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{
"id": "mp-1113553",
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"structure_string": "Cs2 Ga1 Ag1 Br6\n1.0\n0.000000 5.493831 5.493831\n5.493831 0.000000 5.493831\n5.493831 5.493831 0.000000\nCs Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.762591 0.237409 0.237409 Br\n0.237409 0.237409 0.762591 Br\n0.237409 0.762591 0.762591 Br\n0.237409 0.762591 0.237409 Br\n0.762591 0.237409 0.762591 Br\n0.762591 0.762591 0.237409 Br\n",
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{
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"spacegroup": 161
},
{
"id": "mp-1232399",
"created_at": "2022-09-04T14:43:00.486904Z",
"structure_string": "Mg4 In8 S16\n1.0\n8.326181 0.000000 0.000000\n0.000000 7.284974 0.000000\n0.000000 0.000000 11.081570\nMg In S\n4 8 16\ndirect\n0.191524 0.250000 0.419787 Mg\n0.808476 0.750000 0.580213 Mg\n0.308476 0.750000 0.919787 Mg\n0.691524 0.250000 0.080213 Mg\n0.015353 0.750000 0.289571 In\n0.984647 0.250000 0.710429 In\n0.484647 0.250000 0.789571 In\n0.515353 0.750000 0.210429 In\n0.093323 0.250000 0.016982 In\n0.906677 0.750000 0.983018 In\n0.406677 0.750000 0.516982 In\n0.593323 0.250000 0.483018 In\n0.090230 0.523835 0.854541 S\n0.909770 0.476165 0.145459 S\n0.409770 0.476165 0.354541 S\n0.590230 0.523835 0.645459 S\n0.590230 0.976165 0.645459 S\n0.409770 0.023835 0.354541 S\n0.909770 0.023835 0.145459 S\n0.090230 0.976165 0.854541 S\n0.900899 0.250000 0.492983 S\n0.099101 0.750000 0.507017 S\n0.599101 0.750000 0.992983 S\n0.400899 0.250000 0.007017 S\n0.235669 0.750000 0.133490 S\n0.764331 0.250000 0.866510 S\n0.264331 0.250000 0.633490 S\n0.735669 0.750000 0.366510 S\n",
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"spacegroup": 62
},
{
"id": "mp-1182551",
"created_at": "2022-09-04T14:43:00.163867Z",
"structure_string": "Fe12 P8 H24 O44\n1.0\n8.734081 0.000000 0.000000\n0.000000 9.525460 0.000000\n0.000000 0.000000 10.197491\nFe P H O\n12 8 24 44\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.635497 0.932558 0.595233 Fe\n0.864503 0.567442 0.095233 Fe\n0.135497 0.567442 0.404767 Fe\n0.364503 0.932558 0.904767 Fe\n0.364503 0.067442 0.404767 Fe\n0.135497 0.432558 0.904767 Fe\n0.864503 0.432558 0.595233 Fe\n0.635497 0.067442 0.095233 Fe\n0.291601 0.795446 0.609905 P\n0.208399 0.704554 0.109905 P\n0.791601 0.704554 0.390095 P\n0.708399 0.795446 0.890095 P\n0.708399 0.204554 0.390095 P\n0.791601 0.295446 0.890095 P\n0.208399 0.295446 0.609905 P\n0.291601 0.204554 0.109905 P\n0.441399 0.141422 0.693532 H\n0.058601 0.358578 0.193532 H\n0.941399 0.358578 0.306468 H\n0.558601 0.141422 0.806468 H\n0.558601 0.858578 0.306468 H\n0.941399 0.641422 0.806468 H\n0.058601 0.641422 0.693532 H\n0.441399 0.858578 0.193532 H\n0.156888 0.129168 0.797825 H\n0.343112 0.370832 0.297825 H\n0.656888 0.370832 0.202175 H\n0.843112 0.129168 0.702175 H\n0.843112 0.870832 0.202175 H\n0.656888 0.629168 0.702175 H\n0.343112 0.629168 0.797825 H\n0.156888 0.870832 0.297825 H\n0.129555 0.965637 0.752023 H\n0.370445 0.534363 0.252023 H\n0.629555 0.534363 0.247977 H\n0.870445 0.965637 0.747977 H\n0.870445 0.034363 0.247977 H\n0.629555 0.465637 0.747977 H\n0.370445 0.465637 0.752023 H\n0.129555 0.034363 0.252023 H\n0.333932 0.775946 0.756930 O\n0.166068 0.724054 0.256930 O\n0.833932 0.724054 0.243070 O\n0.666068 0.775946 0.743070 O\n0.666068 0.224054 0.243070 O\n0.833932 