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{
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"results": [
{
"id": "mp-1112952",
"created_at": "2022-09-04T14:40:34.761496Z",
"structure_string": "Cs3 Sb1 Br6\n1.0\n0.000000 6.230334 6.230334\n6.230334 0.000000 6.230334\n6.230334 6.230334 0.000000\nCs Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.773751 0.226249 0.226249 Br\n0.226249 0.226249 0.773751 Br\n0.226249 0.773751 0.773751 Br\n0.226249 0.773751 0.226249 Br\n0.773751 0.226249 0.773751 Br\n0.773751 0.773751 0.226249 Br\n",
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"formula_full": "Cs3 Sb1 Br6",
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{
"id": "mp-1111835",
"created_at": "2022-09-04T14:40:34.309513Z",
"structure_string": "Cs2 Li1 Sb1 Br6\n1.0\n0.000000 5.629388 5.629388\n5.629388 0.000000 5.629388\n5.629388 5.629388 0.000000\nCs Li Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.748858 0.251142 0.251142 Br\n0.251142 0.251142 0.748858 Br\n0.251142 0.748858 0.748858 Br\n0.251142 0.748858 0.251142 Br\n0.748858 0.251142 0.748858 Br\n0.748858 0.748858 0.251142 Br\n",
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],
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"volume": 356.7907156348378,
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"formula_full": "Cs2 Li1 Sb1 Br6",
"formula_reduced": "Cs2LiSbBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:59.524000Z",
"spacegroup": 225
},
{
"id": "mp-2247",
"created_at": "2022-09-04T14:40:33.941808Z",
"structure_string": "Ag2 N6\n1.0\n-2.706668 3.182683 3.342178\n2.706668 -3.182683 3.342178\n2.706668 3.182683 -3.342178\nAg N\n2 6\ndirect\n0.750000 0.500000 0.250000 Ag\n0.250000 0.500000 0.750000 Ag\n0.906584 0.093463 0.186879 N\n0.593416 0.280294 0.686879 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.093416 0.906537 0.813121 N\n0.406584 0.719706 0.313121 N\n",
"nsites": 8,
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"elements": [
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"density": 4.322439136641746,
"density_atomic": 0.06946596076247445,
"volume": 115.16431806585773,
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"formula_full": "Ag2 N6",
"formula_reduced": "AgN3",
"formula_anonymous": "AB3",
"energy": -52.85054684999999,
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"energy_uncorrected": -50.68454685,
"band_gap": 1.5714,
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"updated_at": "2021-11-28T01:34:59.822000Z",
"spacegroup": 72
},
{
"id": "mp-1021169",
"created_at": "2022-09-04T14:40:34.311549Z",
"structure_string": "Ce2 Mg12 Mo2\n1.0\n4.767713 0.000000 0.000000\n0.000000 6.408873 0.000000\n0.000000 0.000000 11.706870\nCe Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.295250 Ce\n0.000000 0.000000 0.795250 Ce\n0.000000 0.745063 0.071125 Mg\n0.000000 0.254937 0.071125 Mg\n0.000000 0.000000 0.335271 Mg\n0.500000 0.246354 0.426028 Mg\n0.500000 0.753646 0.426028 Mg\n0.500000 0.000000 0.174618 Mg\n0.000000 0.245063 0.571125 Mg\n0.000000 0.754937 0.571125 Mg\n0.000000 0.500000 0.835271 Mg\n0.500000 0.746354 0.926028 Mg\n0.500000 0.253646 0.926028 Mg\n0.500000 0.500000 0.674618 Mg\n0.500000 0.500000 0.200555 Mo\n0.500000 0.000000 0.700555 Mo\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.5455226547733067,
"density_atomic": 0.04472881750510342,
"volume": 357.71122270725016,
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"formula_full": "Ce2 Mg12 Mo2",
