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{
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{
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{
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"id": "mp-4647",
"created_at": "2022-09-04T14:48:22.400350Z",
"structure_string": "K3 Cu8 Se6\n1.0\n1.993225 9.009660 0.000000\n-1.993225 9.009660 0.000000\n0.000000 2.660600 9.767242\nK Cu Se\n3 8 6\ndirect\n0.690657 0.690657 0.699044 K\n0.500000 0.500000 0.000000 K\n0.309343 0.309343 0.300956 K\n0.104552 0.104552 0.217316 Cu\n0.517024 0.517024 0.362654 Cu\n0.895448 0.895448 0.782684 Cu\n0.079030 0.079030 0.472275 Cu\n0.920970 0.920970 0.527725 Cu\n0.697742 0.697742 0.088724 Cu\n0.482976 0.482976 0.637346 Cu\n0.302258 0.302258 0.911276 Cu\n0.039162 0.039162 0.715597 Se\n0.656872 0.656872 0.353395 Se\n0.343128 0.343128 0.646605 Se\n0.960838 0.960838 0.284403 Se\n0.841271 0.841271 0.024263 Se\n0.158729 0.158729 0.975737 Se\n",
"nsites": 17,
"nelements": 3,
"elements": [
"K",
"Cu",
"Se"
],
"chemical_system": "Cu-K-Se",
"density": 5.204118827360504,
"density_atomic": 0.04845987054265884,
"volume": 350.8057246053729,
"volume_molar": 12.42706737051383,
"formula_full": "K3 Cu8 Se6",
"formula_reduced": "K3(Cu4Se3)2",
"formula_anonymous": "A3B6C8",
"energy": -67.71193763,
"energy_per_atom": -3.983055154705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.87993763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.047000Z",
"spacegroup": 12
},
{
"id": "mp-12436",
"created_at": "2022-09-04T14:48:22.569467Z",
"structure_string": "Rb8 Mn8 S12 O48\n1.0\n10.357462 0.000000 0.000000\n0.000000 10.357462 0.000000\n0.000000 0.000000 10.357462\nRb Mn S O\n8 8 12 48\ndirect\n0.799275 0.700725 0.299275 Rb\n0.700725 0.299275 0.799275 Rb\n0.299275 0.799275 0.700725 Rb\n0.200725 0.200725 0.200725 Rb\n0.433933 0.433933 0.433933 Rb\n0.933933 0.066067 0.566067 Rb\n0.066067 0.566067 0.933933 Rb\n0.566067 0.933933 0.066067 Rb\n0.914826 0.914826 0.914826 Mn\n0.585174 0.085174 0.414826 Mn\n0.085174 0.414826 0.585174 Mn\n0.414826 0.585174 0.085174 Mn\n0.654270 0.654270 0.654270 Mn\n0.154270 0.845730 0.345730 Mn\n0.845730 0.345730 0.154270 Mn\n0.345730 0.154270 0.845730 Mn\n0.626038 0.968018 0.731506 S\n0.126038 0.531982 0.268494 S\n0.373962 0.468018 0.768494 S\n0.531982 0.268494 0.126038 S\n0.768494 0.373962 0.468018 S\n0.268494 0.126038 0.531982 S\n0.968018 0.731506 0.626038 S\n0.731506 0.626038 0.968018 S\n0.468018 0.768494 0.373962 S\n0.031982 0.231506 0.873962 S\n0.231506 0.873962 0.031982 S\n0.873962 0.031982 0.231506 S\n0.651418 0.002639 0.594773 O\n0.151418 0.497361 0.405227 O\n0.348582 0.502639 0.905227 O\n0.497361 0.405227 0.151418 O\n0.905227 0.348582 0.502639 O\n0.405227 0.151418 0.497361 O\n0.002639 0.594773 0.651418 O\n0.594773 0.651418 0.002639 O\n0.502639 0.905227 0.348582 O\n0.997361 0.094773 0.848582 O\n0.094773 0.848582 0.997361 O\n0.848582 0.997361 0.094773 O\n0.582206 0.830849 0.741802 O\n0.082206 0.669151 0.258198 O\n0.417794 0.330849 0.758198 O\n0.669151 0.258198 0.082206 O\n0.758198 0.417794 0.330849 O\n0.258198 0.082206 0.669151 O\n0.711291 0.474929 0.552934 O\n0.830849 0.741802 0.582206 O\n0.330849 0.758198 0.417794 O\n0.169151 0.241802 0.917794 O\n0.241802 0.917794 0.169151 O\n0.917794 0.169151 0.241802 O\n0.525071 0.052934 0.788709 O\n0.025071 0.447066 0.211291 O\n0.474929 0.552934 0.711291 O\n0.447066 0.211291 0.025071 O\n0.752467 0.012137 0.306736 O\n0.306736 0.752467 0.012137 O\n0.012137 0.306736 0.752467 O\n0.487863 0.693264 0.252467 O\n0.806736 0.747533 0.987863 O\n0.987863 0.806736 0.747533 O\n0.193264 0.247533 0.512137 O\n0.693264 0.252467 0.487863 O\n0.512137 0.193264 0.247533 O\n0.252467 0.487863 0.693264 O\n0.247533 0.512137 0.193264 O\n0.747533 0.987863 0.806736 O\n0.974929 0.947066 0.288709 O\n0.288709 0.974929 0.947066 O\n0.947066 0.288709 0.974929 O\n0.552934 0.711291 0.474929 O\n0.788709 0.525071 0.052934 O\n0.052934 0.788709 0.525071 O\n0.211291 0.025071 0.447066 O\n0.741802 0.582206 0.830849 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"S",
"O"
],
"chemical_system": "Mn-O-Rb-S",
"density": 3.4014251621438643,
"density_atomic": 0.06839959755397747,
"volume": 1111.1176486093311,
"volume_molar": 8.804351159007382,
"formula_full": "Rb8 Mn8 S12 O48",
"formula_reduced": "Rb2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -531.50774077,
"energy_per_atom": -6.9935229048684215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.18774077,
"band_gap": 4.4946,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.00022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.028000Z",
"spacegroup": 198
}
]
}