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{
"id": "jvasp-62082",
"created_at": "2022-09-04T14:36:08.014093Z",
"updated_at": "2022-09-04T14:36:08.014105Z",
"structure_string": "Ca10 Au6\n1.0\n-3.908568 3.908568 7.174129\n3.908568 -3.908568 7.174129\n3.908568 3.908568 -7.174129\nCa Au\n10 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.023440 0.523440 0.836013 Ca\n0.687427 0.187426 0.163988 Ca\n0.187426 0.023440 0.500000 Ca\n0.523440 0.687427 0.500000 Ca\n0.476561 0.312574 0.500000 Ca\n0.812574 0.976561 0.500000 Ca\n0.312574 0.812574 0.836013 Ca\n0.976561 0.476560 0.163988 Ca\n0.750000 0.750000 0.000000 Au\n0.250000 0.250000 0.000000 Au\n0.368009 0.868010 0.236020 Au\n0.631991 0.131991 0.763981 Au\n0.131991 0.368010 0.500000 Au\n0.868010 0.631991 0.500000 Au\n",
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{
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"updated_at": "2022-09-04T14:36:40.665163Z",
"structure_string": "Ca2 Au4\n1.0\n4.189455 -0.000000 1.799709\n1.757077 5.425445 1.685852\n-0.072595 0.126054 5.945058\nCa Au\n2 4\ndirect\n0.541358 0.708641 0.208642 Ca\n0.458641 0.291357 0.791359 Ca\n0.158947 0.304932 0.377173 Au\n0.841052 0.695066 0.622827 Au\n0.158947 0.877172 0.804933 Au\n0.841052 0.122826 0.195068 Au\n",
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"spacegroup": 74
},
{
"id": "jvasp-85259",
"created_at": "2022-09-04T14:37:17.960722Z",
"updated_at": "2022-09-04T14:37:17.960746Z",
"structure_string": "Ca10 Au8\n1.0\n7.249469 0.000000 -2.607396\n0.000000 8.047824 0.000000\n-0.070891 0.000000 8.047518\nCa Au\n10 8\ndirect\n0.062074 0.321842 0.689986 Ca\n0.500000 0.500000 -0.000000 Ca\n0.755651 0.167523 0.255582 Ca\n0.244349 0.832476 0.744418 Ca\n0.937926 0.678157 0.310014 Ca\n0.744349 0.667523 0.744417 Ca\n0.255651 0.332477 0.255582 Ca\n0.437926 0.821842 0.310014 Ca\n0.562074 0.178158 0.689986 Ca\n0.000000 0.000000 0.000000 Ca\n0.153883 0.034447 0.417998 Au\n0.632755 0.864791 0.014712 Au\n0.846118 0.965553 0.582001 Au\n0.367245 0.135209 0.985288 Au\n0.346118 0.534446 0.582002 Au\n0.867245 0.364791 0.985288 Au\n0.653883 0.465553 0.417998 Au\n0.132755 0.635209 0.014712 Au\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Au-Ca",
"density": 7.012618634177649,
"density_atomic": 0.03845953706164957,
"volume": 468.02435430115816,
"volume_molar": 15.65838078172048,
"formula_full": "Ca10 Au8",
"formula_reduced": "Ca5Au4",
"formula_anonymous": "A4B5",
"energy_above_hull": 0.2801866666666666,
"spacegroup": 14
},
{
"id": "jvasp-61495",
"created_at": "2022-09-04T14:35:56.122106Z",
"updated_at": "2022-09-04T14:35:56.122124Z",
"structure_string": "Ca1 Au5\n1.0\n-0.000000 3.921931 3.921931\n3.921931 0.000000 3.921931\n3.921931 3.921931 -0.000000\nCa Au\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Au\n0.624714 0.624714 0.125857 Au\n0.624714 0.624714 0.624714 Au\n0.125857 0.624714 0.624714 Au\n0.624714 0.125857 0.624714 Au\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Au-Ca",
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"density_atomic": 0.04973033773049189,
"volume": 120.65069882525918,
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"formula_full": "Ca1 Au5",
"formula_reduced": "CaAu5",
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"spacegroup": 216
},
{
"id": "jvasp-79766",
"created_at": "2022-09-04T14:37:17.563198Z",
"updated_at": "2022-09-04T14:37:17.563218Z",
"structure_string": "Ca2 Au2\n1.0\n3.713385 0.000000 -1.328101\n-0.000000 4.613700 0.000000\n0.002106 -0.000000 5.861272\nCa Au\n2 2\ndirect\n0.861569 0.250000 0.723135 Ca\n0.138433 0.750000 0.276865 Ca\n0.584976 0.250000 0.169950 Au\n0.415027 0.750000 0.830051 Au\n",
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"elements": [
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"density": 7.838664738381861,
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"volume": 100.43082093369763,
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"formula_full": "Ca2 Au2",
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"spacegroup": 63
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{
"id": "jvasp-63839",
"created_at": "2022-09-04T14:35:44.961703Z",
"updated_at": "2022-09-04T14:35:44.961739Z",
"structure_string": "Ca2 Au2\n1.0\n1.972142 -5.519167 -0.000000\n1.972142 5.519167 0.000000\n0.000000 -0.000000 4.613118\nCa Au\n2 2\ndirect\n0.861550 0.138448 0.750000 Ca\n0.138448 0.861550 0.250000 Ca\n0.584981 0.415018 0.750000 Au\n0.415018 0.584981 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ca2 Au2",
