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{
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"created_at": "2022-09-04T14:36:09.442493Z",
"updated_at": "2022-09-04T14:36:09.442521Z",
"structure_string": "Ca3 Ni7 B2\n1.0\n7.263389 -2.564563 0.001051\n7.263389 2.564563 0.001051\n6.357262 -0.000000 4.349601\nCa Ni B\n3 7 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.644562 0.644562 0.644561 Ca\n0.355438 0.355438 0.355438 Ca\n0.000000 0.000000 0.000000 Ni\n0.571690 0.061825 0.061824 Ni\n0.061825 0.061825 0.571690 Ni\n0.061825 0.571690 0.061824 Ni\n0.428310 0.938175 0.938175 Ni\n0.938175 0.428310 0.938175 Ni\n0.938176 0.938176 0.428309 Ni\n0.830955 0.830955 0.830954 B\n0.169046 0.169046 0.169045 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"B"
],
"chemical_system": "B-Ca-Ni",
"density": 5.665079753016924,
"density_atomic": 0.07406977267510079,
"volume": 162.00940770584958,
"volume_molar": 8.130362147073791,
"formula_full": "Ca3 Ni7 B2",
"formula_reduced": "Ca3Ni7B2",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.4821411022222224,
"spacegroup": 166
},
{
"id": "jvasp-87047",
"created_at": "2022-09-04T14:35:59.897665Z",
"updated_at": "2022-09-04T14:35:59.897695Z",
"structure_string": "Ca3 Ni7 B2\n1.0\n4.838024 0.001198 5.994746\n2.118101 4.349728 5.994746\n0.001914 0.001198 7.703470\nCa Ni B\n3 7 2\ndirect\n0.644561 0.644563 0.644564 Ca\n0.355437 0.355438 0.355438 Ca\n0.499999 0.500001 0.500001 Ca\n0.061832 0.571693 0.061833 Ni\n0.061832 0.061833 0.571693 Ni\n0.571692 0.061833 0.061833 Ni\n0.428306 0.938169 0.938169 Ni\n0.938166 0.938169 0.428309 Ni\n0.938165 0.428309 0.938169 Ni\n0.000000 0.000000 0.000000 Ni\n0.830956 0.830959 0.830959 B\n0.169042 0.169043 0.169043 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"B"
],
"chemical_system": "B-Ca-Ni",
"density": 5.664586036490145,
"density_atomic": 0.0740633174313092,
"volume": 162.02352819436592,
"volume_molar": 8.131070776819168,
"formula_full": "Ca3 Ni7 B2",
"formula_reduced": "Ca3Ni7B2",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.4821444355555558,
"spacegroup": 166
}
]
}