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{
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{
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{
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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",
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{
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{
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{
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.880000Z",
"spacegroup": 123
},
{
"id": "mp-557775",
"created_at": "2022-09-04T14:47:39.508488Z",
"structure_string": "P8 S8 N8 Cl32 O16\n1.0\n7.817921 0.000000 0.000000\n0.000000 11.411660 0.000000\n0.000000 0.000000 20.275725\nP S N Cl O\n8 8 8 32 16\ndirect\n0.890462 0.187330 0.896421 P\n0.609538 0.687330 0.896421 P\n0.609538 0.812670 0.396421 P\n0.890462 0.312670 0.396421 P\n0.390462 0.187330 0.603579 P\n0.109538 0.687330 0.603579 P\n0.109538 0.812670 0.103579 P\n0.390462 0.312670 0.103579 P\n0.384626 0.487411 0.886283 S\n0.884626 0.487411 0.613717 S\n0.615374 0.987411 0.613717 S\n0.384626 0.012589 0.386283 S\n0.115374 0.512589 0.386283 S\n0.115374 0.987411 0.886283 S\n0.615374 0.512589 0.113717 S\n0.884626 0.012589 0.113717 S\n0.543673 0.106065 0.582949 N\n0.043673 0.106065 0.917051 N\n0.956327 0.893935 0.082949 N\n0.456327 0.606065 0.917051 N\n0.543673 0.393935 0.082949 N\n0.043673 0.393935 0.417051 N\n0.456327 0.893935 0.417051 N\n0.956327 0.606065 0.582949 N\n0.428685 0.220253 0.185821 Cl\n0.244819 0.043221 0.801150 Cl\n0.335279 0.890653 0.117015 Cl\n0.244819 0.456779 0.301150 Cl\n0.642677 0.802203 0.967937 Cl\n0.164721 0.390653 0.117015 Cl\n0.142677 0.697797 0.032063 Cl\n0.335279 0.609347 0.617015 Cl\n0.755181 0.956779 0.198850 Cl\n0.928685 0.220253 0.314179 Cl\n0.071315 0.779747 0.685821 Cl\n0.928685 0.279747 0.814179 Cl\n0.744819 0.456779 0.198850 Cl\n0.642677 0.697797 0.467937 Cl\n0.857323 0.302203 0.967937 Cl\n0.255181 0.543221 0.801150 Cl\n0.571315 0.720253 0.314179 Cl\n0.835279 0.890653 0.382985 Cl\n0.142677 0.802203 0.532063 Cl\n0.255181 0.956779 0.301150 Cl\n0.835279 0.609347 0.882985 Cl\n0.744819 0.043221 0.698850 Cl\n0.357323 0.197797 0.032063 Cl\n0.664721 0.390653 0.382985 Cl\n0.357323 0.302203 0.532063 Cl\n0.755181 0.543221 0.698850 Cl\n0.164721 0.109347 0.617015 Cl\n0.857323 0.197797 0.467937 Cl\n0.071315 0.720253 0.185821 Cl\n0.664721 0.109347 0.882985 Cl\n0.571315 0.779747 0.814179 Cl\n0.428685 0.279747 0.685821 Cl\n0.484538 0.909205 0.637460 O\n0.515462 0.409205 0.862540 O\n0.247886 0.555437 0.429114 O\n0.984538 0.590795 0.362540 O\n0.252114 0.055437 0.429114 O\n0.515462 0.090795 0.362540 O\n0.984538 0.909205 0.862540 O\n0.747886 0.555437 0.070886 O\n0.752114 0.444563 0.570886 O\n0.747886 0.944563 0.570886 O\n0.015462 0.409205 0.637460 O\n0.015462 0.090795 0.137460 O\n0.484538 0.590795 0.137460 O\n0.252114 0.444563 0.929114 O\n0.752114 0.055437 0.070886 O\n0.247886 0.944563 0.929114 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.8422456403218508,
"density_atomic": 0.039803017984512634,
"volume": 1808.9080588817467,
"volume_molar": 15.12985965622812,
"formula_full": "P8 S8 N8 Cl32 O16",
"formula_reduced": "PSN(Cl2O)2",
"formula_anonymous": "ABCD2E4",
"energy": -362.11260835,
"energy_per_atom": -5.029341782638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.58460835,
"band_gap": 4.0345,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.233000Z",
"spacegroup": 61
}
]
}