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{
"id": "jvasp-86881",
"created_at": "2022-09-04T14:35:49.553065Z",
"updated_at": "2022-09-04T14:35:49.553101Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.363838 0.064290 10.666128\n2.149699 3.798158 10.666128\n0.108418 0.064290 11.523784\nCa Si Br\n3 1 2\ndirect\n0.124154 0.124154 0.124154 Ca\n0.000000 0.000000 0.000000 Ca\n0.875847 0.875846 0.875845 Ca\n0.500000 0.500000 0.499999 Si\n0.714702 0.714702 0.714701 Br\n0.285298 0.285298 0.285298 Br\n",
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"elements": [
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],
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"volume": 183.57271843946148,
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"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
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{
"id": "jvasp-86293",
"created_at": "2022-09-04T14:36:16.012457Z",
"updated_at": "2022-09-04T14:36:16.012476Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.217850 0.117115 11.095191\n2.133584 3.640301 11.095191\n0.197969 0.117115 11.868208\nCa Si Br\n3 1 2\ndirect\n0.451224 0.451226 0.451225 Ca\n0.571094 0.571096 0.571094 Ca\n0.000860 0.000860 0.000860 Ca\n0.285851 0.285853 0.285852 Si\n0.841990 0.841994 0.841991 Br\n0.727977 0.727980 0.727978 Br\n",
"nsites": 6,
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"elements": [
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"volume": 168.81477698649465,
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"formula_full": "Ca3 Si1 Br2",
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"spacegroup": 160
},
{
"id": "jvasp-86896",
"created_at": "2022-09-04T14:36:15.564200Z",
"updated_at": "2022-09-04T14:36:15.564231Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.218038 0.117048 11.095358\n2.133617 3.640499 11.095358\n0.197855 0.117048 11.868432\nCa Si Br\n3 1 2\ndirect\n0.451224 0.451224 0.451222 Ca\n0.571103 0.571103 0.571101 Ca\n0.000854 0.000854 0.000854 Ca\n0.285853 0.285853 0.285852 Si\n0.841986 0.841986 0.841982 Br\n0.727984 0.727984 0.727981 Br\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Br-Ca-Si",
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"density_atomic": 0.035535989960203546,
"volume": 168.842911277253,
"volume_molar": 16.946596300663483,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
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"spacegroup": 160
},
{
"id": "jvasp-14052",
"created_at": "2022-09-04T14:37:49.230023Z",
"updated_at": "2022-09-04T14:37:49.230047Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.126462 0.000000 -0.937391\n-0.212943 4.120963 -0.937391\n0.063891 0.067278 9.832439\nCa Si Br\n3 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.648079 0.648078 0.296157 Ca\n0.351921 0.351922 0.703843 Ca\n0.500000 0.500000 0.000000 Si\n0.815701 0.815701 0.631402 Br\n0.184299 0.184299 0.368598 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 3.0506467639004335,
"density_atomic": 0.03577367984538024,
"volume": 167.72107387143262,
"volume_molar": 16.833998587868756,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
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"spacegroup": 139
},
{
"id": "jvasp-56984",
"created_at": "2022-09-04T14:36:43.119963Z",
"updated_at": "2022-09-04T14:36:43.119989Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.144702 -0.000029 -1.261663\n-0.727299 5.340844 -2.389039\n0.051033 0.154940 7.605963\nCa Si Br\n3 1 2\ndirect\n0.358314 0.358313 0.716613 Ca\n0.000000 0.000000 0.000000 Ca\n0.641685 0.641686 0.283386 Ca\n-0.000000 0.500000 -0.000000 Si\n0.320171 0.820139 0.640279 Br\n0.679827 0.179861 0.359721 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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],
"chemical_system": "Br-Ca-Si",
"density": 3.00291087671228,
"density_atomic": 0.03521390073046862,
"volume": 170.38725831383215,
"volume_molar": 17.101600887939625,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
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"spacegroup": 71
},
{
"id": "jvasp-21665",
"created_at": "2022-09-04T14:38:34.006675Z",
"updated_at": "2022-09-04T14:38:34.006704Z",
"structure_string": "Ca3 Si4 Ir4\n1.0\n6.106191 0.000000 -2.158864\n-3.053095 5.288117 -2.158864\n0.000000 0.000000 6.476593\nCa Si Ir\n3 4 4\ndirect\n0.500000 0.500000 0.000001 Ca\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n-0.000000 -0.000000 0.365340 Si\n0.634659 0.634660 0.634660 Si\n0.365340 -0.000000 0.000000 Si\n-0.000000 0.365340 0.000000 Si\n-0.000000 -0.000000 0.719308 Ir\n0.719308 -0.000000 0.000000 Ir\n0.280691 0.280692 0.280692 Ir\n-0.000000 0.719309 0.000001 Ir\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Si",
"Ir"
],
"chemical_system": "Ca-Ir-Si",
"density": 7.951658498629778,
