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{
"id": "jvasp-30792",
"created_at": "2022-09-04T14:38:39.040568Z",
"updated_at": "2022-09-04T14:38:39.040581Z",
"structure_string": "Bi8 O16\n1.0\n6.303512 0.612026 -2.361428\n0.293490 6.081649 2.354547\n-3.517279 2.296972 12.588674\nBi O\n8 16\ndirect\n0.415909 0.972164 0.387473 Bi\n0.584102 0.527862 0.112527 Bi\n0.583851 0.247254 0.612500 Bi\n0.416128 0.252781 0.887490 Bi\n-0.030541 0.638338 0.467887 Bi\n0.030528 -0.138347 0.032104 Bi\n0.030363 0.074080 0.532134 Bi\n-0.030353 0.425895 -0.032122 Bi\n0.279189 0.913425 -0.022422 O\n0.246713 0.663029 0.438351 O\n0.246976 0.460123 -0.061575 O\n0.278925 0.131397 0.477559 O\n0.753250 -0.163004 0.061622 O\n0.720821 0.586569 0.522434 O\n0.217466 0.015927 0.156827 O\n-0.232263 0.270965 0.843180 O\n-0.217325 0.829552 0.843131 O\n0.217364 0.670427 0.656873 O\n0.753065 0.039854 0.561606 O\n0.232272 0.229037 0.656807 O\n0.232429 0.457486 0.156803 O\n0.767558 0.042509 0.343204 O\n0.782508 0.484042 0.343182 O\n0.721057 0.368640 0.022427 O\n",
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{
"id": "jvasp-52110",
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"structure_string": "Ga3 Pd7\n1.0\n3.935870 0.000000 -1.174022\n-0.412065 5.339164 -1.381433\n-0.006084 0.002200 7.164060\nGa Pd\n3 7\ndirect\n0.000000 0.000000 0.000000 Ga\n0.808916 0.335654 0.617830 Ga\n0.191086 0.664345 0.382171 Ga\n0.000001 0.500000 0.000000 Pd\n0.794336 0.862523 0.588669 Pd\n0.205666 0.137476 0.411332 Pd\n0.626478 0.387521 0.252955 Pd\n0.373524 0.612478 0.747046 Pd\n0.581266 0.856182 0.162530 Pd\n0.418736 0.143817 0.837471 Pd\n",
"nsites": 10,
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"elements": [
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"density": 10.525586690055306,
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"volume": 150.52227632988453,
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"formula_full": "Ga3 Pd7",
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"formula_anonymous": "A3B7",
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"spacegroup": 12
},
{
"id": "jvasp-13819",
"created_at": "2022-09-04T14:38:33.556618Z",
"updated_at": "2022-09-04T14:38:33.556644Z",
"structure_string": "Er6 Ru4\n1.0\n3.745702 -6.487746 0.000000\n3.745702 6.487746 -0.000000\n-0.000000 0.000000 4.675672\nEr Ru\n6 4\ndirect\n0.384770 0.078529 0.250000 Er\n0.078529 0.693759 0.750000 Er\n0.693759 0.615230 0.250000 Er\n0.306241 0.384769 0.750000 Er\n0.615230 0.921470 0.750000 Er\n0.921470 0.306240 0.250000 Er\n0.666667 0.333333 0.750000 Ru\n0.333333 0.666667 0.250000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Er-Ru",
"density": 10.287253742158596,
"density_atomic": 0.044004683855145464,
"volume": 227.24853638121755,
"volume_molar": 13.68522673591673,
"formula_full": "Er6 Ru4",
"formula_reduced": "Er3Ru2",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.7158362,
"spacegroup": 176
},
{
"id": "jvasp-114728",
"created_at": "2022-09-04T14:38:43.126535Z",
"updated_at": "2022-09-04T14:38:43.126561Z",
"structure_string": "Ca2 O2\n1.0\n3.943448 -0.238577 -0.525674\n-2.096515 -3.265956 0.927501\n1.418456 2.372739 -5.586189\nCa O\n2 2\ndirect\n0.757953 -0.291945 0.789173 Ca\n0.090487 0.874587 0.289156 Ca\n0.757887 0.207952 0.289142 O\n0.090562 0.374666 0.789152 O\n",
"nsites": 4,
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"elements": [
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"volume": 65.92676112686526,
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"spacegroup": 194
},
{
"id": "jvasp-21694",
"created_at": "2022-09-04T14:38:33.578638Z",
"updated_at": "2022-09-04T14:38:33.578649Z",
"structure_string": "Hf4 Pd12\n1.0\n2.825120 -4.893251 -0.000000\n2.825120 4.893251 0.000000\n0.000000 -0.000000 9.278155\nHf Pd\n4 12\ndirect\n0.666667 0.333333 0.250000 Hf\n0.333333 0.666667 0.750000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.168623 0.831377 0.250000 Pd\n0.831377 0.662753 0.750000 Pd\n0.337246 0.168623 0.750000 Pd\n0.662753 0.831377 0.250000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.831377 0.168623 0.750000 Pd\n0.168623 0.337246 0.250000 Pd\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
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"density": 12.888261673968023,
"density_atomic": 0.062372617562367234,
"volume": 256.5228240421589,
"volume_molar": 9.655103465841206,
"formula_full": "Hf4 Pd12",
"formula_reduced": "HfPd3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-114957",
