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{
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{
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"structure_string": "Ca4 Al2 Mo2 O10\n1.0\n2.967028 7.707604 0.000000\n-2.967028 7.707604 0.000000\n0.000000 1.924344 5.316070\nCa Al Mo O\n4 2 2 10\ndirect\n0.656103 0.074553 0.921722 Ca\n0.921173 0.348270 0.582313 Ca\n0.348270 0.921173 0.082313 Ca\n0.074553 0.656103 0.421722 Ca\n0.333590 0.671032 0.707490 Al\n0.671032 0.333590 0.207490 Al\n0.499768 0.001742 0.503732 Mo\n0.001742 0.499768 0.003732 Mo\n0.423080 0.584305 0.394503 O\n0.584305 0.423080 0.894503 O\n0.724957 0.074125 0.327614 O\n0.273028 0.929701 0.686299 O\n0.074125 0.724957 0.827614 O\n0.929701 0.273028 0.186299 O\n0.794632 0.669782 0.703125 O\n0.332460 0.207008 0.804331 O\n0.207008 0.332460 0.304331 O\n0.669782 0.794632 0.203125 O\n",
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{
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{
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"structure_string": "Ce1 In3\n1.0\n4.707620 0.000000 0.000000\n0.000000 4.707620 0.000000\n0.000000 0.000000 4.707620\nCe In\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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{
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"band_gap": 2.3373,
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"is_magnetic": false,
"total_magnetization": 0.0003688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.287000Z",
"spacegroup": 14
},
{
"id": "mp-1209225",
"created_at": "2022-09-04T14:40:42.356598Z",
"structure_string": "Rb4 Nd4 F16\n1.0\n3.798277 0.000000 0.000000\n0.000000 6.440739 0.000000\n0.000000 0.000000 16.362729\nRb Nd F\n4 4 16\ndirect\n0.250000 0.725925 0.699830 Rb\n0.750000 0.274075 0.300170 Rb\n0.750000 0.774075 0.199830 Rb\n0.250000 0.225925 0.800170 Rb\n0.250000 0.251177 0.057639 Nd\n0.750000 0.748823 0.942361 Nd\n0.750000 0.248823 0.557639 Nd\n0.250000 0.751177 0.442361 Nd\n0.250000 0.612861 0.870894 F\n0.750000 0.387139 0.129106 F\n0.750000 0.887139 0.370894 F\n0.250000 0.112861 0.629106 F\n0.250000 0.629908 0.035527 F\n0.750000 0.370092 0.964473 F\n0.750000 0.870092 0.535527 F\n0.250000 0.129908 0.464473 F\n0.250000 0.500722 0.554337 F\n0.750000 0.499278 0.445663 F\n0.750000 0.999278 0.054337 F\n0.250000 0.000722 0.945663 F\n0.250000 0.597532 0.314669 F\n0.750000 0.402468 0.685331 F\n0.750000 0.902468 0.814669 F\n0.250000 0.097532 0.185331 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Nd",
"F"
],
"chemical_system": "F-Nd-Rb",
"density": 5.072608021037989,
"density_atomic": 0.05995607164556824,
"volume": 400.2930702644526,
"volume_molar": 10.044255059937932,
"formula_full": "Rb4 Nd4 F16",
"formula_reduced": "RbNdF4",
"formula_anonymous": "ABC4",
"energy": -148.53922848,
"energy_per_atom": -6.18913452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.14722848,
"band_gap": 6.8626000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.504000Z",
"spacegroup": 62
},
{
"id": "mp-1206508",
"created_at": "2022-09-04T14:40:42.364501Z",
"structure_string": "Pr2 Mn1 Sb3\n1.0\n9.491250 0.000000 0.000000\n0.000000 9.491250 0.000000\n0.000000 0.000000 41.415966\nPr Mn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243044 Pr\n0.500000 0.500000 0.756956 Pr\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.691121 Sb\n0.500000 0.500000 0.308879 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Mn",
"Sb"
],
"chemical_system": "Mn-Pr-Sb",
"density": 0.31245840886800474,
"density_atomic": 0.0016081873038372738,
"volume": 3730.9086980623974,
"volume_molar": 374.46762237400156,
"formula_full": "Pr2 Mn1 Sb3",
"formula_reduced": "Pr2MnSb3",
"formula_anonymous": "AB2C3",
"energy": -17.26462318,
"energy_per_atom": -2.877437196666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.68862318,
"band_gap": 0.0945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9794876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.279000Z",
"spacegroup": 123
}
]
}