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{
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{
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{
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{
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{
"id": "mp-1195263",
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"structure_string": "Ca8 Te8 O24\n1.0\n0.000000 6.551254 0.000000\n0.000000 0.000000 8.234910\n13.777608 0.000000 0.000000\nCa Te O\n8 8 24\ndirect\n0.390355 0.413037 0.073290 Ca\n0.609645 0.586963 0.573290 Ca\n0.390355 0.086963 0.573290 Ca\n0.609645 0.913037 0.073290 Ca\n0.888859 0.312263 0.135826 Ca\n0.111141 0.687737 0.635826 Ca\n0.888859 0.187737 0.635826 Ca\n0.111141 0.812263 0.135826 Ca\n0.409419 0.168860 0.265101 Te\n0.590581 0.831140 0.765101 Te\n0.409419 0.331140 0.765101 Te\n0.590581 0.668860 0.265101 Te\n0.912002 0.944207 0.442789 Te\n0.087998 0.055793 0.942789 Te\n0.912002 0.555793 0.942789 Te\n0.087998 0.444207 0.442789 Te\n0.206511 0.311561 0.216173 O\n0.793489 0.688439 0.716173 O\n0.206511 0.188439 0.716173 O\n0.793489 0.811561 0.216173 O\n0.564814 0.173902 0.146651 O\n0.435186 0.826098 0.646651 O\n0.564814 0.326098 0.646651 O\n0.435186 0.673902 0.146651 O\n0.290751 0.964613 0.245706 O\n0.709249 0.035387 0.745706 O\n0.290751 0.535387 0.745706 O\n0.709249 0.464613 0.245706 O\n0.704435 0.076817 0.495772 O\n0.295565 0.923183 0.995772 O\n0.704435 0.423183 0.995772 O\n0.295565 0.576817 0.495772 O\n0.068346 0.947343 0.559840 O\n0.931654 0.052657 0.059840 O\n0.068346 0.552657 0.059840 O\n0.931654 0.447343 0.559840 O\n0.802615 0.734306 0.459259 O\n0.197385 0.265694 0.959259 O\n0.802615 0.765694 0.959259 O\n0.197385 0.234306 0.459259 O\n",
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{
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"formula_anonymous": "ABC3",
"energy": -32.88912529,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.82812529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.311000Z",
"spacegroup": 221
},
{
"id": "mp-989628",
"created_at": "2022-09-04T14:46:08.393502Z",
"structure_string": "Y4 Re4 N12\n1.0\n4.874402 5.615968 0.000000\n-4.874402 5.615968 0.000000\n0.000000 2.516509 5.813470\nY Re N\n4 4 12\ndirect\n0.905614 0.094386 0.750000 Y\n0.094386 0.905614 0.250000 Y\n0.711316 0.288684 0.250000 Y\n0.288684 0.711316 0.750000 Y\n0.623307 0.794352 0.284621 Re\n0.205648 0.376693 0.215379 Re\n0.376693 0.205648 0.715379 Re\n0.794352 0.623307 0.784621 Re\n0.669342 0.636476 0.087327 N\n0.374321 0.867472 0.340982 N\n0.363524 0.330658 0.412673 N\n0.132528 0.625679 0.159018 N\n0.007121 0.219434 0.336632 N\n0.780566 0.992879 0.163368 N\n0.219434 0.007121 0.836632 N\n0.625679 0.132528 0.659018 N\n0.330658 0.363524 0.912673 N\n0.867472 0.374321 0.840982 N\n0.636476 0.669342 0.587327 N\n0.992879 0.780566 0.663368 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Re",
"N"
],
"chemical_system": "N-Re-Y",
"density": 6.618187348579105,
"density_atomic": 0.06283745634593918,
"volume": 318.28150219661916,
"volume_molar": 9.58368003766145,
"formula_full": "Y4 Re4 N12",
"formula_reduced": "YReN3",
"formula_anonymous": "ABC3",
"energy": -193.26581772,
"energy_per_atom": -9.663290886,
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"energy_uncorrected": -188.93381772,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0259579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.769000Z",
"spacegroup": 15
}
]
}