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{
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{
"id": "jvasp-49953",
"created_at": "2022-09-04T14:36:01.696100Z",
"updated_at": "2022-09-04T14:36:01.696120Z",
"structure_string": "Ca4 Hf4 O12\n1.0\n5.568039 -0.000000 0.000000\n0.000000 5.747802 0.000000\n0.000000 0.000000 7.985398\nCa Hf O\n4 4 12\ndirect\n0.012930 0.949633 0.750000 Ca\n0.487070 0.449634 0.750000 Ca\n0.512930 0.550366 0.250000 Ca\n0.987070 0.050366 0.250000 Ca\n0.000000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.801251 0.798605 0.054820 O\n0.698749 0.298605 0.445180 O\n0.698749 0.298605 0.054820 O\n0.603664 0.037760 0.750000 O\n0.396336 0.962239 0.250000 O\n0.198749 0.201395 0.554820 O\n0.301251 0.701395 0.554820 O\n0.198749 0.201395 0.945181 O\n0.801251 0.798605 0.445180 O\n0.103664 0.462239 0.250000 O\n0.301251 0.701395 0.945181 O\n0.896336 0.537760 0.750000 O\n",
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"volume_molar": 7.695228870404913,
"formula_full": "Ca4 Hf4 O12",
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{
"id": "jvasp-36612",
"created_at": "2022-09-04T14:37:28.668178Z",
"updated_at": "2022-09-04T14:37:28.668201Z",
"structure_string": "Ca1 Hf1 O3\n1.0\n4.088469 0.000000 0.000000\n0.000000 4.088469 -0.000000\n0.000000 0.000000 4.088469\nCa Hf O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 6.476972468494518,
"density_atomic": 0.07316238877509233,
"volume": 68.34112559351286,
"volume_molar": 8.231197560419458,
"formula_full": "Ca1 Hf1 O3",
"formula_reduced": "CaHfO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-51256",
"created_at": "2022-09-04T14:37:04.429313Z",
"updated_at": "2022-09-04T14:37:04.429342Z",
"structure_string": "Ca1 Hf1 Zn1\n1.0\n0.000026 3.358944 3.358952\n3.358926 0.000020 3.358958\n3.358926 3.358949 0.000020\nCa Hf Zn\n1 1 1\ndirect\n0.499998 0.500001 0.500000 Ca\n0.250000 0.249999 0.250001 Hf\n-0.000000 0.000001 -0.000000 Zn\n",
"nsites": 3,
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"elements": [
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"Zn"
],
"chemical_system": "Ca-Hf-Zn",
"density": 6.221553315090016,
"density_atomic": 0.03958109616863111,
"volume": 75.79375738405056,
"volume_molar": 15.214689189868064,
"formula_full": "Ca1 Hf1 Zn1",
"formula_reduced": "CaHfZn",
"formula_anonymous": "ABC",
"energy_above_hull": 1.3014112733333336,
"spacegroup": 216
},
{
"id": "jvasp-16465",
"created_at": "2022-09-04T14:38:14.839951Z",
"updated_at": "2022-09-04T14:38:14.839974Z",
"structure_string": "Ca1 Hg1\n1.0\n3.750670 0.000000 -0.000000\n0.000000 3.750670 -0.000000\n0.000000 0.000000 3.750670\nCa Hg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"chemical_system": "Ca-Hg",
"density": 7.57427174025545,
"density_atomic": 0.03790560489144504,
"volume": 52.76264567542576,
"volume_molar": 15.88720395637096,
"formula_full": "Ca1 Hg1",
"formula_reduced": "CaHg",
"formula_anonymous": "AB",
"energy_above_hull": 0.2837259677419354,
"spacegroup": 221
},
{
"id": "jvasp-96916",
"created_at": "2022-09-04T14:36:49.325642Z",
"updated_at": "2022-09-04T14:36:49.325656Z",
