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{
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{
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{
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{
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{
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"structure_string": "N4 Cl4 O4\n1.0\n6.100883 0.000000 0.000000\n0.000000 6.338951 0.000000\n0.000000 4.108333 6.450630\nN Cl O\n4 4 4\ndirect\n0.157542 0.766583 0.646191 N\n0.657542 0.233417 0.853809 N\n0.842458 0.233417 0.353809 N\n0.342458 0.766583 0.146191 N\n0.629204 0.817233 0.916983 Cl\n0.129204 0.182767 0.583017 Cl\n0.370796 0.182767 0.083017 Cl\n0.870796 0.817233 0.416983 Cl\n0.322805 0.732160 0.596667 O\n0.822805 0.267840 0.903333 O\n0.677195 0.267840 0.403333 O\n0.177195 0.732160 0.096667 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.7428776294329364,
"density_atomic": 0.048102652261614066,
"volume": 249.46649375456587,
"volume_molar": 12.519352835780474,
"formula_full": "N4 Cl4 O4",
"formula_reduced": "NClO",
"formula_anonymous": "ABC",
"energy": -65.14344921,
"energy_per_atom": -5.4286207675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.93944921000001,
"band_gap": 1.7027,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.376000Z",
"spacegroup": 14
},
{
"id": "mp-583553",
"created_at": "2022-09-04T14:48:30.720837Z",
"structure_string": "Mo24 Pb4 Cl56\n1.0\n13.086287 0.000000 0.000000\n0.000000 13.086287 0.000000\n0.000000 0.000000 13.086287\nMo Pb Cl\n24 4 56\ndirect\n0.787333 0.115385 0.279010 Mo\n0.279010 0.787333 0.115385 Mo\n0.615385 0.220990 0.287333 Mo\n0.115385 0.720990 0.212667 Mo\n0.720990 0.212667 0.115385 Mo\n0.884615 0.720990 0.787333 Mo\n0.384615 0.220990 0.712667 Mo\n0.220990 0.287333 0.615385 Mo\n0.720990 0.787333 0.884615 Mo\n0.787333 0.884615 0.720990 Mo\n0.615385 0.779010 0.712667 Mo\n0.779010 0.712667 0.615385 Mo\n0.712667 0.384615 0.220990 Mo\n0.884615 0.279010 0.212667 Mo\n0.779010 0.287333 0.384615 Mo\n0.287333 0.615385 0.220990 Mo\n0.712667 0.615385 0.779010 Mo\n0.220990 0.712667 0.384615 Mo\n0.279010 0.212667 0.884615 Mo\n0.115385 0.279010 0.787333 Mo\n0.287333 0.384615 0.779010 Mo\n0.384615 0.779010 0.287333 Mo\n0.212667 0.884615 0.279010 Mo\n0.212667 0.115385 0.720990 Mo\n0.750000 0.750000 0.250000 Pb\n0.250000 0.250000 0.250000 Pb\n0.250000 0.750000 0.750000 Pb\n0.750000 0.250000 0.750000 Pb\n0.939552 0.678055 0.158908 Cl\n0.938526 0.813636 0.629642 Cl\n0.186364 0.629642 0.061474 Cl\n0.561474 0.313636 0.129642 Cl\n0.178055 0.658908 0.560448 Cl\n0.841092 0.939552 0.321945 Cl\n0.061474 0.186364 0.629642 Cl\n0.560448 0.821945 0.341092 Cl\n0.321945 0.841092 0.939552 Cl\n0.686364 0.870358 0.561474 Cl\n0.439552 0.821945 0.658908 Cl\n0.313636 0.870358 0.438526 Cl\n0.114635 0.885365 0.114635 Cl\n0.629642 0.061474 0.186364 Cl\n0.614635 0.614635 0.614635 Cl\n0.686364 0.129642 0.438526 Cl\n0.370358 0.938526 0.186364 Cl\n0.341092 0.560448 0.821945 Cl\n0.439552 0.178055 0.341092 Cl\n0.885365 0.114635 0.114635 Cl\n0.129642 0.438526 0.686364 Cl\n0.821945 0.341092 0.560448 Cl\n0.438526 0.686364 0.129642 Cl\n0.060448 0.321945 0.158908 Cl\n0.178055 0.341092 0.439552 Cl\n0.438526 0.313636 0.870358 Cl\n0.370358 0.061474 0.813636 Cl\n0.821945 0.658908 0.439552 Cl\n0.114635 0.114635 0.885365 Cl\n0.158908 0.060448 0.321945 Cl\n0.678055 0.158908 0.939552 Cl\n0.186364 0.370358 0.938526 Cl\n0.939552 0.321945 0.841092 Cl\n0.813636 0.370358 0.061474 Cl\n0.885365 0.885365 0.885365 Cl\n0.870358 0.438526 0.313636 Cl\n0.129642 0.561474 0.313636 Cl\n0.560448 0.178055 0.658908 Cl\n0.061474 0.813636 0.370358 Cl\n0.658908 0.439552 0.821945 Cl\n0.561474 0.686364 0.870358 Cl\n0.313636 0.129642 0.561474 Cl\n0.870358 0.561474 0.686364 Cl\n0.158908 0.939552 0.678055 Cl\n0.060448 0.678055 0.841092 Cl\n0.841092 0.060448 0.678055 Cl\n0.341092 0.439552 0.178055 Cl\n0.614635 0.385365 0.385365 Cl\n0.678055 0.841092 0.060448 Cl\n0.321945 0.158908 0.060448 Cl\n0.629642 0.938526 0.813636 Cl\n0.658908 0.560448 0.178055 Cl\n0.385365 0.385365 0.614635 Cl\n0.385365 0.614635 0.385365 Cl\n0.938526 0.186364 0.370358 Cl\n0.813636 0.629642 0.938526 Cl\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mo",
"Pb",
"Cl"
],
"chemical_system": "Cl-Mo-Pb",
"density": 3.791334529384044,
"density_atomic": 0.03748262205486595,
"volume": 2241.038523853622,
"volume_molar": 16.066487427653726,
"formula_full": "Mo24 Pb4 Cl56",
"formula_reduced": "Mo6PbCl14",
"formula_anonymous": "AB6C14",
"energy": -495.28897327,
"energy_per_atom": -5.896297300833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.90497327,
"band_gap": 2.6058000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.157000Z",
"spacegroup": 201
}
]
}