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{
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{
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"created_at": "2022-09-04T14:39:46.585234Z",
"structure_string": "Sr1 Ca1 Tb1 Nb1 O6\n1.0\n0.000000 -4.217702 -4.217702\n4.217702 -0.000000 -4.217702\n4.217702 -4.217702 0.000000\nSr Ca Tb Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 -0.000000 Nb\n0.762499 0.237501 0.237501 O\n0.237501 0.762499 0.762499 O\n0.762499 0.237501 0.762499 O\n0.237501 0.762499 0.237501 O\n0.762499 0.762499 0.237501 O\n0.237501 0.237501 0.762499 O\n",
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},
{
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"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.131553 5.291654 6.367406\n3.110025 5.410240 -6.474614\n-6.229162 0.077376 -6.415416\nMg Ag Pb O\n1 14 6 18\ndirect\n0.990825 0.126021 0.863623 Mg\n0.776057 0.198691 0.584589 Ag\n0.220140 0.407224 0.802440 Ag\n0.659479 0.826719 0.832293 Ag\n0.478086 0.996432 0.486218 Ag\n0.075320 0.833738 0.935515 Ag\n0.267357 0.762946 0.728461 Ag\n0.432653 0.581091 0.591679 Ag\n0.576337 0.418237 0.426717 Ag\n0.722385 0.260971 0.226457 Ag\n0.932232 0.066722 0.165188 Ag\n0.003229 0.507895 0.495890 Ag\n0.837320 0.658242 0.170885 Ag\n0.163740 0.831438 0.337699 Ag\n0.519536 0.503427 0.015512 Ag\n0.488843 0.158427 0.846831 Pb\n0.840959 0.490547 0.834969 Pb\n0.162131 0.170863 0.499139 Pb\n0.829102 0.832264 0.501868 Pb\n0.173887 0.491324 0.172084 Pb\n0.500701 0.832656 0.171037 Pb\n0.812477 0.229230 0.834368 O\n0.574953 0.444140 0.825083 O\n0.889133 0.104759 0.453247 O\n0.177427 0.160147 0.766440 O\n0.852057 0.777804 0.768946 O\n0.476554 0.878301 0.905065 O\n0.117662 0.544984 0.899507 O\n0.424603 0.183038 0.552950 O\n0.813863 0.563241 0.562561 O\n0.521579 0.087238 0.121776 O\n0.193064 0.440947 0.442531 O\n0.901188 0.475447 0.108816 O\n0.556295 0.811320 0.439467 O\n0.148242 0.233064 0.227635 O\n0.768967 0.840152 0.229080 O\n0.445551 0.562774 0.196158 O\n0.103699 0.899738 0.520710 O\n0.231790 0.762665 0.161127 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 7.92629952759596,
"density_atomic": 0.06072444587186594,
"volume": 642.2454653977991,
"volume_molar": 9.917160500249373,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -184.5221638,
"energy_per_atom": -4.731337533333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.1561638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.952000Z",
"spacegroup": 1
},
{
"id": "mp-1031159",
"created_at": "2022-09-04T14:43:22.651231Z",
"structure_string": "Na1 La1 Mg6 O8\n1.0\n9.089380 0.000000 0.000000\n-0.000000 4.517145 0.000000\n-0.000000 -0.000000 4.517145\nNa La Mg O\n1 1 6 8\ndirect\n0.500000 -0.000000 0.000000 Na\n-0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.278008 0.000000 0.500000 Mg\n0.721992 -0.000000 0.500000 Mg\n0.278008 0.500000 -0.000000 Mg\n0.721992 0.500000 0.000000 Mg\n0.257197 -0.000000 0.000000 O\n0.742803 0.000000 -0.000000 O\n0.248657 0.500000 0.500000 O\n0.751343 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"La",
"Mg",
"O"
],
"chemical_system": "La-Mg-Na-O",
"density": 3.9011684806757874,
"density_atomic": 0.08626957511029798,
"volume": 185.46515361346763,
"volume_molar": 6.9806078820957795,
"formula_full": "Na1 La1 Mg6 O8",
"formula_reduced": "NaLaMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -100.22666322,
"energy_per_atom": -6.26416645125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.73066322,
"band_gap": 3.777,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.299000Z",
"spacegroup": 123
}
]
}