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{
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"structure_string": "Mn3 Fe2 Co1 P6 O24\n1.0\n7.286332 -4.267521 0.000000\n7.286332 4.267521 0.000000\n4.786894 0.000000 6.956149\nMn Fe Co P O\n3 2 1 6 24\ndirect\n0.641336 0.641336 0.641336 Mn\n0.858773 0.858773 0.858773 Mn\n0.358027 0.358027 0.358027 Mn\n0.000959 0.000959 0.000959 Fe\n0.499263 0.499263 0.499263 Fe\n0.140357 0.140357 0.140357 Co\n0.960651 0.248383 0.539588 P\n0.539588 0.960651 0.248383 P\n0.248383 0.539588 0.960651 P\n0.752160 0.458328 0.039673 P\n0.458328 0.039673 0.752160 P\n0.039673 0.752160 0.458328 P\n0.509903 0.117730 0.310973 O\n0.310973 0.509903 0.117730 O\n0.117730 0.310973 0.509903 O\n0.941407 0.089122 0.743645 O\n0.991090 0.186147 0.383030 O\n0.758977 0.412871 0.557956 O\n0.743645 0.941407 0.089122 O\n0.557956 0.758977 0.412871 O\n0.813114 0.617314 0.007571 O\n0.412871 0.557956 0.758977 O\n0.915880 0.257963 0.055447 O\n0.617314 0.007571 0.813114 O\n0.383030 0.991090 0.186147 O\n0.089122 0.743645 0.941407 O\n0.586669 0.445602 0.237855 O\n0.186147 0.383030 0.991090 O\n0.445602 0.237855 0.586669 O\n0.257963 0.055447 0.915880 O\n0.237855 0.586669 0.445602 O\n0.007571 0.813114 0.617314 O\n0.055447 0.915880 0.257963 O\n0.883131 0.683483 0.495622 O\n0.683483 0.495622 0.883131 O\n0.495622 0.883131 0.683483 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.4748940990613413,
"density_atomic": 0.08321833193234936,
"volume": 432.5969911204837,
"volume_molar": 7.236555480222286,
"formula_full": "Mn3 Fe2 Co1 P6 O24",
"formula_reduced": "Mn3Fe2Co(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.46450495,
"energy_per_atom": -7.874014026388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.82250495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.241000Z",
"spacegroup": 146
},
{
"id": "mp-1179664",
"created_at": "2022-09-04T14:39:38.111582Z",
"structure_string": "V8 Hg8 O28\n1.0\n3.457299 0.000000 0.000000\n0.000000 19.266052 0.000000\n0.000000 0.000000 12.002204\nV Hg O\n8 8 28\ndirect\n0.250000 0.702017 0.464892 V\n0.750000 0.048387 0.067480 V\n0.250000 0.451613 0.567480 V\n0.250000 0.951613 0.932520 V\n0.750000 0.797983 0.964892 V\n0.750000 0.548387 0.432520 V\n0.750000 0.297983 0.535108 V\n0.250000 0.202017 0.035108 V\n0.250000 0.403743 0.800256 Hg\n0.750000 0.596257 0.199744 Hg\n0.250000 0.903743 0.699744 Hg\n0.750000 0.096257 0.300256 Hg\n0.250000 0.291121 0.233064 Hg\n0.250000 0.791121 0.266936 Hg\n0.750000 0.208879 0.733064 Hg\n0.750000 0.708879 0.766936 Hg\n0.250000 0.482660 0.113902 O\n0.750000 0.490652 0.576824 O\n0.250000 0.710326 0.633617 O\n0.250000 0.776796 0.574038 O\n0.250000 0.251910 0.622653 O\n0.250000 0.361000 0.516076 O\n0.750000 0.789674 0.133617 O\n0.250000 0.009348 0.076824 O\n0.750000 0.248090 0.122653 O\n0.750000 0.139000 0.016076 O\n0.750000 0.223204 0.425962 O\n0.250000 0.509348 0.423176 O\n0.250000 0.276796 0.925962 O\n0.250000 0.982660 0.386098 O\n0.750000 0.517340 0.886098 O\n0.750000 0.574878 0.935072 O\n0.750000 0.074878 0.564928 O\n0.750000 0.723204 0.074038 O\n0.750000 0.289674 0.366383 O\n0.250000 0.210326 0.866383 O\n0.750000 0.639000 0.483924 O\n0.250000 0.861000 0.983924 O\n0.250000 0.925122 0.435072 O\n0.750000 0.017340 0.613902 O\n0.250000 0.751910 0.877347 O\n0.250000 0.425122 0.064928 O\n0.750000 0.748090 0.377347 O\n0.750000 0.990652 0.923176 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"V",
"Hg",
"O"
],
"chemical_system": "Hg-O-V",
"density": 5.110166522848526,
"density_atomic": 0.05503791886254665,
"volume": 799.4488329016749,
"volume_molar": 10.941803186708196,
"formula_full": "V8 Hg8 O28",
"formula_reduced": "V2Hg2O7",
"formula_anonymous": "A2B2C7",
"energy": -247.5540331,
"energy_per_atom": -5.626228025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -229.4460331,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 22.4107936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.888000Z",
"spacegroup": 62
}
]
}