"formula_reduced": "CeMg6Mo",
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"updated_at": "2021-11-28T01:35:04.338000Z",
"spacegroup": 38
},
{
"id": "mp-11985",
"created_at": "2022-09-04T14:40:33.824407Z",
"structure_string": "La3 Mg3 Tl3\n1.0\n3.938636 -6.821917 0.000000\n3.938636 6.821917 0.000000\n0.000000 0.000000 4.855920\nLa Mg Tl\n3 3 3\ndirect\n0.574185 0.574185 0.000000 La\n0.425815 0.000000 0.000000 La\n0.000000 0.425815 0.000000 La\n0.000000 0.757811 0.500000 Mg\n0.242189 0.242189 0.500000 Mg\n0.757811 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.666667 0.333333 0.500000 Tl\n",
"nsites": 9,
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"elements": [
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"Mg",
"Tl"
],
"chemical_system": "La-Mg-Tl",
"density": 7.017536792523286,
"density_atomic": 0.034489644126171,
"volume": 260.9478940135173,
"volume_molar": 17.46072165305514,
"formula_full": "La3 Mg3 Tl3",
"formula_reduced": "LaMgTl",
"formula_anonymous": "ABC",
"energy": -30.06961268,
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"updated_at": "2021-11-28T01:35:03.387000Z",
"spacegroup": 189
},
{
"id": "mp-1183487",
"created_at": "2022-09-04T14:40:42.459914Z",
"structure_string": "Ca3 Y1\n1.0\n0.000000 4.245565 4.245565\n4.245565 0.000000 4.245565\n4.245565 4.245565 0.000000\nCa Y\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Y\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Y",
"density": 2.2690779259488134,
"density_atomic": 0.02613506066910699,
"volume": 153.0511082657715,
"volume_molar": 23.042382936261884,
"formula_full": "Ca3 Y1",
"formula_reduced": "Ca3Y",
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"energy": -11.99302036,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:04.927000Z",
"spacegroup": 225
},
{
"id": "mp-1218331",
"created_at": "2022-09-04T14:40:33.946990Z",
"structure_string": "Sr3 Ca1 Si8\n1.0\n4.619902 -4.592092 0.000000\n4.619902 4.592092 0.000000\n0.055451 0.000000 6.513657\nSr Ca Si\n3 1 8\ndirect\n0.251129 0.748871 0.000000 Sr\n0.000000 0.251129 0.748871 Sr\n0.748871 0.000000 0.251129 Sr\n0.500000 0.500000 0.500000 Ca\n0.204870 0.204870 0.204870 Si\n0.546815 0.051352 0.699980 Si\n0.699980 0.546815 0.051352 Si\n0.051352 0.699980 0.546815 Si\n0.795130 0.795130 0.795130 Si\n0.300020 0.948648 0.453185 Si\n0.948648 0.453185 0.300020 Si\n0.453185 0.300020 0.948648 Si\n",
"nsites": 12,
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"elements": [
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"Ca",
"Si"
],
"chemical_system": "Ca-Si-Sr",
"density": 3.1701058870344063,
"density_atomic": 0.04341932038259944,
"volume": 276.37466211491125,
"volume_molar": 13.869725981278624,
"formula_full": "Sr3 Ca1 Si8",
"formula_reduced": "Sr3CaSi8",
"formula_anonymous": "AB3C8",
"energy": -54.14464675000001,
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"updated_at": "2021-11-28T01:35:05.692000Z",
"spacegroup": 155
},
{
"id": "mp-558138",
"created_at": "2022-09-04T14:40:34.267088Z",
