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"created_at": "2022-09-04T14:46:18.098701Z",
"structure_string": "He8 Si8 O16\n1.0\n5.189332 0.000000 0.000000\n0.000000 8.988649 0.000000\n0.000000 5.947794 8.623395\nHe Si O\n8 8 16\ndirect\n0.807291 0.622555 0.457347 He\n0.307291 0.377445 0.042653 He\n0.192709 0.377445 0.542653 He\n0.692709 0.622555 0.957347 He\n0.196488 0.130867 0.455807 He\n0.696488 0.869133 0.044193 He\n0.803512 0.869133 0.544193 He\n0.303512 0.130867 0.955807 He\n0.196063 0.625505 0.183438 Si\n0.696063 0.374495 0.316562 Si\n0.803937 0.374495 0.816562 Si\n0.303937 0.625505 0.683438 Si\n0.300380 0.875231 0.308985 Si\n0.800380 0.124769 0.191015 Si\n0.699620 0.124769 0.691015 Si\n0.199620 0.875231 0.808985 Si\n0.244610 0.759437 0.237615 O\n0.744610 0.240563 0.262385 O\n0.755390 0.240563 0.762385 O\n0.255390 0.759437 0.737615 O\n0.188418 0.741468 0.996062 O\n0.688418 0.258532 0.503938 O\n0.811582 0.258532 0.003938 O\n0.311582 0.741468 0.496062 O\n0.422042 0.475165 0.247816 O\n0.922042 0.524835 0.252184 O\n0.577958 0.524835 0.752184 O\n0.077958 0.475165 0.747816 O\n0.076129 0.024739 0.256307 O\n0.576129 0.975261 0.243693 O\n0.923871 0.975261 0.743693 O\n0.423871 0.024739 0.756307 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"He",
"Si",
"O"
],
"chemical_system": "He-O-Si",
"density": 2.1165289068373045,
"density_atomic": 0.07955469592827522,
"volume": 402.2389832128892,
"volume_molar": 7.569811800210299,
"formula_full": "He8 Si8 O16",
"formula_reduced": "HeSiO2",
"formula_anonymous": "ABC2",
"energy": -200.21661707,
"energy_per_atom": -6.2567692834375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.22461707,
"band_gap": 6.2606,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0068263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.802000Z",
"spacegroup": 14
},
{
"id": "mp-1540904",
"created_at": "2022-09-04T14:47:18.219277Z",
"structure_string": "K2 Ta2 F12\n1.0\n5.341299 0.000000 0.000000\n0.000000 5.341299 -0.000000\n0.000000 -0.000000 10.002640\nK Ta F\n2 2 12\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.250000 Ta\n0.500000 0.500000 0.750000 Ta\n0.244120 0.244120 0.250000 F\n0.755880 0.755880 0.250000 F\n0.244120 0.755880 0.750000 F\n0.755880 0.244120 0.750000 F\n0.318449 0.681407 0.114752 F\n0.681551 0.318593 0.114752 F\n0.681407 0.681551 0.885248 F\n0.318449 0.318593 0.614752 F\n0.318593 0.318449 0.885248 F\n0.681551 0.681407 0.614752 F\n0.681407 0.318449 0.385248 F\n0.318593 0.681551 0.385248 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Ta",
"F"
],
"chemical_system": "F-K-Ta",
"density": 3.887449211130621,
"density_atomic": 0.05606754807332459,
"volume": 285.37006788802955,
"volume_molar": 10.740866984452937,
"formula_full": "K2 Ta2 F12",
"formula_reduced": "KTaF6",
"formula_anonymous": "ABC6",
"energy": -106.49198067,
"energy_per_atom": -6.655748791875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.94798067,
"band_gap": 6.2586,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.163000Z",
"spacegroup": 132
}
]
}