.071356\n-0.000000 -0.000000 6.142712\nK Ag Ru F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 Ru\n0.231759 0.231759 0.768241 F\n0.231760 0.768240 0.768241 F\n0.768240 0.768240 0.231761 F\n0.231760 0.768240 0.231760 F\n0.768240 0.231759 0.768241 F\n0.768240 0.231759 0.231760 F\n",
"nsites": 10,
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"elements": [
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"Ru",
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"density": 4.064093425730381,
"density_atomic": 0.061014719365709846,
"volume": 163.8948782188447,
"volume_molar": 9.869980264769408,
"formula_full": "K2 Ag1 Ru1 F6",
"formula_reduced": "K2AgRuF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-79107",
"created_at": "2022-09-04T14:36:43.433499Z",
"updated_at": "2022-09-04T14:36:43.433516Z",
"structure_string": "Tm1 Lu1 Zn2\n1.0\n0.000029 3.484649 3.484682\n3.484805 0.000017 3.484694\n3.484815 3.484670 0.000008\nTm Lu Zn\n1 1 2\ndirect\n0.749999 0.749998 0.749999 Tm\n0.249993 0.250016 0.249997 Lu\n0.500001 0.499995 0.500005 Zn\n0.000005 0.999993 0.000006 Zn\n",
"nsites": 4,
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"elements": [
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],
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"volume": 84.631099416955,
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{
"id": "jvasp-65705",
"created_at": "2022-09-04T14:36:13.712589Z",
"updated_at": "2022-09-04T14:36:13.712610Z",
"structure_string": "Ba1 Y1 Hg2\n1.0\n4.227155 0.000000 0.000000\n0.000000 4.227155 0.000000\n-0.000000 0.000000 7.455483\nBa Y Hg\n1 1 2\ndirect\n0.500001 0.500001 0.795453 Ba\n0.000000 0.000000 0.407125 Y\n0.000000 0.000000 0.009122 Hg\n0.500001 0.500001 0.288300 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 7.820425389612304,
"density_atomic": 0.030025335002685023,
"volume": 133.2208283318837,
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"formula_full": "Ba1 Y1 Hg2",
"formula_reduced": "BaYHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
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{
"id": "jvasp-22613",
"created_at": "2022-09-04T14:36:40.306425Z",
"updated_at": "2022-09-04T14:36:40.306444Z",
"structure_string": "Ni1 Pb1 F6\n1.0\n4.636090 0.062565 3.241271\n1.722097 4.304837 3.241271\n0.091083 0.062564 5.656047\nNi Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Pb\n0.383607 0.014168 0.820243 F\n0.014170 0.820242 0.383607 F\n0.179758 0.616392 0.985832 F\n0.985832 0.179756 0.616394 F\n0.616394 0.985831 0.179758 F\n0.820243 0.383606 0.014170 F\n",
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"density_atomic": 0.07244510055433395,
"volume": 110.42844773194822,
"volume_molar": 8.312695701876187,
"formula_full": "Ni1 Pb1 F6",
"formula_reduced": "NiPbF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-102946",
"created_at": "2022-09-04T14:36:40.305603Z",
"updated_at": "2022-09-04T14:36:40.305623Z",
"structure_string": "K3 Ge1\n1.0\n5.164507 0.000000 2.981729\n1.721502 4.869144 2.981729\n0.000000 0.000000 5.963458\nK Ge\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750001 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ge\n",
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"density": 2.10316921430107,
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"volume": 149.9614578875323,
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"formula_full": "K3 Ge1",
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"spacegroup": 225
},
{
"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",
"nsites": 8,
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],
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"density": 3.422912986721854,
"density_atomic": 0.040447310213525475,
"volume": 197.78818313917995,
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"formula_full": "Ce1 Mg6 Sb1",
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"spacegroup": 38
},
{
"id": "jvasp-64352",
"created_at": "2022-09-04T14:36:11.057759Z",
"updated_at": "2022-09-04T14:36:11.057785Z",
"structure_string": "Ba4 Mg1 Tl1\n1.0\n0.000000 5.141281 5.141281\n5.141281 -0.000000 5.141281\n5.141281 5.141281 0.000000\nBa Mg Tl\n4 1 1\ndirect\n0.123237 0.625587 0.625587 Ba\n0.625587 0.625587 0.625587 Ba\n0.625587 0.123237 0.625587 Ba\n0.625587 0.625587 0.123237 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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},
{
"id": "jvasp-65709",
"created_at": "2022-09-04T14:36:20.935878Z",
"updated_at": "2022-09-04T14:36:20.935905Z",
"structure_string": "Ba2 Hg1 Te1\n1.0\n-0.000000 4.188771 4.188771\n4.188771 0.000000 4.188771\n4.188771 4.188771 -0.000000\nBa Hg Te\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "jvasp-100122",
"created_at": "2022-09-04T14:36:17.893239Z",
"updated_at": "2022-09-04T14:36:17.893258Z",
"structure_string": "K2 Rb1 Nd1 Br6\n1.0\n7.383127 -0.000000 4.262651\n2.461043 6.960880 4.262651\n-0.000000 -0.000000 8.525301\nK Rb Nd Br\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 Rb\n0.000000 0.000000 0.000000 Nd\n0.762806 0.237194 0.237194 Br\n0.237194 0.237194 0.762806 Br\n0.237194 0.762806 0.762806 Br\n0.237194 0.762806 0.237194 Br\n0.762806 0.237194 0.762806 Br\n0.762806 0.762806 0.237194 Br\n",
"nsites": 10,
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],
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"volume": 438.14131494813665,
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"formula_full": "K2 Rb1 Nd1 Br6",
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}
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}