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{
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{
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{
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{
"id": "mp-1039623",
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"structure_string": "Rb1 Mg30 Sb1 O32\n1.0\n8.675628 0.000000 0.000000\n0.000000 8.675628 0.000000\n0.000000 0.000000 8.748379\nRb Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.259702 0.245390 Mg\n0.000000 0.259702 0.754610 Mg\n0.000000 0.740298 0.245390 Mg\n0.000000 0.740298 0.754610 Mg\n0.500000 0.251097 0.248747 Mg\n0.500000 0.251097 0.751253 Mg\n0.500000 0.748903 0.248747 Mg\n0.500000 0.748903 0.751253 Mg\n0.259702 0.000000 0.245390 Mg\n0.259702 0.000000 0.754610 Mg\n0.251097 0.500000 0.248747 Mg\n0.251097 0.500000 0.751253 Mg\n0.740298 0.000000 0.245390 Mg\n0.740298 0.000000 0.754610 Mg\n0.748903 0.500000 0.248747 Mg\n0.748903 0.500000 0.751253 Mg\n0.253695 0.253695 0.000000 Mg\n0.255794 0.255794 0.500000 Mg\n0.253695 0.746305 0.000000 Mg\n0.255794 0.744206 0.500000 Mg\n0.746305 0.253695 0.000000 Mg\n0.744206 0.255794 0.500000 Mg\n0.746305 0.746305 0.000000 Mg\n0.744206 0.744206 0.500000 Mg\n0.000000 0.000000 0.500000 Sb\n0.279767 0.000000 0.000000 O\n0.265542 0.000000 0.500000 O\n0.256055 0.500000 0.000000 O\n0.253226 0.500000 0.500000 O\n0.720233 0.000000 0.000000 O\n0.734458 0.000000 0.500000 O\n0.743945 0.500000 0.000000 O\n0.746774 0.500000 0.500000 O\n0.249284 0.249284 0.250377 O\n0.249284 0.249284 0.749623 O\n0.249284 0.750716 0.250377 O\n0.249284 0.750716 0.749623 O\n0.750716 0.249284 0.250377 O\n0.750716 0.249284 0.749623 O\n0.750716 0.750716 0.250377 O\n0.750716 0.750716 0.749623 O\n0.000000 0.000000 0.263905 O\n0.000000 0.000000 0.736095 O\n0.000000 0.500000 0.254541 O\n0.000000 0.500000 0.745459 O\n0.500000 0.000000 0.254541 O\n0.500000 0.000000 0.745459 O\n0.500000 0.500000 0.251661 O\n0.500000 0.500000 0.748339 O\n0.000000 0.279767 0.000000 O\n0.000000 0.265542 0.500000 O\n0.000000 0.720233 0.000000 O\n0.000000 0.734458 0.500000 O\n0.500000 0.256055 0.000000 O\n0.500000 0.253226 0.500000 O\n0.500000 0.743945 0.000000 O\n0.500000 0.746774 0.500000 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:26.360705Z",
"structure_string": "Na4 C1 O4\n1.0\n4.302425 -3.128275 0.000000\n4.302425 3.128275 0.000000\n2.027870 0.000000 4.917795\nNa C O\n4 1 4\ndirect\n0.573234 0.055448 0.573234 Na\n0.573234 0.573234 0.055448 Na\n0.055448 0.573234 0.573234 Na\n0.177139 0.177139 0.177139 Na\n0.960203 0.960203 0.960203 C\n0.843087 0.843087 0.843087 O\n0.752469 0.128412 0.128412 O\n0.128412 0.128412 0.752469 O\n0.128412 0.752469 0.128412 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.1069556248641375,
"density_atomic": 0.06798668415827545,
"volume": 132.3788637646701,
"volume_molar": 8.857823902663409,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy": -49.01105642,
"energy_per_atom": -5.445672935555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.26305642,
"band_gap": 1.5419,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.574000Z",
"spacegroup": 160
},
{
"id": "mp-769039",
"created_at": "2022-09-04T14:39:18.675112Z",
"structure_string": "Dy6 Te3 O18\n1.0\n4.591050 -7.951931 0.000000\n4.591050 7.951931 0.000000\n0.000000 0.000000 5.216427\nDy Te O\n6 3 18\ndirect\n0.000000 0.620864 0.000000 Dy\n0.000000 0.283335 0.500000 Dy\n0.379136 0.379136 0.000000 Dy\n0.283335 0.000000 0.500000 Dy\n0.716665 0.716665 0.500000 Dy\n0.620864 0.000000 0.000000 Dy\n0.333333 0.666667 0.504007 Te\n0.000000 0.000000 0.000000 Te\n0.666667 0.333333 0.495993 Te\n0.079309 0.879102 0.789369 O\n0.223340 0.759146 0.290224 O\n0.133150 0.543012 0.717575 O\n0.409862 0.866850 0.717575 O\n0.240854 0.464194 0.290224 O\n0.120898 0.200208 0.789369 O\n0.200208 0.120898 0.210631 O\n0.535806 0.776660 0.290224 O\n0.456988 0.590138 0.717575 O\n0.799792 0.920691 0.789369 O\n0.464194 0.240854 0.709776 O\n0.590138 0.456988 0.282425 O\n0.543012 0.133150 0.282425 O\n0.776660 0.535806 0.709776 O\n0.920691 0.799792 0.210631 O\n0.759146 0.223340 0.709776 O\n0.866850 0.409862 0.282425 O\n0.879102 0.079309 0.210631 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Dy",
"Te",
"O"
],
"chemical_system": "Dy-O-Te",
"density": 7.175225429470277,
"density_atomic": 0.07088853623964829,
"volume": 380.8796376994278,
"volume_molar": 8.495225151273173,
"formula_full": "Dy6 Te3 O18",
"formula_reduced": "Dy2TeO6",
"formula_anonymous": "AB2C6",
"energy": -207.65455346,
"energy_per_atom": -7.690909387407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.28855346,
"band_gap": 3.0392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.574000Z",
"spacegroup": 150
}
]
}