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{
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{
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{
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"structure_string": "Li4 Co2 Cu2 O8\n1.0\n-2.861240 2.907804 4.103961\n2.861240 -2.907804 4.103961\n2.861240 2.907804 -4.103961\nLi Co Cu O\n4 2 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.269358 0.246075 0.023282 O\n0.264371 0.255494 0.491124 O\n0.722793 0.246075 0.476718 O\n0.264371 0.773247 0.008876 O\n0.735629 0.226753 0.991124 O\n0.277207 0.753925 0.523282 O\n0.735629 0.744506 0.508876 O\n0.730642 0.753925 0.976718 O\n",
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"created_at": "2022-09-04T14:39:07.326980Z",
"structure_string": "Sr6 Co6 N10\n1.0\n5.619590 -0.242861 -0.123811\n-0.945487 7.466454 -0.134342\n-1.996785 -3.116549 7.570286\nSr Co N\n6 6 10\ndirect\n0.771961 0.426979 0.596095 Sr\n0.228039 0.573021 0.403905 Sr\n0.666483 0.854993 0.885411 Sr\n0.333517 0.145007 0.114589 Sr\n0.698380 0.685919 0.228555 Sr\n0.301620 0.314081 0.771445 Sr\n0.905874 0.322738 0.986311 Co\n0.094126 0.677262 0.013689 Co\n0.675809 0.976681 0.588071 Co\n0.324191 0.023319 0.411929 Co\n0.083170 0.877659 0.697215 Co\n0.916830 0.122341 0.302785 Co\n0.934599 0.097443 0.809333 N\n0.065401 0.902557 0.190667 N\n0.732031 0.727161 0.554006 N\n0.267969 0.272839 0.445994 N\n0.758716 0.505507 0.912291 N\n0.241284 0.494493 0.087709 N\n0.335913 0.952372 0.605429 N\n0.664087 0.047628 0.394571 N\n0.181446 0.749014 0.843604 N\n0.818554 0.250986 0.156396 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Co",
"N"
],
"chemical_system": "Co-N-Sr",
"density": 5.438139346108325,
"density_atomic": 0.07067815073199148,
"volume": 311.2701700900899,
"volume_molar": 8.52051263032574,
"formula_full": "Sr6 Co6 N10",
"formula_reduced": "Sr3Co3N5",
"formula_anonymous": "A3B3C5",
"energy": -146.43740756000005,
"energy_per_atom": -6.65624579818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.82740756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1213735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.240000Z",
"spacegroup": 2
},
{
"id": "mp-776202",
"created_at": "2022-09-04T14:39:07.325210Z",
"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P-Sb",
"density": 3.527502698279455,
"density_atomic": 0.07940401145998474,
"volume": 453.3775981600378,
"volume_molar": 7.584176982084624,
"formula_full": "Cr2 Fe3 Sb1 P6 O24",
"formula_reduced": "Cr2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.18524031000004,
"energy_per_atom": -7.894034453055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.93124031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9437991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.452000Z",
"spacegroup": 146
}
]
}