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"structure_string": "Ce18 Sb10 O10\n1.0\n10.197277 0.000000 0.000000\n0.000000 10.197277 0.000000\n0.000000 0.000000 9.180177\nCe Sb O\n18 10 10\ndirect\n0.500000 0.000000 0.670272 Ce\n0.000000 0.500000 0.329728 Ce\n0.103777 0.203220 0.656323 Ce\n0.896223 0.796780 0.656323 Ce\n0.296780 0.603777 0.656323 Ce\n0.703220 0.396223 0.656323 Ce\n0.396223 0.296780 0.343677 Ce\n0.603777 0.703220 0.343677 Ce\n0.203220 0.896223 0.343677 Ce\n0.796780 0.103777 0.343677 Ce\n0.726508 0.919602 0.000891 Ce\n0.273492 0.080398 0.000891 Ce\n0.580398 0.226508 0.000891 Ce\n0.419602 0.773492 0.000891 Ce\n0.773492 0.580398 0.999109 Ce\n0.226508 0.419602 0.999109 Ce\n0.919602 0.273492 0.999109 Ce\n0.080398 0.726508 0.999109 Ce\n0.500000 0.000000 0.308031 Sb\n0.000000 0.500000 0.691969 Sb\n0.402744 0.303057 0.701570 Sb\n0.597256 0.696943 0.701570 Sb\n0.196943 0.902744 0.701570 Sb\n0.803057 0.097256 0.701570 Sb\n0.097256 0.196943 0.298430 Sb\n0.902744 0.803057 0.298430 Sb\n0.303057 0.597256 0.298430 Sb\n0.696943 0.402744 0.298430 Sb\n0.500000 0.000000 0.923805 O\n0.000000 0.500000 0.076195 O\n0.777168 0.122284 0.093956 O\n0.222832 0.877716 0.093956 O\n0.377716 0.277168 0.093956 O\n0.622284 0.722832 0.093956 O\n0.722832 0.377716 0.906044 O\n0.277168 0.622284 0.906044 O\n0.122284 0.222832 0.906044 O\n0.877716 0.777168 0.906044 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Ce-O-Sb",
"density": 6.78357769005937,
"density_atomic": 0.039807427102054066,
"volume": 954.5957316603161,
"volume_molar": 15.128183855141085,
"formula_full": "Ce18 Sb10 O10",
"formula_reduced": "Ce9(SbO)5",
"formula_anonymous": "A5B5C9",
"energy": -283.69624126,
"energy_per_atom": -7.465690559473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.90624126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1675044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.689000Z",
"spacegroup": 85
},
{
"id": "mp-1227802",
"created_at": "2022-09-04T14:48:29.796559Z",
"structure_string": "Ca4 Al2 Pb2 O2 F16\n1.0\n5.549245 0.000000 0.000000\n-0.426794 5.540228 0.000000\n-2.569858 -0.220830 11.796517\nCa Al Pb O F\n4 2 2 2 16\ndirect\n0.443024 0.244334 0.385857 Ca\n0.550449 0.772118 0.619649 Ca\n0.953033 0.747295 0.389307 Ca\n0.039428 0.258747 0.617833 Ca\n0.211386 0.694470 0.813379 Al\n0.788422 0.297676 0.173588 Al\n0.802179 0.150231 0.905752 Pb\n0.261082 0.796464 0.108777 Pb\n0.739524 0.130495 0.738024 O\n0.925157 0.105770 0.073303 O\n0.748522 0.993208 0.501722 F\n0.249526 0.020917 0.506957 F\n0.365400 0.502205 0.733930 F\n0.641961 0.495416 0.265783 F\n0.917430 0.612056 0.717195 F\n0.085902 0.387096 0.271126 F\n0.249339 0.515864 0.500251 F\n0.745976 0.491926 0.500424 F\n0.509404 0.801918 0.905149 F\n0.479865 0.211553 0.090264 F\n0.149105 0.441191 0.903780 F\n0.840815 0.561503 0.090125 F\n0.248139 0.942576 0.719935 F\n0.740716 0.049685 0.270900 F\n0.242634 0.899140 0.292417 F\n0.071583 0.876145 0.904574 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Pb",
"density": 4.416749599946831,
"density_atomic": 0.07168990630942329,
"volume": 362.6730921893034,
"volume_molar": 8.400263119340162,
"formula_full": "Ca4 Al2 Pb2 O2 F16",
"formula_reduced": "Ca2AlPbOF8",
"formula_anonymous": "ABCD2E8",
"energy": -155.20640718,
"energy_per_atom": -5.96947719923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.44040718,
"band_gap": 1.8579,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.678000Z",
"spacegroup": 1
}
]
}