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{
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{
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{
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{
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"structure_string": "Li4 Ru4 N8\n1.0\n5.625747 0.000000 0.000000\n0.000000 6.617995 0.000000\n0.000000 0.000000 5.332733\nLi Ru N\n4 4 8\ndirect\n0.581232 0.377261 0.000889 Li\n0.418768 0.622739 0.500889 Li\n0.918768 0.877261 0.500889 Li\n0.081232 0.122739 0.000889 Li\n0.574045 0.873257 0.005893 Ru\n0.425955 0.126743 0.505893 Ru\n0.925955 0.373257 0.505893 Ru\n0.074045 0.626743 0.005893 Ru\n0.604669 0.355802 0.405082 N\n0.395331 0.644198 0.905082 N\n0.895331 0.855802 0.905082 N\n0.104669 0.144198 0.405082 N\n0.561233 0.896194 0.358136 N\n0.438767 0.103806 0.858136 N\n0.938767 0.396194 0.858136 N\n0.061233 0.603806 0.358136 N\n",
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{
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"structure_string": "Li8 Mn1 Ni7 O16\n1.0\n6.518544 0.000000 0.000000\n1.981359 6.310895 0.000000\n1.911713 2.820947 6.801180\nLi Mn Ni O\n8 1 7 16\ndirect\n0.932918 0.559281 0.810311 Li\n0.556975 0.938084 0.687915 Li\n0.187447 0.314996 0.566173 Li\n0.812553 0.685004 0.433827 Li\n0.443025 0.061916 0.312085 Li\n0.067082 0.440719 0.189689 Li\n0.694632 0.807264 0.062652 Li\n0.305368 0.192736 0.937348 Li\n0.000000 0.000000 0.500000 Mn\n0.750805 0.251508 0.750352 Ni\n0.249195 0.748492 0.249648 Ni\n0.621630 0.378618 0.373742 Ni\n0.378370 0.621382 0.626258 Ni\n0.876201 0.124852 0.125675 Ni\n0.500000 0.500000 0.000000 Ni\n0.123799 0.875148 0.874325 Ni\n0.864384 0.910851 0.773096 O\n0.480042 0.290608 0.635631 O\n0.905737 0.322471 0.466003 O\n0.638561 0.586806 0.733083 O\n0.258287 0.965378 0.601601 O\n0.741713 0.034622 0.398399 O\n0.361439 0.413194 0.266917 O\n0.749933 0.471239 0.103724 O\n0.094263 0.677529 0.533997 O\n0.519958 0.709392 0.364369 O\n0.135616 0.089149 0.226904 O\n0.601829 0.181466 0.034889 O\n0.250067 0.528761 0.896276 O\n0.978386 0.788736 0.135792 O\n0.398171 0.818534 0.965111 O\n0.021614 0.211264 0.864208 O\n",
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{
"id": "mp-777420",
"created_at": "2022-09-04T14:40:40.964940Z",
"structure_string": "Fe2 Ni3 Sb1 P6 O24\n1.0\n7.257560 -4.338111 0.000000\n7.257560 4.338111 0.000000\n4.664510 0.000000 7.052214\nFe Ni Sb P O\n2 3 1 6 24\ndirect\n0.010042 0.010042 0.010042 Fe\n0.499206 0.499206 0.499206 Fe\n0.146016 0.146016 0.146016 Ni\n0.356065 0.356065 0.356065 Ni\n0.641970 0.641970 0.641970 Ni\n0.857219 0.857219 0.857219 Sb\n0.453353 0.743075 0.048027 P\n0.542070 0.254185 0.950067 P\n0.950067 0.542070 0.254185 P\n0.254185 0.950067 0.542070 P\n0.743075 0.048027 0.453353 P\n0.048027 0.453353 0.743075 P\n0.317945 0.103439 0.512702 O\n0.512702 0.317945 0.103439 O\n0.902864 0.059671 0.255078 O\n0.103439 0.512702 0.317945 O\n0.819727 0.009963 0.610302 O\n0.596761 0.250219 0.442608 O\n0.059671 0.255078 0.902864 O\n0.250219 0.442608 0.596761 O\n0.395177 0.176936 0.987704 O\n0.442608 0.596761 0.250219 O\n0.752331 0.090328 0.936600 O\n0.987704 0.395177 0.176936 O\n0.009963 0.610302 0.819727 O\n0.255078 0.902864 0.059671 O\n0.564520 0.400601 0.746142 O\n0.610302 0.819727 0.009963 O\n0.746142 0.564520 0.400601 O\n0.936600 0.752331 0.090328 O\n0.400601 0.746142 0.564520 O\n0.176936 0.987704 0.395177 O\n0.894959 0.500379 0.671752 O\n0.090328 0.936600 0.752331 O\n0.500379 0.671752 0.894959 O\n0.671752 0.894959 0.500379 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P-Sb",
"density": 3.662216073062757,
"density_atomic": 0.08106917014776244,
"volume": 444.0652338538046,
"volume_molar": 7.428398180249801,
"formula_full": "Fe2 Ni3 Sb1 P6 O24",
"formula_reduced": "Fe2Ni3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -266.97967283,
"energy_per_atom": -7.416102023055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.35667283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0003255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.286000Z",
"spacegroup": 146
}
]
}