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"id": "mp-1020115",
"created_at": "2022-09-04T14:39:26.115044Z",
"structure_string": "Mg16 Si16 O48\n1.0\n8.964748 0.000000 0.000000\n0.000000 5.279397 0.000000\n0.000000 1.704058 18.610757\nMg Si O\n16 16 48\ndirect\n0.098154 0.566896 0.812888 Mg\n0.901846 0.066896 0.812888 Mg\n0.740253 0.561959 0.816218 Mg\n0.259747 0.061959 0.816218 Mg\n0.400371 0.186846 0.563584 Mg\n0.599629 0.686846 0.563584 Mg\n0.755447 0.185380 0.564088 Mg\n0.244553 0.685380 0.564088 Mg\n0.099612 0.819462 0.312380 Mg\n0.900388 0.319462 0.312380 Mg\n0.741057 0.817763 0.310845 Mg\n0.258943 0.317763 0.310845 Mg\n0.401581 0.758654 0.060575 Mg\n0.598419 0.258654 0.060575 Mg\n0.238281 0.265010 0.058439 Mg\n0.761719 0.765010 0.058439 Mg\n0.913682 0.354842 0.963165 Si\n0.086318 0.854842 0.963165 Si\n0.413410 0.469816 0.911073 Si\n0.586590 0.969816 0.911073 Si\n0.410710 0.804663 0.711204 Si\n0.589290 0.304663 0.711204 Si\n0.090823 0.278770 0.666865 Si\n0.909177 0.778770 0.666865 Si\n0.588810 0.073096 0.416088 Si\n0.411190 0.573096 0.416088 Si\n0.089698 0.106858 0.460778 Si\n0.910302 0.606858 0.460778 Si\n0.089961 0.528267 0.163858 Si\n0.910039 0.028267 0.163858 Si\n0.409924 0.052390 0.206474 Si\n0.590076 0.552390 0.206474 Si\n0.910553 0.380000 0.875101 O\n0.089447 0.880000 0.875101 O\n0.768952 0.451314 0.003785 O\n0.231048 0.951314 0.003785 O\n0.054007 0.543021 0.988554 O\n0.945993 0.043021 0.988554 O\n0.409915 0.444479 0.999118 O\n0.590085 0.944479 0.999118 O\n0.553566 0.281388 0.885763 O\n0.446434 0.781388 0.885763 O\n0.731453 0.874984 0.870257 O\n0.268547 0.374984 0.870257 O\n0.411390 0.834251 0.623404 O\n0.588610 0.334251 0.623404 O\n0.252612 0.770351 0.750996 O\n0.747388 0.270351 0.750996 O\n0.467578 0.080459 0.740918 O\n0.532422 0.580459 0.740918 O\n0.092096 0.251927 0.754881 O\n0.907904 0.751927 0.754881 O\n0.245874 0.354351 0.626130 O\n0.754126 0.854351 0.626130 O\n0.974263 0.512630 0.638042 O\n0.025737 0.012630 0.638042 O\n0.409126 0.541598 0.503914 O\n0.590874 0.041598 0.503914 O\n0.741422 0.118072 0.371985 O\n0.258578 0.618072 0.371985 O\n0.462775 0.291807 0.388812 O\n0.537225 0.791807 0.388812 O\n0.092957 0.131128 0.372666 O\n0.907043 0.631128 0.372666 O\n0.758632 0.517598 0.502806 O\n0.241368 0.017598 0.502806 O\n0.036260 0.384435 0.488061 O\n0.963740 0.884435 0.488061 O\n0.089697 0.508235 0.251575 O\n0.910303 0.008235 0.251575 O\n0.752064 0.058253 0.123396 O\n0.247936 0.558253 0.123396 O\n0.030114 0.255038 0.133698 O\n0.969886 0.755038 0.133698 O\n0.407727 0.072805 0.118800 O\n0.592273 0.572805 0.118800 O\n0.254926 0.018567 0.249665 O\n0.745074 0.518567 0.249665 O\n0.469132 0.326642 0.235152 O\n0.530868 0.826642 0.235152 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.0280808349740247,
"density_atomic": 0.0908246098772756,
"volume": 880.8185370473699,
"volume_molar": 6.6305165176456695,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -607.85505544,
"energy_per_atom": -7.598188193,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.87905544,
"band_gap": 4.535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.585000Z",
"spacegroup": 7
},
{
"id": "mp-1184935",
"created_at": "2022-09-04T14:39:31.176178Z",
"structure_string": "K1 Pb1 O3\n1.0\n4.360784 0.000000 0.000000\n0.000000 4.360784 0.000000\n0.000000 0.000000 4.360784\nK Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Pb",
"O"
],
"chemical_system": "K-O-Pb",
"density": 5.893054640887403,
"density_atomic": 0.06029430279677021,
"volume": 82.92657461938236,
"volume_molar": 9.987910102051282,
"formula_full": "K1 Pb1 O3",
"formula_reduced": "KPbO3",
"formula_anonymous": "ABC3",
"energy": -25.68813263,
"energy_per_atom": -5.137626526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.62713263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0255598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.593000Z",
"spacegroup": 221
}
]
}