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"spacegroup": 63
},
{
"id": "jvasp-109267",
"created_at": "2022-09-04T14:37:58.482257Z",
"updated_at": "2022-09-04T14:37:58.482282Z",
"structure_string": "Ca1 Au3\n1.0\n4.219381 -0.000000 2.436060\n1.406460 3.978070 2.436060\n-0.000000 -0.000000 4.872121\nCa Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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"density": 12.812205138714576,
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"volume": 81.77851675674218,
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"formula_full": "Ca1 Au3",
"formula_reduced": "CaAu3",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-15879",
"created_at": "2022-09-04T14:37:55.718949Z",
"updated_at": "2022-09-04T14:37:55.718983Z",
"structure_string": "Ca4 As2\n1.0\n4.342184 0.000000 -1.238389\n-0.353188 4.327796 -1.238389\n0.082691 0.089715 8.521668\nCa As\n4 2\ndirect\n0.500000 0.000000 -0.000000 Ca\n-0.000000 0.500001 0.000000 Ca\n0.321056 0.321056 0.642113 Ca\n0.678943 0.678944 0.357887 Ca\n0.134619 0.134619 0.269240 As\n0.865379 0.865380 0.730760 As\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"volume": 161.10477011858194,
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"formula_full": "Ca4 As2",
"formula_reduced": "Ca2As",
"formula_anonymous": "AB2",
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"spacegroup": 139
},
{
"id": "jvasp-93254",
"created_at": "2022-09-04T14:36:31.481753Z",
"updated_at": "2022-09-04T14:36:31.481780Z",
"structure_string": "Ca3 As2\n1.0\n5.411278 0.000000 0.000000\n0.000000 5.411278 0.000000\n-0.000000 0.000000 5.411278\nCa As\n3 2\ndirect\n0.000000 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 As\n0.500000 0.500000 0.500000 As\n",
"nsites": 5,
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"formula_full": "Ca3 As2",
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"formula_anonymous": "A2B3",
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"spacegroup": 221
},
{
"id": "jvasp-20231",
"created_at": "2022-09-04T14:37:40.755656Z",
"updated_at": "2022-09-04T14:37:40.755678Z",
"structure_string": "Ca2 As6\n1.0\n5.854194 -0.007990 -0.007652\n1.470964 5.716294 0.001433\n1.967110 0.549188 5.601537\nCa As\n2 6\ndirect\n0.661102 0.683802 0.631795 Ca\n0.338897 0.316197 0.368205 Ca\n0.777544 0.013439 0.017724 As\n0.222455 0.986561 0.982276 As\n0.190867 0.853298 0.410398 As\n0.809131 0.146701 0.589602 As\n0.777666 0.587475 0.100427 As\n0.222333 0.412524 0.899574 As\n",
"nsites": 8,
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"formula_full": "Ca2 As6",
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"spacegroup": 2
},
{
"id": "jvasp-21566",
"created_at": "2022-09-04T14:37:39.369329Z",
"updated_at": "2022-09-04T14:37:39.369345Z",
"structure_string": "Ca10 As6\n1.0\n4.240878 -7.345416 -0.000000\n4.240878 7.345416 0.000000\n-0.000000 -0.000000 6.713984\nCa As\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n-0.000000 0.253900 0.750000 Ca\n0.253900 0.253900 0.250000 Ca\n0.746101 -0.000000 0.250000 Ca\n0.253900 -0.000000 0.750000 Ca\n0.746101 0.746101 0.750000 Ca\n-0.000000 0.746101 0.250000 Ca\n-0.000000 0.610787 0.750000 As\n0.610787 0.610787 0.250000 As\n0.389213 -0.000000 0.250000 As\n0.610787 -0.000000 0.750000 As\n0.389213 0.389213 0.750000 As\n-0.000000 0.389213 0.250000 As\n",
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"volume": 418.2948072791305,
"volume_molar": 15.743938803824978,
"formula_full": "Ca10 As6",
"formula_reduced": "Ca5As3",
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"spacegroup": 193
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{
"id": "jvasp-20496",
"created_at": "2022-09-04T14:38:17.289144Z",
"updated_at": "2022-09-04T14:38:17.289162Z",
"structure_string": "Ca2 As6\n1.0\n5.854194 -0.007990 -0.007652\n1.470964 5.716294 0.001433\n1.967110 0.549188 5.601537\nCa As\n2 6\ndirect\n0.661102 0.683802 0.631795 Ca\n0.338897 0.316197 0.368205 Ca\n0.777544 0.013439 0.017724 As\n0.222455 0.986561 0.982276 As\n0.190867 0.853298 0.410398 As\n0.809131 0.146701 0.589602 As\n0.777666 0.587475 0.100427 As\n0.222333 0.412524 0.899574 As\n",
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"formula_full": "Ca2 As6",
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"spacegroup": 2
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]
}