"structure_string": "Ca3 Hg33\n1.0\n9.935092 -0.000000 0.000000\n0.000000 9.935092 0.000000\n0.000000 0.000000 9.935092\nCa Hg\n3 33\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.657380 0.000000 0.657380 Hg\n0.342619 0.657380 0.000000 Hg\n0.000000 0.657380 0.657380 Hg\n0.500000 0.263515 0.263515 Hg\n0.500000 0.736485 0.263515 Hg\n0.500000 0.263515 0.736485 Hg\n0.736485 0.263515 0.500000 Hg\n0.342619 0.000000 0.657380 Hg\n0.736485 0.500000 0.263515 Hg\n0.263515 0.500000 0.263515 Hg\n0.736485 0.736485 0.500000 Hg\n0.263515 0.500000 0.736485 Hg\n0.736485 0.500000 0.736485 Hg\n0.263515 0.263515 0.500000 Hg\n0.657380 0.657380 0.000000 Hg\n0.657380 0.000000 0.342619 Hg\n0.263515 0.736485 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.152416 0.152416 0.152416 Hg\n0.152416 0.847584 0.152416 Hg\n0.152416 0.152416 0.847584 Hg\n0.847584 0.152416 0.152416 Hg\n0.847584 0.847584 0.152416 Hg\n0.342619 0.000000 0.342619 Hg\n0.152416 0.847584 0.847584 Hg\n0.847584 0.847584 0.847584 Hg\n0.000000 0.342619 0.342619 Hg\n0.000000 0.657380 0.342619 Hg\n0.000000 0.342619 0.657380 Hg\n0.342619 0.342619 0.000000 Hg\n0.657380 0.342619 0.000000 Hg\n0.847584 0.152416 0.847584 Hg\n0.500000 0.736485 0.736485 Hg\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ca",
"Hg"
],
"chemical_system": "Ca-Hg",
"density": 11.412327903289455,
"density_atomic": 0.03671020599775403,
"volume": 980.65371799337,
"volume_molar": 16.404540907148387,
"formula_full": "Ca3 Hg33",
"formula_reduced": "CaHg11",
"formula_anonymous": "AB11",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-16466",
"created_at": "2022-09-04T14:38:12.595919Z",
"updated_at": "2022-09-04T14:38:12.595942Z",
"structure_string": "Ca1 Hg2\n1.0\n2.493429 -4.318746 -0.000000\n2.493429 4.318746 0.000000\n0.000000 -0.000000 3.540799\nCa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ca",
"Hg"
],
"chemical_system": "Ca-Hg",
"density": 9.608503470726427,
"density_atomic": 0.03934008703320477,
"volume": 76.25809260329973,
"volume_molar": 15.30789892487286,
"formula_full": "Ca1 Hg2",
"formula_reduced": "CaHg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2775559139784946,
"spacegroup": 191
},
{
"id": "jvasp-81812",
"created_at": "2022-09-04T14:37:11.793397Z",
"updated_at": "2022-09-04T14:37:11.793423Z",
"structure_string": "Ca1 Hg2 Pd1\n1.0\n-7.399341 -3.165298 -9.425490\n-4.531700 -2.212927 -1.723174\n-3.261850 1.460529 -3.952944\nCa Hg Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750094 -0.000231 -0.000244 Hg\n0.249907 0.000230 0.000243 Hg\n0.500000 -0.000000 -0.000001 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"Pd"
],
"chemical_system": "Ca-Hg-Pd",
"density": 10.577156542758637,
"density_atomic": 0.04652158791337964,
"volume": 85.98158789093262,
"volume_molar": 12.944830626187695,
"formula_full": "Ca1 Hg2 Pd1",
"formula_reduced": "CaHg2Pd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-40907",
"created_at": "2022-09-04T14:37:39.915864Z",
"updated_at": "2022-09-04T14:37:39.915888Z",
"structure_string": "Ca2 Hg6\n1.0\n3.340613 -5.786111 0.000000\n3.340613 5.786111 0.000000\n-0.000000 0.000000 5.165777\nCa Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 Ca\n0.333333 0.666667 0.750000 Ca\n0.835174 0.670348 0.750000 Hg\n0.835174 0.164825 0.750000 Hg\n0.329651 0.164825 0.750000 Hg\n0.164825 0.329651 0.250000 Hg\n0.164825 0.835174 0.250000 Hg\n0.670348 0.835174 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Hg"
],
"chemical_system": "Ca-Hg",
"density": 10.674135407137607,
"density_atomic": 0.040060042835871904,
"volume": 199.70023578797506,
"volume_molar": 15.032786621504693,
"formula_full": "Ca2 Hg6",
"formula_reduced": "CaHg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2137033870967742,
"spacegroup": 194
},
{
