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{
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"id": "mp-556437",
"created_at": "2022-09-04T14:48:27.578999Z",
"structure_string": "Gd40 S56 O4\n1.0\n-7.384708 7.384708 9.804177\n7.384708 -7.384708 9.804177\n7.384708 7.384708 -9.804177\nGd S O\n40 56 4\ndirect\n0.064507 0.926255 0.125464 Gd\n0.689044 0.314507 0.638252 Gd\n0.549373 0.699416 0.405099 Gd\n0.885172 0.614828 0.000000 Gd\n0.073745 0.199208 0.138252 Gd\n0.560956 0.699208 0.125464 Gd\n0.894274 0.799373 0.349957 Gd\n0.564507 0.439044 0.138252 Gd\n0.176255 0.814507 0.625464 Gd\n0.294317 0.144274 0.594901 Gd\n0.685493 0.323745 0.374536 Gd\n0.800792 0.939044 0.874536 Gd\n0.449208 0.823745 0.638252 Gd\n0.455683 0.105726 0.905099 Gd\n0.049373 0.644274 0.849957 Gd\n0.200627 0.550584 0.094901 Gd\n0.635172 0.135172 0.770344 Gd\n0.794317 0.199416 0.150043 Gd\n0.364828 0.864828 0.229656 Gd\n0.385172 0.385172 0.270344 Gd\n0.355726 0.205683 0.405099 Gd\n0.800584 0.950627 0.594901 Gd\n0.394274 0.044317 0.094901 Gd\n0.189044 0.550792 0.374536 Gd\n0.676255 0.050792 0.361748 Gd\n0.949416 0.299373 0.905099 Gd\n0.864828 0.635172 0.500000 Gd\n0.573745 0.435493 0.874536 Gd\n0.300792 0.426255 0.861748 Gd\n0.449416 0.544317 0.650043 Gd\n0.949208 0.310956 0.625464 Gd\n0.114828 0.114828 0.729656 Gd\n0.060956 0.935493 0.861748 Gd\n0.955683 0.050584 0.349957 Gd\n0.135172 0.364828 0.500000 Gd\n0.855726 0.450627 0.150043 Gd\n0.185493 0.810956 0.361748 Gd\n0.300584 0.705683 0.849957 Gd\n0.700627 0.605726 0.650043 Gd\n0.614828 0.885172 0.000000 Gd\n0.125000 0.226167 0.601167 S\n0.632659 0.915087 0.641153 S\n0.761130 0.604062 0.107335 S\n0.753273 0.145938 0.657068 S\n0.708915 0.687735 0.332957 S\n0.403795 0.011130 0.657068 S\n0.476066 0.258494 0.141153 S\n0.488870 0.096205 0.342932 S\n0.812265 0.791085 0.667043 S\n0.903795 0.246727 0.392665 S\n0.312265 0.645222 0.021180 S\n0.541085 0.374042 0.478820 S\n0.008494 0.367341 0.282428 S\n0.132659 0.491506 0.717572 S\n0.253273 0.596205 0.607335 S\n0.854778 0.187735 0.978820 S\n0.165087 0.382659 0.141153 S\n0.665087 0.523934 0.782428 S\n0.773833 0.375000 0.898833 S\n0.996727 0.104062 0.842932 S\n0.625000 0.023833 0.898833 S\n0.854062 0.511130 0.607335 S\n0.125958 0.958915 0.521180 S\n0.346205 0.238870 0.842932 S\n0.395938 0.503273 0.157068 S\n0.273833 0.375000 0.398833 S\n0.208915 0.875958 0.021180 S\n0.508494 0.226066 0.641153 S\n0.741506 0.882659 0.217572 S\n0.125000 0.726167 0.101167 S\n0.124042 0.145222 0.332957 S\n0.625000 0.523833 0.398833 S\n0.261130 0.153795 0.157068 S\n0.476167 0.875000 0.101167 S\n0.437735 0.604778 0.478820 S\n0.846205 0.003273 0.107335 S\n0.241506 0.023934 0.858847 S\n0.273934 0.991506 0.358847 S\n0.895222 0.062265 0.521180 S\n0.895938 0.738870 0.892665 S\n0.988870 0.645938 0.392665 S\n0.041085 0.562265 0.167043 S\n0.937735 0.458915 0.832957 S\n0.354062 0.746727 0.342932 S\n0.976066 0.834913 0.217572 S\n0.773934 0.415087 0.282428 S\n0.624042 0.291085 0.978820 S\n0.617341 0.758494 0.782428 S\n0.084913 0.726066 0.717572 S\n0.976167 0.875000 0.601167 S\n0.625958 0.104778 0.167043 S\n0.395222 0.874042 0.832957 S\n0.584913 0.867341 0.358847 S\n0.117341 0.334913 0.858847 S\n0.354778 0.375958 0.667043 S\n0.496727 0.653795 0.892665 S\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Gd",
"S",
"O"
],
"chemical_system": "Gd-O-S",
"density": 6.327754259575231,
"density_atomic": 0.04675867655639125,
"volume": 2138.640512620142,
"volume_molar": 12.879194202037052,
"formula_full": "Gd40 S56 O4",
"formula_reduced": "Gd10S14O",
"formula_anonymous": "AB10C14",
"energy": -1062.40993172,
"energy_per_atom": -10.6240993172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.49393172,
"band_gap": 1.1242,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 279.9888876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.961000Z",
"spacegroup": 142
}
]
}