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{
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{
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"structure_string": "Ca8 Si8 O24\n1.0\n7.170113 0.000000 0.000000\n0.000000 7.170113 -0.000000\n0.000000 -0.000000 7.261941\nCa Si O\n8 8 24\ndirect\n0.500000 0.000000 0.999967 Ca\n0.000000 0.500000 0.500032 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.000000 0.499967 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000032 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.750000 0.250000 0.750000 Si\n0.250000 0.250000 0.250000 Si\n0.750000 0.250000 0.250000 Si\n0.750000 0.750000 0.250000 Si\n0.250000 0.750000 0.750000 Si\n0.250000 0.750000 0.250000 Si\n0.250000 0.250000 0.750000 Si\n0.750000 0.750000 0.750000 Si\n0.750047 0.750047 0.000000 O\n0.500000 0.723792 0.750044 O\n0.723791 0.000000 0.749957 O\n0.000000 0.223792 0.749956 O\n0.500000 0.223792 0.249957 O\n0.776208 0.500000 0.750042 O\n0.500000 0.776208 0.249957 O\n0.750047 0.249953 0.000000 O\n0.250047 0.749952 0.500000 O\n0.723792 0.500000 0.249956 O\n0.500000 0.276208 0.750044 O\n0.000000 0.723791 0.250043 O\n0.749952 0.250047 0.500000 O\n0.000000 0.776208 0.749956 O\n0.276208 0.000000 0.749957 O\n0.249953 0.750047 0.000000 O\n0.749952 0.749952 0.500000 O\n0.000000 0.276208 0.250043 O\n0.249953 0.249953 0.000000 O\n0.223792 0.500000 0.750042 O\n0.776208 0.000000 0.250044 O\n0.250047 0.250047 0.500000 O\n0.276208 0.500000 0.249956 O\n0.223792 0.000000 0.250044 O\n",
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"created_at": "2022-09-04T14:38:01.883400Z",
"updated_at": "2022-09-04T14:38:01.883425Z",
"structure_string": "Ca9 Si3 O15\n1.0\n6.588108 -0.023578 6.673227\n2.723819 5.998710 6.673227\n-0.036744 -0.023578 9.377301\nCa Si O\n9 3 15\ndirect\n0.998994 0.497891 0.497892 Ca\n0.253911 0.705177 0.705177 Ca\n0.705178 0.705177 0.253910 Ca\n0.292146 0.743539 0.292145 Ca\n0.497893 0.497891 0.998993 Ca\n0.292146 0.292145 0.743539 Ca\n0.705178 0.253909 0.705177 Ca\n0.497892 0.998993 0.497892 Ca\n0.743539 0.292145 0.292145 Ca\n0.778711 0.778710 0.778710 Si\n0.992549 0.992547 0.992548 Si\n0.213504 0.213503 0.213503 Si\n0.673138 0.051022 0.673137 O\n0.613782 0.613781 0.613781 O\n0.763691 0.140256 0.140256 O\n0.499761 0.499760 0.499761 O\n0.140257 0.140256 0.763690 O\n0.147172 0.147171 0.147171 O\n0.360949 0.987802 0.360948 O\n0.987803 0.360948 0.360948 O\n0.673137 0.673137 0.051022 O\n0.713978 0.713977 0.713977 O\n0.051023 0.673137 0.673137 O\n0.384085 0.384084 0.384085 O\n0.926396 0.926394 0.926395 O\n0.140256 0.763691 0.140256 O\n0.360949 0.360948 0.987802 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.0470094476718126,
"density_atomic": 0.07233190688164737,
"volume": 373.2792506656652,
"volume_molar": 8.325704408503555,
"formula_full": "Ca9 Si3 O15",
"formula_reduced": "Ca3SiO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.4641408177777775,
"spacegroup": 160
}
]
}