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{
"id": "jvasp-79950",
"created_at": "2022-09-04T14:37:14.102538Z",
"updated_at": "2022-09-04T14:37:14.102557Z",
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{
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{
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"structure_string": "Pa1 Zn1 Ru2\n1.0\n0.000000 3.250386 3.250386\n3.250386 0.000000 3.250386\n3.250386 3.250386 0.000000\nPa Zn Ru\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Pa\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Ru\n0.500001 0.500001 0.500001 Ru\n",
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{
"id": "jvasp-42093",
"created_at": "2022-09-04T14:37:41.389212Z",
"updated_at": "2022-09-04T14:37:41.389241Z",
"structure_string": "Pa4 S6\n1.0\n-6.788324 0.000000 -0.000000\n3.394161 -5.878862 -0.000000\n-3.394161 1.959621 6.291057\nPa S\n4 6\ndirect\n0.658008 0.341991 0.025972 Pa\n0.841991 0.158009 0.474028 Pa\n0.158009 0.841992 0.525972 Pa\n0.341989 0.658009 0.974028 Pa\n0.250001 0.065190 0.249999 S\n0.934808 0.434809 0.249999 S\n0.565191 0.750000 0.249999 S\n0.434809 0.250000 0.749999 S\n0.065189 0.565191 0.749999 S\n0.750000 0.934810 0.749999 S\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Pa-S",
"density": 7.384845517811796,
"density_atomic": 0.039830939616113364,
"volume": 251.06111220018926,
"volume_molar": 15.11925357031693,
"formula_full": "Pa4 S6",
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"spacegroup": 167
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{
"id": "jvasp-35025",
"created_at": "2022-09-04T14:37:39.665485Z",
"updated_at": "2022-09-04T14:37:39.665513Z",
"structure_string": "Pa2 Sb4\n1.0\n4.337299 -0.000000 -0.000000\n-0.000000 4.337299 0.000000\n-0.000000 -0.000000 8.802762\nPa Sb\n2 4\ndirect\n0.500000 0.000000 0.724591 Pa\n0.000000 0.500000 0.275408 Pa\n0.500000 0.000000 0.362850 Sb\n0.000000 0.500000 0.637149 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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"density": 9.517190618514686,
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"formula_full": "Pa2 Sb4",
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"spacegroup": 129
},
{
"id": "jvasp-23358",
"created_at": "2022-09-04T14:37:32.669016Z",
"updated_at": "2022-09-04T14:37:32.669031Z",
"structure_string": "Pa6 Sb8\n1.0\n7.476120 0.000000 -2.643207\n-3.738060 6.474510 -2.643207\n-0.000000 -0.000000 7.929623\nPa Sb\n6 8\ndirect\n0.750000 0.875000 0.124999 Pa\n0.625000 0.375000 0.250000 Pa\n0.875000 0.125000 0.749999 Pa\n0.125000 0.750000 0.874999 Pa\n0.375000 0.250000 0.625000 Pa\n0.250000 0.625000 0.375000 Pa\n0.658219 0.658218 0.658218 Sb\n0.341781 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.341781 Sb\n0.000000 0.341781 0.500000 Sb\n0.500000 0.000000 0.841781 Sb\n0.000000 0.841781 0.500000 Sb\n0.158219 0.158219 0.158218 Sb\n0.841781 0.500000 -0.000000 Sb\n",
"nsites": 14,
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"elements": [
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"volume": 383.82716626195065,
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"formula_full": "Pa6 Sb8",
"formula_reduced": "Pa3Sb4",
"formula_anonymous": "A3B4",
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"spacegroup": 220
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{
"id": "jvasp-99430",
"created_at": "2022-09-04T14:36:15.371609Z",
"updated_at": "2022-09-04T14:36:15.371634Z",
