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{
"id": "jvasp-11493",
"created_at": "2022-09-04T14:38:15.673871Z",
"updated_at": "2022-09-04T14:38:15.673903Z",
"structure_string": "Si2 Ni4 O8\n1.0\n4.965076 0.000000 2.866588\n1.655025 4.681119 2.866588\n0.000000 0.000000 5.733176\nSi Ni O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Si\n0.875001 0.875000 0.875000 Si\n0.500001 0.500001 0.500000 Ni\n0.500001 0.500001 1.000000 Ni\n0.000000 0.500001 0.499999 Ni\n0.500000 -0.000000 0.500000 Ni\n0.755864 0.755863 0.755863 O\n0.244137 0.244137 0.767590 O\n0.244138 0.767589 0.244137 O\n0.767589 0.244137 0.244137 O\n0.755864 0.232411 0.755865 O\n0.232413 0.755863 0.755863 O\n0.244137 0.244137 0.244137 O\n0.755864 0.755863 0.232411 O\n",
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{
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"structure_string": "Si2 Ni4\n1.0\n1.961216 -3.396925 0.000000\n1.961216 3.396925 0.000000\n0.000000 -0.000000 5.019592\nSi Ni\n2 4\ndirect\n0.666668 0.333334 0.750000 Si\n0.333334 0.666668 0.250000 Si\n0.333334 0.666668 0.750000 Ni\n0.666668 0.333334 0.250000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "jvasp-95041",
"created_at": "2022-09-04T14:36:21.922537Z",
"updated_at": "2022-09-04T14:36:21.922563Z",
"structure_string": "Si2 Ni2 Sb2\n1.0\n4.075440 -0.000000 -0.000000\n0.000000 4.075440 -0.000000\n-0.000000 -0.000000 6.548671\nSi Ni Sb\n2 2 2\ndirect\n0.750000 0.750000 0.800743 Si\n0.250000 0.250000 0.199257 Si\n0.750000 0.250000 0.000000 Ni\n0.250000 0.750000 0.000000 Ni\n0.750000 0.750000 0.303694 Sb\n0.250000 0.250000 0.696305 Sb\n",
"nsites": 6,
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"elements": [
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"density": 6.36742725103865,
"density_atomic": 0.05516315162024832,
"volume": 108.76825967640373,
"volume_molar": 10.916962833192255,
"formula_full": "Si2 Ni2 Sb2",
"formula_reduced": "SiNiSb",
"formula_anonymous": "ABC",
"energy_above_hull": 1.7363223666666667,
"spacegroup": 129
},
{
"id": "jvasp-37092",
"created_at": "2022-09-04T14:38:05.025199Z",
"updated_at": "2022-09-04T14:38:05.025224Z",
"structure_string": "Si2 Ni2\n1.0\n3.092850 0.000000 0.000000\n0.000000 3.275932 0.000000\n0.000000 0.000000 4.714908\nSi Ni\n2 2\ndirect\n0.000000 0.000000 0.840148 Si\n0.500000 0.500000 0.159853 Si\n0.000000 0.000000 0.340509 Ni\n0.500000 0.500000 0.659491 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"density": 6.032902060174258,
"density_atomic": 0.08373230223065418,
"volume": 47.77128889853467,
"volume_molar": 7.192135650840029,
"formula_full": "Si2 Ni2",
"formula_reduced": "SiNi",
"formula_anonymous": "AB",
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"spacegroup": 59
},
{
"id": "jvasp-35498",
"created_at": "2022-09-04T14:37:30.646103Z",
"updated_at": "2022-09-04T14:37:30.646129Z",
"structure_string": "Si2 Ni1 Se4\n1.0\n-0.000000 3.517008 0.000000\n0.353965 0.000000 6.422996\n6.039959 -1.758503 -2.686732\nSi Ni Se\n2 1 4\ndirect\n0.266683 0.282271 0.533365 Si\n0.733318 0.717730 0.466635 Si\n0.000000 0.000000 0.000000 Ni\n0.125541 0.470521 0.251081 Se\n0.874460 0.529480 0.748919 Se\n0.378673 0.015842 0.757342 Se\n0.621329 0.984158 0.242657 Se\n",
"nsites": 7,
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"elements": [
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"density": 5.116412341090199,
"density_atomic": 0.050076638920860665,
"volume": 139.78573943555898,
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"formula_full": "Si2 Ni1 Se4",
"formula_reduced": "Si2NiSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.077627580952381,
"spacegroup": 12
},
{
"id": "jvasp-18508",
"created_at": "2022-09-04T14:36:53.524116Z",
"updated_at": "2022-09-04T14:36:53.524142Z",
"structure_string": "Si2 Ni1 P3\n1.0\n3.412471 -0.000000 -0.974216\n-0.633334 4.812804 -2.218434\n-0.004743 0.011757 6.447073\nSi Ni P\n2 1 3\ndirect\n0.835041 0.077910 0.670081 Si\n0.164960 0.407828 0.329918 Si\n0.500001 0.753174 0.000000 Ni\n0.000001 0.994388 0.000001 P\n0.338081 0.349728 0.676158 P\n0.661921 0.673570 0.323842 P\n",
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"density": 3.256353134806637,