"created_at": "2022-09-04T14:38:44.327736Z",
"updated_at": "2022-09-04T14:38:44.327772Z",
"structure_string": "Ga1 I3\n1.0\n7.305507 0.000000 0.000000\n-3.652753 6.326754 -0.000000\n0.000000 -0.000000 4.419587\nGa I\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.341807 0.000000 0.000000 I\n1.000000 0.341807 0.000000 I\n0.658193 0.658193 0.000000 I\n",
"nsites": 4,
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"elements": [
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"I"
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"density": 3.6615889510598394,
"density_atomic": 0.01958154677252962,
"volume": 204.27395478336183,
"volume_molar": 30.754162732682005,
"formula_full": "Ga1 I3",
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"spacegroup": 189
},
{
"id": "jvasp-38638",
"created_at": "2022-09-04T14:38:28.561886Z",
"updated_at": "2022-09-04T14:38:28.561917Z",
"structure_string": "Ni3 S1\n1.0\n-1.764523 1.764523 3.659664\n1.764523 -1.764523 3.659664\n1.764523 1.764523 -3.659664\nNi S\n3 1\ndirect\n0.750001 0.250000 0.500001 Ni\n0.250000 0.750001 0.500001 Ni\n0.499999 0.499999 0.000000 Ni\n0.000000 0.000000 0.000000 S\n",
"nsites": 4,
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"density": 7.583324582749027,
"density_atomic": 0.08776152048063514,
"volume": 45.57806175295941,
"volume_molar": 6.861937586107347,
"formula_full": "Ni3 S1",
"formula_reduced": "Ni3S",
"formula_anonymous": "AB3",
"energy_above_hull": 1.2813293,
"spacegroup": 139
},
{
"id": "jvasp-112866",
"created_at": "2022-09-04T14:38:44.322832Z",
"updated_at": "2022-09-04T14:38:44.322864Z",
"structure_string": "Tb4 Ru8\n1.0\n5.260089 0.000000 0.000000\n-2.630045 4.555371 0.000000\n-0.000000 -0.000000 8.939122\nTb Ru\n4 8\ndirect\n0.333333 0.666667 0.432991 Tb\n0.666666 0.333333 0.567009 Tb\n0.666666 0.333333 0.932991 Tb\n0.333333 0.666667 0.067009 Tb\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.829526 0.170474 0.250000 Ru\n0.829526 0.659052 0.250000 Ru\n0.340947 0.170474 0.250000 Ru\n0.170473 0.829526 0.750000 Ru\n0.170473 0.340948 0.750000 Ru\n0.659052 0.829526 0.750000 Ru\n",
"nsites": 12,
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"elements": [
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],
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"density": 11.196523399847774,
"density_atomic": 0.056023409579306134,
"volume": 214.19617424414216,
"volume_molar": 10.749329262930923,
"formula_full": "Tb4 Ru8",
"formula_reduced": "TbRu2",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-4684",
"created_at": "2022-09-04T14:38:31.130306Z",
"updated_at": "2022-09-04T14:38:31.130332Z",
"structure_string": "Y2 Ge4\n1.0\n3.820808 0.000000 -1.086869\n-0.309172 3.808280 -1.086869\n0.443385 0.480839 8.818009\nY Ge\n2 4\ndirect\n0.875000 0.625000 0.250000 Y\n0.124999 0.375000 0.750000 Y\n0.702705 0.952706 0.905410 Ge\n0.452705 0.202705 0.405410 Ge\n0.547295 0.797295 0.594589 Ge\n0.297295 0.047295 0.094589 Ge\n",
"nsites": 6,
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},
{
"id": "jvasp-114970",
"created_at": "2022-09-04T14:38:43.821451Z",
"updated_at": "2022-09-04T14:38:43.821476Z",
"structure_string": "Ge1 C2\n1.0\n4.557098 -0.192483 -0.288034\n3.159185 -3.992321 0.093656\n0.545352 2.300662 -2.189187\nGe C\n1 2\ndirect\n0.914722 0.930291 0.089915 Ge\n0.110658 0.124904 0.561200 C\n0.686038 0.698308 0.117124 C\n",
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{
"id": "jvasp-110513",
"created_at": "2022-09-04T14:38:39.020442Z",
"updated_at": "2022-09-04T14:38:39.020462Z",
"structure_string": "Cr6 As2\n1.0\n4.575903 0.000000 -0.000000\n0.000000 4.575903 0.000000\n-0.000000 0.000000 4.575903\nCr As\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.500000 0.250000 0.000000 Cr\n0.500000 0.750000 0.000000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 As\n",
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"formula_full": "Cr6 As2",
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{
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"created_at": "2022-09-04T14:38:30.930785Z",
"updated_at": "2022-09-04T14:38:30.930801Z",
"structure_string": "Th2 Ir4\n1.0\n4.736192 -0.000000 2.734442\n1.578730 4.465325 2.734442\n0.000000 -0.000000 5.468884\nTh Ir\n2 4\ndirect\n0.875000 0.874999 0.874999 Th\n0.125000 0.125000 0.125000 Th\n0.500000 0.000000 0.500000 Ir\n0.000000 0.499999 0.500000 Ir\n0.500000 0.499999 0.500000 Ir\n0.500000 0.499999 -0.000000 Ir\n",
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