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"id": "mp-1196532",
"created_at": "2022-09-04T14:39:14.446689Z",
"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.066717 0.000000 0.000000\n0.000000 9.066717 0.000000\n0.000000 0.000000 16.012845\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.745743 0.610035 0.500000 Ca\n0.254257 0.389965 0.500000 Ca\n0.754257 0.110035 0.000000 Ca\n0.245743 0.889965 0.000000 Ca\n0.610035 0.254257 0.500000 Ca\n0.389965 0.745743 0.500000 Ca\n0.110035 0.245743 0.000000 Ca\n0.889965 0.754257 0.000000 Ca\n0.586675 0.725805 0.310257 Si\n0.413325 0.274195 0.310257 Si\n0.913325 0.225805 0.810257 Si\n0.086675 0.774195 0.810257 Si\n0.725805 0.413325 0.310257 Si\n0.274195 0.586675 0.310257 Si\n0.225805 0.086675 0.810257 Si\n0.774195 0.913325 0.810257 Si\n0.413325 0.274195 0.689743 Si\n0.586675 0.725805 0.689743 Si\n0.086675 0.774195 0.189743 Si\n0.913325 0.225805 0.189743 Si\n0.274195 0.586675 0.689743 Si\n0.725805 0.413325 0.689743 Si\n0.774195 0.913325 0.189743 Si\n0.225805 0.086675 0.189743 Si\n0.671225 0.948523 0.411295 H\n0.328775 0.051477 0.411295 H\n0.828775 0.448523 0.911295 H\n0.171225 0.551477 0.911295 H\n0.948523 0.328775 0.411295 H\n0.051477 0.671225 0.411295 H\n0.448523 0.171225 0.911295 H\n0.551477 0.828775 0.911295 H\n0.328775 0.051477 0.588705 H\n0.671225 0.948523 0.588705 H\n0.171225 0.551477 0.088705 H\n0.828775 0.448523 0.088705 H\n0.051477 0.671225 0.588705 H\n0.948523 0.328775 0.588705 H\n0.551477 0.828775 0.088705 H\n0.448523 0.171225 0.088705 H\n0.925831 0.721875 0.351209 H\n0.074169 0.278125 0.351209 H\n0.574169 0.221875 0.851209 H\n0.425831 0.778125 0.851209 H\n0.721875 0.074169 0.351209 H\n0.278125 0.925831 0.351209 H\n0.221875 0.425831 0.851209 H\n0.778125 0.574169 0.851209 H\n0.074169 0.278125 0.648791 H\n0.925831 0.721875 0.648791 H\n0.425831 0.778125 0.148791 H\n0.574169 0.221875 0.148791 H\n0.278125 0.925831 0.648791 H\n0.721875 0.074169 0.648791 H\n0.778125 0.574169 0.148791 H\n0.221875 0.425831 0.148791 H\n0.637245 0.862755 0.250000 O\n0.362755 0.137245 0.250000 O\n0.862755 0.362755 0.750000 O\n0.137245 0.637245 0.750000 O\n0.862755 0.362755 0.250000 O\n0.137245 0.637245 0.250000 O\n0.362755 0.137245 0.750000 O\n0.637245 0.862755 0.750000 O\n0.689906 0.584168 0.282188 O\n0.310094 0.415832 0.282188 O\n0.810094 0.084168 0.782188 O\n0.189906 0.915832 0.782188 O\n0.584168 0.310094 0.282188 O\n0.415832 0.689906 0.282188 O\n0.084168 0.189906 0.782188 O\n0.915832 0.810094 0.782188 O\n0.310094 0.415832 0.717812 O\n0.689906 0.584168 0.717812 O\n0.189906 0.915832 0.217812 O\n0.810094 0.084168 0.217812 O\n0.415832 0.689906 0.717812 O\n0.584168 0.310094 0.717812 O\n0.915832 0.810094 0.217812 O\n0.084168 0.189906 0.217812 O\n0.601706 0.765123 0.408077 O\n0.398294 0.234877 0.408077 O\n0.898294 0.265123 0.908077 O\n0.101706 0.734877 0.908077 O\n0.765123 0.398294 0.408077 O\n0.234877 0.601706 0.408077 O\n0.265123 0.101706 0.908077 O\n0.734877 0.898294 0.908077 O\n0.398294 0.234877 0.591923 O\n0.601706 0.765123 0.591923 O\n0.101706 0.734877 0.091923 O\n0.898294 0.265123 0.091923 O\n0.234877 0.601706 0.591923 O\n0.765123 0.398294 0.591923 O\n0.734877 0.898294 0.091923 O\n0.265123 0.101706 0.091923 O\n0.949637 0.713852 0.410795 O\n0.050363 0.286148 0.410795 O\n0.550363 0.213852 0.910795 O\n0.449637 0.786148 0.910795 O\n0.713852 0.050363 0.410795 O\n0.286148 0.949637 0.410795 O\n0.213852 0.449637 0.910795 O\n0.786148 0.550363 0.910795 O\n0.050363 0.286148 0.589205 O\n0.949637 0.713852 0.589205 O\n0.449637 0.786148 0.089205 O\n0.550363 0.213852 0.089205 O\n0.286148 0.949637 0.589205 O\n0.713852 0.050363 0.589205 O\n0.786148 0.550363 0.089205 O\n0.213852 0.449637 0.089205 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"K",
"Ca",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Ca-F-H-K-O-Si",
"density": 2.2888373049381543,
"density_atomic": 0.08812301933531887,
"volume": 1316.3416423421197,
"volume_molar": 6.833788498649846,
"formula_full": "K2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "KCa4Si8H16O28F",
"formula_anonymous": "ABC4D8E16F28",
"energy": -783.89657414,
"energy_per_atom": -6.757729087413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -744.50057414,
"band_gap": 4.8743,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2862786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.181000Z",
"spacegroup": 128
}
]
}