"id": "jvasp-90742",
"created_at": "2022-09-04T14:35:52.340893Z",
"updated_at": "2022-09-04T14:35:52.340921Z",
"structure_string": "Ca2 Hg6\n1.0\n0.000000 0.000000 -5.166216\n-3.341101 -5.785284 -0.000000\n-3.341101 5.785284 0.000000\nCa Hg\n2 6\ndirect\n0.750001 0.666651 0.333349 Ca\n0.250000 0.333349 0.666651 Ca\n0.750001 0.164821 0.329757 Hg\n0.750001 0.164766 0.835234 Hg\n0.750001 0.670243 0.835179 Hg\n0.250000 0.835179 0.670243 Hg\n0.250000 0.835234 0.164766 Hg\n0.250000 0.329757 0.164821 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
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],
"chemical_system": "Ca-Hg",
"density": 10.673194946411659,
"density_atomic": 0.04005651328565262,
"volume": 199.71783222743522,
"volume_molar": 15.03411122444599,
"formula_full": "Ca2 Hg6",
"formula_reduced": "CaHg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2137258870967741,
"spacegroup": 194
},
{
"id": "jvasp-1525",
"created_at": "2022-09-04T14:36:57.114477Z",
"updated_at": "2022-09-04T14:36:57.114513Z",
"structure_string": "Ca1 Hg1 O2\n1.0\n3.471066 0.012125 5.643967\n1.605810 3.077308 5.643967\n0.019926 0.012125 6.625878\nCa Hg O\n1 1 2\ndirect\n0.500000 0.500002 0.499999 Ca\n0.000000 0.000000 0.000000 Hg\n0.894294 0.894297 0.894291 O\n0.105707 0.105707 0.105707 O\n",
"nsites": 4,
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"elements": [
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"O"
],
"chemical_system": "Ca-Hg-O",
"density": 6.452233001020279,
"density_atomic": 0.05700181373293592,
"volume": 70.1732056937827,
"volume_molar": 10.564823056709823,
"formula_full": "Ca1 Hg1 O2",
"formula_reduced": "CaHgO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.2115955049999999,
"spacegroup": 166
},
{
"id": "jvasp-8455",
"created_at": "2022-09-04T14:37:09.291978Z",
"updated_at": "2022-09-04T14:37:09.291998Z",
"structure_string": "Ca2 Hg2 Pb2\n1.0\n2.583387 -4.474557 -0.000000\n2.583387 4.474557 -0.000000\n0.000000 0.000000 7.236676\nCa Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666668 0.333334 0.750000 Hg\n0.333334 0.666668 0.250000 Hg\n0.666668 0.333334 0.250000 Pb\n0.333334 0.666668 0.750000 Pb\n",
"nsites": 6,
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"elements": [
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"Pb"
],
"chemical_system": "Ca-Hg-Pb",
"density": 8.890383337477719,
"density_atomic": 0.03586266928234528,
"volume": 167.30489169008177,
"volume_molar": 16.792226793237113,
"formula_full": "Ca2 Hg2 Pb2",
"formula_reduced": "CaHgPb",
"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "jvasp-3726",
"created_at": "2022-09-04T14:35:50.865717Z",
"updated_at": "2022-09-04T14:35:50.865744Z",
"structure_string": "Ca2 H2 I2\n1.0\n4.004869 0.000000 0.000000\n0.000000 4.004869 0.000000\n0.000000 0.000000 8.804812\nCa H I\n2 2 2\ndirect\n0.500000 0.000000 0.138707 Ca\n0.000000 0.500000 0.861293 Ca\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.682017 I\n0.000000 0.500000 0.317983 I\n",
"nsites": 6,
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"elements": [
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"I"
],
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"density": 3.9506346291270695,
"density_atomic": 0.042486849998441045,
"volume": 141.22016577411966,
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"formula_full": "Ca2 H2 I2",
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"spacegroup": 129
}
]
}