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{
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{
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{
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"structure_string": "Li2 V1 F6\n1.0\n2.473430 -4.284106 0.000000\n2.473430 4.284106 0.000000\n0.000000 0.000000 4.504722\nLi V F\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.686878 0.247358 F\n0.313122 0.000000 0.752642 F\n0.686878 0.686878 0.752642 F\n0.313122 0.313122 0.247358 F\n0.686878 0.000000 0.247358 F\n0.000000 0.313122 0.752642 F\n",
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{
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{
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"id": "mp-1206112",
"created_at": "2022-09-04T14:39:10.439688Z",
"structure_string": "Sm2 Si3 Ir3\n1.0\n2.806444 0.000000 0.000000\n0.000000 2.806444 0.000000\n0.000000 0.000000 20.507584\nSm Si Ir\n2 3 3\ndirect\n0.500000 0.500000 0.758548 Sm\n0.500000 0.500000 0.241452 Sm\n0.500000 0.500000 0.387930 Si\n0.500000 0.500000 0.612070 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.109813 Ir\n0.500000 0.500000 0.890187 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sm",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Sm",
"density": 9.886184506431933,
"density_atomic": 0.049529361169591,
"volume": 161.52035501947222,
"volume_molar": 12.158728919155429,
"formula_full": "Sm2 Si3 Ir3",
"formula_reduced": "Sm2(SiIr)3",
"formula_anonymous": "A2B3C3",
"energy": -46.61414488,
"energy_per_atom": -5.82676811,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.61414488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0328884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.310000Z",
"spacegroup": 123
},
{
"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
}
]
}