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{
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"structure_string": "Li4 Sc4 Si8 O24\n1.0\n9.062025 0.000000 0.000000\n0.000000 5.398631 0.000000\n0.000000 1.900798 9.308382\nLi Sc Si O\n4 4 8 24\ndirect\n0.999886 0.991905 0.247247 Li\n0.500114 0.491905 0.247247 Li\n0.000114 0.008095 0.752753 Li\n0.499886 0.508095 0.752753 Li\n0.857977 0.489630 0.250543 Sc\n0.357977 0.010370 0.749457 Sc\n0.142023 0.510370 0.749457 Sc\n0.642023 0.989630 0.250543 Sc\n0.663619 0.220958 0.547974 Si\n0.163619 0.279042 0.452026 Si\n0.336381 0.779042 0.452026 Si\n0.836381 0.720958 0.547974 Si\n0.164083 0.739022 0.048941 Si\n0.664083 0.760978 0.951059 Si\n0.835917 0.260978 0.951059 Si\n0.335917 0.239022 0.048941 Si\n0.769963 0.432716 0.600425 O\n0.730037 0.932716 0.600425 O\n0.230037 0.567284 0.399575 O\n0.269963 0.067284 0.399575 O\n0.505157 0.234832 0.624856 O\n0.005157 0.265168 0.375144 O\n0.494843 0.765168 0.375144 O\n0.994843 0.734832 0.624856 O\n0.333027 0.295939 0.871511 O\n0.833027 0.204061 0.128489 O\n0.666973 0.704061 0.128489 O\n0.166973 0.795939 0.871511 O\n0.498305 0.209268 0.120944 O\n0.998305 0.290732 0.879056 O\n0.501695 0.790732 0.879056 O\n0.001695 0.709268 0.120944 O\n0.262211 0.480746 0.105558 O\n0.762211 0.019254 0.894442 O\n0.737789 0.519254 0.894442 O\n0.237789 0.980746 0.105558 O\n0.664229 0.279013 0.370138 O\n0.164229 0.220987 0.629862 O\n0.335771 0.720987 0.629862 O\n0.835771 0.779013 0.370138 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Sc",
"Si",
"O"
],
"chemical_system": "Li-O-Sc-Si",
"density": 2.9764120238543703,
"density_atomic": 0.08783687847192886,
"volume": 455.38958915512126,
"volume_molar": 6.856050516326775,
"formula_full": "Li4 Sc4 Si8 O24",
"formula_reduced": "LiSc(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -328.75137715,
"energy_per_atom": -8.21878442875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.26337715,
"band_gap": 4.783799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.763000Z",
"spacegroup": 14
},
{
"id": "mp-1020712",
"created_at": "2022-09-04T14:46:27.550256Z",
"structure_string": "Zn4 Si4 N8\n1.0\n5.068735 0.000000 0.000000\n0.000000 5.291188 0.000000\n0.000000 0.000000 6.312696\nZn Si N\n4 4 8\ndirect\n0.994462 0.916974 0.375937 Zn\n0.494462 0.083026 0.624063 Zn\n0.494462 0.583026 0.875937 Zn\n0.994462 0.416974 0.124063 Zn\n0.493875 0.571974 0.374925 Si\n0.993875 0.428026 0.625075 Si\n0.993875 0.928026 0.874925 Si\n0.493875 0.071974 0.125075 Si\n0.148651 0.555731 0.401751 N\n0.648651 0.444269 0.598249 N\n0.648651 0.944269 0.901751 N\n0.148651 0.055731 0.098249 N\n0.089012 0.609037 0.847141 N\n0.589012 0.390963 0.152859 N\n0.589012 0.890963 0.347141 N\n0.089012 0.109037 0.652859 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Si",
"N"
],
"chemical_system": "N-Si-Zn",
"density": 4.767008753124058,
"density_atomic": 0.09450446506074385,
"volume": 169.30416980526596,
"volume_molar": 6.372334636389083,
"formula_full": "Zn4 Si4 N8",
"formula_reduced": "ZnSiN2",
"formula_anonymous": "ABC2",
"energy": -108.83339908,
"energy_per_atom": -6.8020874425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.94539908,
"band_gap": 3.1944,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.514000Z",
"spacegroup": 33
}
]
}