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{
"id": "jvasp-21122",
"created_at": "2022-09-04T14:38:18.753279Z",
"updated_at": "2022-09-04T14:38:18.753299Z",
"structure_string": "K2 Na1 Sc1 F6\n1.0\n5.198821 0.000000 3.001541\n1.732940 4.901496 3.001541\n0.000000 -0.000000 6.003081\nK Na Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750001 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.237977 0.762023 0.762022 F\n0.237977 0.762023 0.237977 F\n0.762022 0.237978 0.762022 F\n0.237978 0.237978 0.762022 F\n0.762022 0.237978 0.237978 F\n0.762022 0.762023 0.237977 F\n",
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{
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"updated_at": "2022-09-04T14:38:06.651553Z",
"structure_string": "Ba2 Al1 In3\n1.0\n4.995004 -0.000968 4.224625\n2.271702 4.448532 4.224625\n0.002943 0.001801 8.527641\nBa Al In\n2 1 3\ndirect\n0.747072 0.747073 0.803463 Ba\n0.250335 0.250335 0.197055 Ba\n0.571136 0.571136 0.591055 Al\n0.439861 0.439861 0.408821 In\n0.066960 0.066960 0.763346 In\n0.924631 0.924631 0.236268 In\n",
"nsites": 6,
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{
"id": "jvasp-109594",
"created_at": "2022-09-04T14:38:20.031537Z",
"updated_at": "2022-09-04T14:38:20.031553Z",
"structure_string": "Sr2 Tl1 Hg1\n1.0\n4.915247 -0.000000 2.837819\n1.638416 4.634139 2.837819\n-0.000000 -0.000000 5.675638\nSr Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.500001 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"volume": 129.27932943769224,
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{
"id": "jvasp-108651",
"created_at": "2022-09-04T14:38:18.750510Z",
"updated_at": "2022-09-04T14:38:18.750536Z",
"structure_string": "Mg5 Ge1\n1.0\n4.807198 0.013711 3.519308\n1.792673 4.460455 3.519308\n0.020225 0.013711 5.957707\nMg Ge\n5 1\ndirect\n0.160934 0.839065 0.500001 Mg\n0.499999 0.160935 0.839066 Mg\n0.839064 0.500000 0.160936 Mg\n0.332934 0.332934 0.332935 Mg\n0.667065 0.667066 0.667067 Mg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ge-Mg",
"density": 2.535963763717581,
"density_atomic": 0.04719263745570305,
"volume": 127.13847590382815,
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"formula_full": "Mg5 Ge1",
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"spacegroup": 155
},
{
"id": "jvasp-109248",
"created_at": "2022-09-04T14:38:20.051417Z",
"updated_at": "2022-09-04T14:38:20.051442Z",
"structure_string": "Rb2 Ag1 Bi1 Br6\n1.0\n6.901917 0.000000 3.984824\n2.300639 6.507190 3.984824\n-0.000000 -0.000000 7.969648\nRb Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746631 0.253369 0.253369 Br\n0.253369 0.253369 0.746631 Br\n0.253369 0.746631 0.746630 Br\n0.253369 0.746631 0.253369 Br\n0.746631 0.253369 0.746630 Br\n0.746631 0.746631 0.253368 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density": 4.487109906821331,
"density_atomic": 0.027938149690838816,
"volume": 357.9335106533234,
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"formula_full": "Rb2 Ag1 Bi1 Br6",
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{
"id": "jvasp-109851",
"created_at": "2022-09-04T14:38:18.743654Z",
"updated_at": "2022-09-04T14:38:18.743674Z",
"structure_string": "K2 In1 Hg1 Br6\n1.0\n6.860172 -0.000000 3.960722\n2.286724 6.467833 3.960722\n0.000000 -0.000000 7.921445\nK In Hg Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.756029 0.243971 0.243971 Br\n0.243971 0.243971 0.756029 Br\n0.243970 0.756029 0.756029 Br\n0.243970 0.756029 0.243971 Br\n0.756029 0.243971 0.756029 Br\n0.756029 0.756029 0.243971 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Hg-In-K",
"density": 4.12457642437612,
"density_atomic": 0.0284512784707789,
"volume": 351.47805432612023,
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"formula_full": "K2 In1 Hg1 Br6",
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{
"id": "jvasp-108774",
"created_at": "2022-09-04T14:38:20.052200Z",
"updated_at": "2022-09-04T14:38:20.052226Z",