"structure_string": "Te8 As4 C4 N4 F24\n1.0\n10.602630 0.000000 0.000000\n0.000000 6.957524 0.000000\n0.000000 5.785782 12.213557\nTe As C N F\n8 4 4 4 24\ndirect\n0.093472 0.735342 0.396918 Te\n0.654208 0.652562 0.945789 Te\n0.845792 0.652562 0.445789 Te\n0.345792 0.347438 0.054211 Te\n0.906528 0.264658 0.603082 Te\n0.406528 0.735342 0.896918 Te\n0.154208 0.347438 0.554211 Te\n0.593472 0.264658 0.103082 Te\n0.055029 0.680600 0.787992 As\n0.444971 0.680600 0.287992 As\n0.944971 0.319400 0.212008 As\n0.555029 0.319400 0.712008 As\n0.935809 0.996821 0.006962 C\n0.064191 0.003179 0.993038 C\n0.564191 0.996821 0.506962 C\n0.435809 0.003179 0.493038 C\n0.673509 0.991273 0.518903 N\n0.326491 0.008727 0.481097 N\n0.173509 0.008727 0.981097 N\n0.826491 0.991273 0.018903 N\n0.818496 0.438300 0.249768 F\n0.534008 0.445207 0.333109 F\n0.465992 0.554793 0.666891 F\n0.489689 0.225013 0.845299 F\n0.875695 0.401878 0.079098 F\n0.931667 0.808262 0.826873 F\n0.510311 0.774987 0.154701 F\n0.681504 0.438300 0.749768 F\n0.624305 0.401878 0.579098 F\n0.568333 0.808262 0.326873 F\n0.355831 0.924179 0.243655 F\n0.855831 0.075821 0.256345 F\n0.375695 0.598122 0.420902 F\n0.644169 0.075821 0.756345 F\n0.010311 0.225013 0.345299 F\n0.965992 0.445207 0.833109 F\n0.124305 0.598122 0.920902 F\n0.431667 0.191738 0.673127 F\n0.068333 0.191738 0.173127 F\n0.989689 0.774987 0.654701 F\n0.181504 0.561700 0.750232 F\n0.318496 0.561700 0.250232 F\n0.034008 0.554793 0.166891 F\n0.144169 0.924179 0.743655 F\n",
"nsites": 44,
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"elements": [
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"N",
"F"
],
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"density": 3.4659000538806373,
"density_atomic": 0.04883623711534604,
"volume": 900.9703162853567,
"volume_molar": 12.33129560284577,
"formula_full": "Te8 As4 C4 N4 F24",
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"formula_anonymous": "ABCD2E6",
"energy": -231.44437187,
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"updated_at": "2021-11-28T01:35:05.422000Z",
"spacegroup": 14
},
{
"id": "mp-18293",
"created_at": "2022-09-04T14:40:34.270526Z",
"structure_string": "Si4 P8 O28\n1.0\n7.733667 0.000000 0.000000\n0.000000 7.733667 0.000000\n0.000000 0.000000 7.733667\nSi P O\n4 8 28\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.619006 0.880994 0.119006 P\n0.880994 0.119006 0.619006 P\n0.119006 0.619006 0.880994 P\n0.380994 0.380994 0.380994 P\n0.619006 0.619006 0.619006 P\n0.880994 0.380994 0.119006 P\n0.119006 0.880994 0.380994 P\n0.380994 0.119006 0.880994 P\n0.939100 0.195244 0.101233 O\n0.439100 0.304756 0.898767 O\n0.060900 0.695244 0.398767 O\n0.304756 0.898767 0.439100 O\n0.398767 0.060900 0.695244 O\n0.898767 0.439100 0.304756 O\n0.195244 0.101233 0.939100 O\n0.101233 0.939100 0.195244 O\n0.695244 0.398767 0.060900 O\n0.804756 0.601233 0.560900 O\n0.601233 0.560900 0.804756 O\n0.560900 0.804756 0.601233 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.439100 0.195244 0.398767 O\n0.398767 0.439100 0.195244 O\n0.195244 0.398767 0.439100 O\n0.304756 0.601233 0.939100 O\n0.898767 0.060900 0.804756 O\n0.804756 0.898767 0.060900 O\n0.101233 0.560900 0.695244 O\n0.601233 0.939100 0.304756 O\n0.695244 0.101233 0.560900 O\n0.939100 0.304756 0.601233 O\n0.560900 0.695244 0.101233 O\n0.060900 0.804756 0.898767 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
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"density": 2.9011221867867154,
"density_atomic": 0.08647759181544415,
"volume": 462.54757053556557,
"volume_molar": 6.963816444903012,
"formula_full": "Si4 P8 O28",
"formula_reduced": "SiP2O7",
"formula_anonymous": "AB2C7",
"energy": -313.56977864,
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"spacegroup": 205
},
{
"id": "mp-1198774",
"created_at": "2022-09-04T14:40:33.827592Z",
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{
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}