"structure_string": "Pa2 Sb6\n1.0\n6.413484 0.000000 0.000000\n-3.206742 5.554240 0.000000\n0.000000 0.000000 5.944943\nPa Sb\n2 6\ndirect\n0.666666 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.827330 0.172669 0.750000 Sb\n0.345338 0.172669 0.750000 Sb\n0.827330 0.654661 0.750000 Sb\n0.172669 0.827331 0.250000 Sb\n0.654661 0.827331 0.250000 Sb\n0.172669 0.345339 0.250000 Sb\n",
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"elements": [
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"density": 9.3516687612789,
"density_atomic": 0.037776666716156114,
"volume": 211.770934161817,
"volume_molar": 15.941429679989433,
"formula_full": "Pa2 Sb6",
"formula_reduced": "PaSb3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-42089",
"created_at": "2022-09-04T14:37:43.499811Z",
"updated_at": "2022-09-04T14:37:43.499836Z",
"structure_string": "Pa3 Sb1\n1.0\n4.632544 -0.000000 0.000000\n0.000000 4.632544 0.000000\n-0.000000 -0.000000 4.632544\nPa Sb\n3 1\ndirect\n0.000000 0.500000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n0.500000 0.000000 0.500000 Pa\n0.000000 0.000000 0.000000 Sb\n",
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"density": 13.610607500234856,
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"spacegroup": 221
},
{
"id": "jvasp-39349",
"created_at": "2022-09-04T14:37:49.051415Z",
"updated_at": "2022-09-04T14:37:49.051442Z",
"structure_string": "Pa2 Sb1 Te1\n1.0\n-0.000000 3.733281 3.733281\n3.733281 -0.000000 3.733281\n3.733281 3.733281 -0.000000\nPa Sb Te\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Pa\n0.250001 0.250001 0.250001 Sb\n0.750000 0.750000 0.750000 Te\n",
"nsites": 4,
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"Te"
],
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"density": 11.352207243987541,
"density_atomic": 0.03843774980392215,
"volume": 104.06436433986684,
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"formula_full": "Pa2 Sb1 Te1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-41925",
"created_at": "2022-09-04T14:37:35.591936Z",
"updated_at": "2022-09-04T14:37:35.591965Z",
"structure_string": "Sc1 Pa1 Tc2\n1.0\n0.000000 3.338086 3.338086\n3.338086 -0.000000 3.338086\n3.338086 3.338086 -0.000000\nSc Pa Tc\n1 1 2\ndirect\n0.750002 0.750002 0.750002 Sc\n0.250000 0.250000 0.250000 Pa\n0.500001 0.500001 0.500001 Tc\n0.000000 0.000000 0.000000 Tc\n",
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"formula_full": "Sc1 Pa1 Tc2",
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"spacegroup": 225
},
{
"id": "jvasp-42092",
"created_at": "2022-09-04T14:37:44.718220Z",
"updated_at": "2022-09-04T14:37:44.718252Z",
"structure_string": "Pa2 Se6\n1.0\n3.089958 -5.351965 -0.000000\n3.089958 5.351965 0.000000\n-0.000000 -0.000000 5.233564\nPa Se\n2 6\ndirect\n0.333333 0.666667 0.749999 Pa\n0.666667 0.333333 0.250000 Pa\n0.648726 0.824364 0.250000 Se\n0.175637 0.824363 0.250000 Se\n0.175637 0.351274 0.250000 Se\n0.351274 0.175637 0.749999 Se\n0.824363 0.175637 0.749999 Se\n0.824364 0.648726 0.749999 Se\n",
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},
{
"id": "jvasp-111289",
"created_at": "2022-09-04T14:38:49.685748Z",
"updated_at": "2022-09-04T14:38:49.685782Z",
"structure_string": "Pa2 Si6\n1.0\n5.936293 0.000000 0.000000\n-2.968146 5.140981 0.000000\n0.000000 0.000000 4.573545\nPa Si\n2 6\ndirect\n0.666666 0.333333 0.250000 Pa\n0.333333 0.666667 0.750001 Pa\n0.855875 0.144124 0.750001 Si\n0.288248 0.144124 0.750001 Si\n0.855875 0.711752 0.750001 Si\n0.144123 0.855876 0.250000 Si\n0.711751 0.855876 0.250000 Si\n0.144124 0.288248 0.250000 Si\n",
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