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"structure_string": "Ca4 Si4 O12\n1.0\n5.882171 0.000126 -2.072049\n-2.948288 5.089875 -2.071901\n-0.000177 -0.000125 6.236451\nCa Si O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 -0.000000 0.500000 Ca\n-0.000001 0.499999 0.499999 Ca\n0.499999 0.499999 0.499999 Si\n0.500000 0.000000 0.000000 Si\n-0.000000 0.500000 -0.000000 Si\n-0.000001 -0.000000 0.500000 Si\n0.989437 0.739243 0.250195 O\n0.739240 0.489044 0.749803 O\n0.010561 0.260756 0.749804 O\n0.260758 0.510955 0.250196 O\n0.260760 0.010567 0.749807 O\n0.239349 0.760652 -0.000001 O\n0.760653 0.760652 0.521304 O\n0.760651 0.239348 0.000001 O\n0.489046 0.739242 0.749805 O\n0.239345 0.239347 0.478695 O\n0.510952 0.260757 0.250194 O\n0.739238 0.989432 0.250192 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-O-Si",
"density": 4.132320938237833,
"density_atomic": 0.10711541912766157,
"volume": 186.714482031422,
"volume_molar": 5.6221044636185695,
"formula_full": "Ca4 Si4 O12",
"formula_reduced": "CaSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.506963904,
"spacegroup": 139
},
{
"id": "jvasp-21250",
"created_at": "2022-09-04T14:37:50.461761Z",
"updated_at": "2022-09-04T14:37:50.461781Z",
"structure_string": "Ca4 Si4 O12\n1.0\n5.882171 0.000126 -2.072049\n-2.948288 5.089875 -2.071901\n-0.000177 -0.000125 6.236451\nCa Si O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 -0.000000 0.500000 Ca\n-0.000001 0.499999 0.499999 Ca\n0.499999 0.499999 0.499999 Si\n0.500000 0.000000 0.000000 Si\n-0.000000 0.500000 -0.000000 Si\n-0.000001 -0.000000 0.500000 Si\n0.989437 0.739243 0.250195 O\n0.739240 0.489044 0.749803 O\n0.010561 0.260756 0.749804 O\n0.260758 0.510955 0.250196 O\n0.260760 0.010567 0.749807 O\n0.239349 0.760652 -0.000001 O\n0.760653 0.760652 0.521304 O\n0.760651 0.239348 0.000001 O\n0.489046 0.739242 0.749805 O\n0.239345 0.239347 0.478695 O\n0.510952 0.260757 0.250194 O\n0.739238 0.989432 0.250192 O\n",
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}
]
}