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"volume": 105.95787213470291,
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"formula_full": "Si2 Ni1 P3",
"formula_reduced": "Si2NiP3",
"formula_anonymous": "AB2C3",
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"spacegroup": 44
},
{
"id": "jvasp-20751",
"created_at": "2022-09-04T14:37:36.978314Z",
"updated_at": "2022-09-04T14:37:36.978334Z",
"structure_string": "Si2 Ni1\n1.0\n3.352918 0.000000 1.935809\n1.117639 3.161162 1.935809\n-0.000000 -0.000000 3.871617\nSi Ni\n2 1\ndirect\n0.750001 0.749999 0.750001 Si\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Ni\n",
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"formula_full": "Si2 Ni1",
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"spacegroup": 225
},
{
"id": "jvasp-20658",
"created_at": "2022-09-04T14:38:10.450564Z",
"updated_at": "2022-09-04T14:38:10.450591Z",
"structure_string": "Si2 Ni1\n1.0\n3.352918 -0.000000 1.935808\n1.117639 3.161162 1.935808\n-0.000000 0.000000 3.871616\nSi Ni\n2 1\ndirect\n0.750001 0.750000 0.750001 Si\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 3,
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"elements": [
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"formula_full": "Si2 Ni1",
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"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "jvasp-19652",
"created_at": "2022-09-04T14:38:19.590601Z",
"updated_at": "2022-09-04T14:38:19.590617Z",
"structure_string": "Si2 Mo6\n1.0\n4.917917 0.000000 0.000000\n0.000000 4.917917 0.000000\n0.000000 0.000000 4.917917\nSi Mo\n2 6\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.250000 Mo\n0.000000 0.500000 0.750000 Mo\n0.500000 0.750000 0.000000 Mo\n0.500000 0.250000 0.000000 Mo\n0.750000 0.000000 0.500000 Mo\n0.250000 0.000000 0.500000 Mo\n",
"nsites": 8,
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"elements": [
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"density": 8.820489671074299,
"density_atomic": 0.06725837997716665,
"volume": 118.94428623936373,
"volume_molar": 8.953740429139742,
"formula_full": "Si2 Mo6",
"formula_reduced": "SiMo3",
"formula_anonymous": "AB3",
"energy_above_hull": 5.203481575,
"spacegroup": 223
},
{
"id": "jvasp-75502",
"created_at": "2022-09-04T14:36:16.649604Z",
"updated_at": "2022-09-04T14:36:16.649620Z",
"structure_string": "Si2 Mo1 As1\n1.0\n-0.000000 3.151857 3.151857\n3.151857 0.000000 3.151857\n3.151857 3.151857 -0.000000\nSi Mo As\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.750001 0.750001 0.750001 Mo\n0.500000 0.500000 0.500000 As\n",
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"elements": [
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"formula_full": "Si2 Mo1 As1",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-14970",
"created_at": "2022-09-04T14:35:49.016503Z",
"updated_at": "2022-09-04T14:35:49.016518Z",
"structure_string": "Si2 Mo1\n1.0\n3.031530 0.000000 -1.142981\n-0.430939 3.000744 -1.142981\n-0.007486 -0.008638 4.571900\nSi Mo\n2 1\ndirect\n0.664192 0.664192 0.328385 Si\n0.335806 0.335806 0.671614 Si\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
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"density": 6.082018171442515,
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},
{
"id": "jvasp-20471",
"created_at": "2022-09-04T14:37:44.076957Z",
"updated_at": "2022-09-04T14:37:44.076982Z",
"structure_string": "Si2 Ir6\n1.0\n4.649093 -0.000000 -2.551502\n-1.400308 4.433194 -2.551502\n-0.003387 -0.004622 5.505137\nSi Ir\n2 6\ndirect\n0.249999 0.750000 0.500000 Si\n0.749999 0.250000 0.500000 Si\n0.249999 0.250000 0.500000 Ir\n0.749999 0.750000 0.500000 Ir\n0.183675 0.683675 -0.000000 Ir\n0.316324 0.183676 -0.000000 Ir\n0.683675 0.816323 -0.000000 Ir\n0.816323 0.316324 -0.000000 Ir\n",
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"elements": [
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"density": 17.71789344926792,
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"volume": 113.3530446070543,
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"formula_full": "Si2 Ir6",
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}
]
}