"structure_string": "K2 Pd1 Br3 Cl1\n1.0\n7.281064 -0.206641 0.000000\n-0.240116 7.280037 0.000000\n-0.000000 -0.000000 4.188056\nK Pd Br Cl\n2 1 3 1\ndirect\n0.510028 0.012489 0.500001 K\n0.987511 0.489972 0.500001 K\n0.998407 0.001593 -0.000000 Pd\n0.230182 0.769818 -0.000000 Br\n0.247838 0.249992 -0.000000 Br\n0.750007 0.752162 -0.000000 Br\n0.776024 0.223975 -0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"Cl"
],
"chemical_system": "Br-Cl-K-Pd",
"density": 3.4424408818205903,
"density_atomic": 0.03156195134565277,
"volume": 221.78603354840274,
"volume_molar": 19.080381609008054,
"formula_full": "K2 Pd1 Br3 Cl1",
"formula_reduced": "K2PdBr3Cl",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-108974",
"created_at": "2022-09-04T14:38:06.636416Z",
"updated_at": "2022-09-04T14:38:06.636438Z",
"structure_string": "K2 Li1 Sc1 F6\n1.0\n4.988438 -0.000000 2.880076\n1.662813 4.703145 2.880076\n-0.000000 -0.000000 5.760153\nK Li Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750001 K\n0.500000 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Sc\n0.248352 0.248351 0.751649 F\n0.248351 0.751648 0.751649 F\n0.751649 0.751648 0.248353 F\n0.248351 0.751648 0.248353 F\n0.751649 0.248351 0.751649 F\n0.751649 0.248351 0.248352 F\n",
"nsites": 10,
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"elements": [
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"density": 2.999171637198657,
"density_atomic": 0.07399681609541206,
"volume": 135.14094967418495,
"volume_molar": 8.138378213780179,
"formula_full": "K2 Li1 Sc1 F6",
"formula_reduced": "K2LiScF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-108598",
"created_at": "2022-09-04T14:38:20.099346Z",
"updated_at": "2022-09-04T14:38:20.099375Z",
"structure_string": "Na2 Li1 Sc1 F6\n1.0\n4.858254 -0.000000 2.804914\n1.619418 4.580406 2.804914\n-0.000000 -0.000000 5.609829\nNa Li Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750001 0.749999 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Sc\n0.252334 0.252335 0.747665 F\n0.252334 0.747666 0.747665 F\n0.747665 0.747666 0.252333 F\n0.252334 0.747666 0.252333 F\n0.747665 0.252335 0.747665 F\n0.747665 0.252335 0.252334 F\n",
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"density": 2.8182423226282034,
"density_atomic": 0.08010621003532536,
"volume": 124.83426685134879,
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"formula_full": "Na2 Li1 Sc1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-109483",
"created_at": "2022-09-04T14:38:06.604830Z",
"updated_at": "2022-09-04T14:38:06.604857Z",
"structure_string": "K1 Na2 Ir1 F6\n1.0\n5.427354 -0.000000 3.133484\n1.809118 5.116958 3.133484\n-0.000000 -0.000000 6.266969\nK Na Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ir\n0.771998 0.228002 0.228001 F\n0.228001 0.228002 0.771998 F\n0.228002 0.771999 0.771998 F\n0.228002 0.771999 0.228001 F\n0.771998 0.228002 0.771998 F\n0.771998 0.771999 0.228001 F\n",
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"volume": 174.04339573623372,
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"formula_full": "K1 Na2 Ir1 F6",
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{
"id": "jvasp-109485",
"created_at": "2022-09-04T14:38:12.141785Z",
"updated_at": "2022-09-04T14:38:12.141808Z",
"structure_string": "Na2 Ga1 Hg1 Cl6\n1.0\n6.308540 -0.000000 3.642237\n2.102847 5.947748 3.642237\n-0.000000 -0.000000 7.284474\nNa Ga Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.766045 0.233955 0.233955 Cl\n0.233955 0.233955 0.766044 Cl\n0.233956 0.766045 0.766044 Cl\n0.233956 0.766045 0.233955 Cl\n0.766045 0.233955 0.766045 Cl\n0.766045 0.766045 0.233955 Cl\n",
"nsites": 10,
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{
"id": "jvasp-109231",
"created_at": "2022-09-04T14:38:20.135762Z",
"updated_at": "2022-09-04T14:38:20.135788Z",
"structure_string": "Na2 Ga1 Ag1 Br6\n1.0\n6.516091 -0.000000 3.762067\n2.172030 6.143430 3.762067\n-0.000000 -0.000000 7.524134\nNa Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.758977 0.241023 0.241023 Br\n0.241023 0.241023 0.758977 Br\n0.241023 0.758977 0.758977 Br\n0.241023 0.758977 0.241023 Br\n0.758977 0.241023 0.758977 Br\n0.758977 0.758977 0.241024 Br\n",
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}
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}