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{
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{
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{
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"structure_string": "Li8 Mg2 Ni6 O16\n1.0\n-2.891920 5.010531 -0.002664\n-8.713659 -5.032740 -0.056498\n2.922591 -1.654976 4.795572\nLi Mg Ni O\n8 2 6 16\ndirect\n0.500018 0.999993 0.500014 Li\n0.999985 0.500003 0.499997 Li\n0.000002 0.999995 0.500010 Li\n0.499979 0.500007 0.499991 Li\n0.243674 0.745854 0.500967 Li\n0.756328 0.254145 0.499060 Li\n0.741889 0.754801 0.498356 Li\n0.258113 0.245171 0.501652 Li\n0.747903 0.749950 0.999602 Mg\n0.252107 0.250048 0.000413 Mg\n0.245712 0.749976 0.999717 Ni\n0.754222 0.249987 0.000251 Ni\n0.999956 0.500030 0.999958 Ni\n0.500017 0.500039 0.000017 Ni\n0.000071 0.000061 0.000053 Ni\n0.500017 0.999988 0.000014 Ni\n0.104530 0.882825 0.756390 O\n0.651790 0.382709 0.756582 O\n0.895512 0.117142 0.243593 O\n0.348180 0.617307 0.243410 O\n0.355147 0.111546 0.218525 O\n0.863221 0.611646 0.218154 O\n0.644873 0.888433 0.781462 O\n0.136736 0.388359 0.781836 O\n0.901892 0.622107 0.784218 O\n0.408204 0.126113 0.784346 O\n0.098099 0.377908 0.215774 O\n0.591822 0.873886 0.215671 O\n0.117605 0.877697 0.215384 O\n0.624343 0.373878 0.216062 O\n0.882423 0.122278 0.784601 O\n0.375633 0.626118 0.783917 O\n",
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{
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"structure_string": "Ir2 W2\n1.0\n2.782327 0.000000 0.000000\n0.000000 4.495582 0.000000\n0.000000 0.000000 4.866416\nIr W\n2 2\ndirect\n0.500000 0.250000 0.324421 Ir\n0.500000 0.750000 0.675579 Ir\n0.000000 0.250000 0.827668 W\n0.000000 0.750000 0.172332 W\n",
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{
"id": "mp-1189869",
"created_at": "2022-09-04T14:39:11.519493Z",
"structure_string": "Sc7 Co1 Br12\n1.0\n7.017893 4.051782 3.243217\n-7.017893 4.051782 3.243217\n0.000000 -8.103565 3.243217\nSc Co Br\n7 1 12\ndirect\n0.298864 0.094845 0.023211 Sc\n0.094845 0.023211 0.298864 Sc\n0.023211 0.298864 0.094845 Sc\n0.701136 0.905155 0.976789 Sc\n0.905155 0.976789 0.701136 Sc\n0.976789 0.701136 0.905155 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Co\n0.220023 0.069796 0.680192 Br\n0.069796 0.680192 0.220023 Br\n0.680192 0.220023 0.069796 Br\n0.779977 0.930204 0.319808 Br\n0.930204 0.319808 0.779977 Br\n0.319808 0.779977 0.930204 Br\n0.385455 0.458509 0.164427 Br\n0.458509 0.164427 0.385455 Br\n0.164427 0.385455 0.458509 Br\n0.614545 0.541491 0.835573 Br\n0.541491 0.835573 0.614545 Br\n0.835573 0.614545 0.541491 Br\n",
"nsites": 20,
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{
"id": "mp-1093824",
"created_at": "2022-09-04T14:39:11.522375Z",
"structure_string": "Ba2 Ag1 Pd1\n1.0\n-6.174833 6.793814 9.603085\n6.174833 -6.793814 9.603085\n6.174833 6.793814 -9.603085\nBa Ag Pd\n2 1 1\ndirect\n0.000000 0.230742 0.230742 Ba\n0.000000 0.769258 0.769258 Ba\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Nd6 Ni6 Bi8\n1.0\n-4.922154 4.922154 4.922154\n4.922154 -4.922154 4.922154\n4.922154 4.922154 -4.922154\nNd Ni Bi\n6 6 8\ndirect\n0.125000 0.875000 0.250000 Nd\n0.375000 0.625000 0.750000 Nd\n0.875000 0.250000 0.125000 Nd\n0.625000 0.750000 0.375000 Nd\n0.250000 0.125000 0.875000 Nd\n0.750000 0.375000 0.625000 Nd\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.345907 0.345907 0.345907 Bi\n0.154093 0.500000 0.000000 Bi\n0.000000 0.154093 0.500000 Bi\n0.845907 0.845907 0.845907 Bi\n0.500000 0.000000 0.154093 Bi\n0.654093 0.500000 0.000000 Bi\n0.500000 0.000000 0.654093 Bi\n0.000000 0.654093 0.500000 Bi\n",
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{
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{
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"volume_molar": 8.759679732159997,
"formula_full": "Ho8 Rh5 C12",
"formula_reduced": "Ho8Rh5C12",
"formula_anonymous": "A5B8C12",
"energy": -194.11503134,
"energy_per_atom": -7.7646012536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.11503134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.093579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.103000Z",
"spacegroup": 12
},
{
"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
}
]
}