0.275946 0.743070 O\n0.166068 0.275946 0.756930 O\n0.333932 0.224054 0.256930 O\n0.408623 0.895376 0.542905 O\n0.091377 0.604624 0.042905 O\n0.908623 0.604624 0.457095 O\n0.591377 0.895376 0.957095 O\n0.591377 0.104624 0.457095 O\n0.908623 0.395376 0.957095 O\n0.091377 0.395376 0.542905 O\n0.408623 0.104624 0.042905 O\n0.293854 0.649464 0.541472 O\n0.206146 0.850536 0.041472 O\n0.793854 0.850536 0.458528 O\n0.706146 0.649464 0.958528 O\n0.706146 0.350536 0.458528 O\n0.793854 0.149464 0.958528 O\n0.206146 0.149464 0.541472 O\n0.293854 0.350536 0.041472 O\n0.127059 0.857157 0.604654 O\n0.372941 0.642843 0.104654 O\n0.627059 0.642843 0.395346 O\n0.872941 0.857157 0.895346 O\n0.872941 0.142843 0.395346 O\n0.627059 0.357157 0.895346 O\n0.372941 0.357157 0.604654 O\n0.127059 0.142843 0.104654 O\n0.500000 0.077259 0.750000 O\n0.000000 0.422741 0.250000 O\n0.500000 0.922741 0.250000 O\n0.000000 0.577259 0.750000 O\n0.152230 0.024960 0.830108 O\n0.347770 0.475040 0.330108 O\n0.652230 0.475040 0.169892 O\n0.847770 0.024960 0.669892 O\n0.847770 0.975040 0.169892 O\n0.652230 0.524960 0.669892 O\n0.347770 0.524960 0.830108 O\n0.152230 0.975040 0.330108 O\n",
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{
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{
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"Na",
"Nb",
"O",
"F"
],
"chemical_system": "F-K-Na-Nb-O",
"density": 3.1405548239459256,
"density_atomic": 0.06260771992444515,
"volume": 319.4494229167897,
"volume_molar": 9.618846952528385,
"formula_full": "K4 Na2 Nb2 O4 F8",
"formula_reduced": "K2NaNb(OF2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -121.98987415000002,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -115.54587415,
"band_gap": 2.3005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054639,
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"updated_at": "2021-11-28T01:36:01.707000Z",
"spacegroup": 4
},
{
"id": "mp-1043980",
"created_at": "2022-09-04T14:42:54.853261Z",
"structure_string": "La2 Mg2 Fe2 Sb2 O12\n1.0\n5.649403 0.000000 0.000000\n0.000000 5.427619 0.000000\n0.000000 5.431081 8.099418\nLa Mg Fe Sb O\n2 2 2 2 12\ndirect\n0.205247 0.734173 0.250852 La\n0.794753 0.734173 0.750852 La\n0.692634 0.274101 0.255981 Mg\n0.307366 0.274101 0.755981 Mg\n0.751162 0.002016 0.998362 Fe\n0.248838 0.002016 0.498362 Fe\n0.746057 0.503430 0.498277 Sb\n0.253943 0.503430 0.998277 Sb\n0.209501 0.879830 0.769245 O\n0.061705 0.256288 0.938502 O\n0.045771 0.601252 0.573152 O\n0.954229 0.601252 0.073152 O\n0.938295 0.256288 0.438502 O\n0.790499 0.879830 0.269245 O\n0.680143 0.165070 0.733299 O\n0.531155 0.720749 0.559486 O\n0.517492 0.363091 0.922844 O\n0.482508 0.363091 0.422844 O\n0.468845 0.720749 0.059486 O\n0.319857 0.165070 0.233299 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-La-Mg-O-Sb",
"density": 5.841276998620217,
"density_atomic": 0.0805312188883459,
"volume": 248.35089144409196,
"volume_molar": 7.478020130739007,
"formula_full": "La2 Mg2 Fe2 Sb2 O12",
"formula_reduced": "LaMgFeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -148.82032481,
"energy_per_atom": -7.4410162405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -136.06432481,
"band_gap": 1.9064000000000003,
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"total_magnetization": 8.0000137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.439000Z",
"spacegroup": 7
}
]
}