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{
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{
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"created_at": "2022-09-04T14:40:33.069660Z",
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{
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{
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{
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"structure_string": "Nd12 Fe26 Sb2\n1.0\n-4.033807 4.033807 11.722001\n4.033807 -4.033807 11.722001\n4.033807 4.033807 -11.722001\nNd Fe Sb\n12 26 2\ndirect\n0.895939 0.895939 0.000000 Nd\n0.477437 0.977437 0.825094 Nd\n0.347657 0.522563 0.500000 Nd\n0.847657 0.347657 0.825094 Nd\n0.522563 0.022563 0.174906 Nd\n0.652343 0.477437 0.500000 Nd\n0.104061 0.104061 0.000000 Nd\n0.395939 0.395939 0.000000 Nd\n0.152343 0.652343 0.174906 Nd\n0.604061 0.604061 0.000000 Nd\n0.022563 0.847657 0.500000 Nd\n0.977437 0.152343 0.500000 Nd\n0.709577 0.433299 0.142876 Fe\n0.520271 0.792775 0.500000 Fe\n0.207225 0.707225 0.727496 Fe\n0.566701 0.709577 0.276278 Fe\n0.790423 0.933299 0.723722 Fe\n0.380021 0.880021 0.142905 Fe\n0.262884 0.762884 0.142905 Fe\n0.979729 0.479729 0.272504 Fe\n0.933299 0.209577 0.142876 Fe\n0.237116 0.380021 0.500000 Fe\n0.792775 0.292775 0.272504 Fe\n0.479729 0.207225 0.500000 Fe\n0.737116 0.237116 0.857095 Fe\n0.433299 0.290423 0.723722 Fe\n0.290423 0.566701 0.857124 Fe\n0.000000 0.500000 0.500000 Fe\n0.020271 0.520271 0.727496 Fe\n0.209577 0.066701 0.276278 Fe\n0.119979 0.262884 0.500000 Fe\n0.880021 0.737116 0.500000 Fe\n0.619979 0.119979 0.857095 Fe\n0.066701 0.790423 0.857124 Fe\n0.762884 0.619979 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.292775 0.020271 0.500000 Fe\n0.707225 0.979729 0.500000 Fe\n0.750000 0.750000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n",
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{
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"structure_string": "Ce1 Sm1 B12\n1.0\n5.821804 0.000000 0.000000\n0.000000 5.821804 0.000000\n0.000000 0.000000 4.117415\nCe Sm B\n1 1 12\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.199011 B\n0.500000 0.000000 0.199011 B\n0.151037 0.650140 0.500000 B\n0.650140 0.151037 0.500000 B\n0.151037 0.349860 0.500000 B\n0.650140 0.848963 0.500000 B\n0.848963 0.349860 0.500000 B\n0.349860 0.848963 0.500000 B\n0.848963 0.650140 0.500000 B\n0.349860 0.151037 0.500000 B\n0.000000 0.500000 0.800989 B\n0.500000 0.000000 0.800989 B\n",
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"id": "mp-703515",
"created_at": "2022-09-04T14:40:13.095330Z",
"structure_string": "Ca4 Cu4 Si4 H8 O20\n1.0\n16.301528 0.000000 0.000000\n0.000000 5.087337 0.000000\n0.000000 1.206347 5.259946\nCa Cu Si H O\n4 4 4 8 20\ndirect\n0.176486 0.651685 0.656067 Ca\n0.323514 0.651685 0.156067 Ca\n0.676486 0.348315 0.843933 Ca\n0.823514 0.348315 0.343933 Ca\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.389787 0.981078 0.531248 Si\n0.110213 0.981078 0.031248 Si\n0.889787 0.018922 0.968752 Si\n0.610213 0.018922 0.468752 Si\n0.755774 0.830196 0.574008 H\n0.827659 0.664004 0.752135 H\n0.744226 0.830196 0.074008 H\n0.672341 0.664004 0.252135 H\n0.327659 0.335996 0.747865 H\n0.255774 0.169804 0.925992 H\n0.172341 0.335996 0.247865 H\n0.244226 0.169804 0.425992 H\n0.204820 0.900535 0.975771 O\n0.414302 0.847299 0.828518 O\n0.054104 0.842248 0.831935 O\n0.295180 0.900535 0.475771 O\n0.085698 0.847299 0.328518 O\n0.445896 0.842248 0.331935 O\n0.602781 0.686599 0.535338 O\n0.787676 0.649806 0.617929 O\n0.897219 0.686599 0.035338 O\n0.712324 0.649806 0.117929 O\n0.287676 0.350194 0.882071 O\n0.102781 0.313401 0.964662 O\n0.212324 0.350194 0.382071 O\n0.397219 0.313401 0.464662 O\n0.554104 0.157752 0.668065 O\n0.914302 0.152701 0.671482 O\n0.704820 0.099465 0.524229 O\n0.945896 0.157752 0.168065 O\n0.585698 0.152701 0.171482 O\n0.795180 0.099465 0.024229 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Cu",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Cu-H-O-Si",
"density": 3.2543104683851922,
"density_atomic": 0.09169800431817098,
"volume": 436.2145097641297,
"volume_molar": 6.567362948384958,
"formula_full": "Ca4 Cu4 Si4 H8 O20",
"formula_reduced": "CaCuSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -263.00797836,
"energy_per_atom": -6.575199458999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.26797836,
"band_gap": 0.1219999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000343,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.177000Z",
"spacegroup": 14
}
]
}