"density_atomic": 0.0525986549900163,
"volume": 209.13082287157152,
"volume_molar": 11.44922956897483,
"formula_full": "Ca3 Si4 Ir4",
"formula_reduced": "Ca3(SiIr)4",
"formula_anonymous": "A3B4C4",
"energy_above_hull": 3.1900500054545446,
"spacegroup": 217
},
{
"id": "jvasp-106934",
"created_at": "2022-09-04T14:36:58.354861Z",
"updated_at": "2022-09-04T14:36:58.354895Z",
"structure_string": "Ca3 Sm1\n1.0\n5.151240 -0.000000 2.974070\n1.717080 4.856636 2.974070\n-0.000000 -0.000000 5.948140\nCa Sm\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750001 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Sm"
],
"chemical_system": "Ca-Sm",
"density": 3.019525759864063,
"density_atomic": 0.02688013653019852,
"volume": 148.8087679728187,
"volume_molar": 22.403683676362355,
"formula_full": "Ca3 Sm1",
"formula_reduced": "Ca3Sm",
"formula_anonymous": "AB3",
"energy_above_hull": 0.07569003375,
"spacegroup": 225
},
{
"id": "jvasp-111252",
"created_at": "2022-09-04T14:38:51.502539Z",
"updated_at": "2022-09-04T14:38:51.502561Z",
"structure_string": "Ca3 Sn1\n1.0\n4.959137 -0.000000 0.000000\n0.000000 4.959137 0.000000\n-0.000000 -0.000000 4.959137\nCa Sn\n3 1\ndirect\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Sn",
"density": 3.2533209403537398,
"density_atomic": 0.032797570388101556,
"volume": 121.96025353911999,
"volume_molar": 18.361545348446718,
"formula_full": "Ca3 Sn1",
"formula_reduced": "Ca3Sn",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-51488",
"created_at": "2022-09-04T14:37:30.587688Z",
"updated_at": "2022-09-04T14:37:30.587727Z",
"structure_string": "Ca3 Sn1 N1\n1.0\n5.835738 -0.000000 -0.000000\n-0.000000 5.835738 -0.000000\n-0.000000 0.000000 5.835738\nCa Sn N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"elements": [
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"N"
],
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"density": 2.113477487018106,
"density_atomic": 0.02515837853841186,
"volume": 198.7409479655452,
"volume_molar": 23.936919268486978,
"formula_full": "Ca3 Sn1 N1",
"formula_reduced": "Ca3SnN",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.042213242,
"spacegroup": 221
},
{
"id": "jvasp-18521",
"created_at": "2022-09-04T14:36:02.763878Z",
"updated_at": "2022-09-04T14:36:02.763899Z",
"structure_string": "Ca3 Sn1 O1\n1.0\n4.808827 0.000000 -0.000000\n0.000000 4.808827 0.000000\n-0.000000 0.000000 4.808827\nCa Sn O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 3.806934552919453,
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"volume": 111.20324491714149,
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"formula_full": "Ca3 Sn1 O1",
"formula_reduced": "Ca3SnO",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-40206",
"created_at": "2022-09-04T14:38:36.063902Z",
"updated_at": "2022-09-04T14:38:36.063926Z",
"structure_string": "Ca3 Sn2 S7\n1.0\n3.528182 -3.528182 0.000000\n3.528182 3.528182 -0.000000\n-3.528182 -0.000000 11.688805\nCa Sn S\n3 2 7\ndirect\n0.500000 0.500000 0.000000 Ca\n0.329717 0.329717 0.659434 Ca\n0.670283 0.670283 0.340566 Ca\n0.112298 0.112298 0.224596 Sn\n0.887702 0.887702 0.775404 Sn\n0.000000 0.000000 0.000000 S\n0.590505 0.090505 0.181012 S\n0.090505 0.590505 0.181012 S\n0.409495 0.909495 0.818989 S\n0.909495 0.409495 0.818989 S\n0.214722 0.214722 0.429443 S\n0.785278 0.785278 0.570557 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.3216306734932988,
"density_atomic": 0.04123625123560633,
"volume": 291.0060842203411,
"volume_molar": 14.603996676594242,
"formula_full": "Ca3 Sn2 S7",
"formula_reduced": "Ca3Sn2S7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.2135387216666669,
"spacegroup": 139
},
{
"id": "jvasp-40217",
"created_at": "2022-09-04T14:38:34.966121Z",
"updated_at": "2022-09-04T14:38:34.966142Z",
"structure_string": "Ca3 Sn3 S9\n1.0\n-3.391164 5.873668 0.000000\n-6.782327 0.000000 -0.000000\n-3.391164 1.957890 9.534846\nCa Sn S\n3 3 9\ndirect\n0.000000 0.000000 0.000000 Ca\n0.256354 0.256354 0.230937 Ca\n0.743646 0.743645 0.769064 Ca\n0.500000 0.500000 0.500000 Sn\n0.391414 0.391413 0.825757 Sn\n0.608586 0.608586 0.174244 Sn\n-0.000000 0.500000 0.000000 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 -0.000000 S\n0.787229 0.269322 0.674126 S\n0.269323 0.269322 0.674126 S\n0.269323 0.787229 0.674126 S\n0.212771 0.730677 0.325874 S\n0.730677 0.730677 0.325874 S\n0.730677 0.212770 0.325874 S\n",
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"density": 3.3441040035504943,
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"volume": 379.8409669998242,
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"formula_full": "Ca3 Sn3 S9",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
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"spacegroup": 166
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]
}