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{
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{
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{
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{
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"structure_string": "Sb4 Te4 I12 F24\n1.0\n10.910174 0.000000 0.000000\n0.000000 8.706612 0.000000\n0.000000 2.270638 13.229993\nSb Te I F\n4 4 12 24\ndirect\n0.223505 0.684013 0.422162 Sb\n0.776495 0.315987 0.577838 Sb\n0.276495 0.684013 0.922162 Sb\n0.723505 0.315987 0.077838 Sb\n0.323771 0.317653 0.195765 Te\n0.823771 0.682347 0.304235 Te\n0.176229 0.317653 0.695765 Te\n0.676229 0.682347 0.804235 Te\n0.046639 0.220617 0.866263 I\n0.336365 0.064772 0.103178 I\n0.953361 0.779383 0.133737 I\n0.163635 0.064772 0.603178 I\n0.590138 0.719627 0.237758 I\n0.453361 0.220617 0.366263 I\n0.836365 0.935228 0.396822 I\n0.546639 0.779383 0.633737 I\n0.909862 0.719627 0.737758 I\n0.663635 0.935228 0.896822 I\n0.090138 0.280373 0.262242 I\n0.409862 0.280373 0.762242 I\n0.938038 0.389255 0.606665 F\n0.239205 0.479691 0.997073 F\n0.838428 0.260024 0.454290 F\n0.214775 0.619365 0.801199 F\n0.438038 0.610745 0.893335 F\n0.383539 0.757268 0.450876 F\n0.785225 0.380635 0.198801 F\n0.682851 0.113910 0.149872 F\n0.714775 0.380635 0.698801 F\n0.760795 0.520309 0.002927 F\n0.116461 0.757268 0.950876 F\n0.317149 0.886090 0.850128 F\n0.161572 0.739976 0.545710 F\n0.061962 0.610745 0.393335 F\n0.285225 0.619365 0.301199 F\n0.338428 0.739976 0.045710 F\n0.817149 0.113910 0.649872 F\n0.561962 0.389255 0.106665 F\n0.260795 0.479691 0.497073 F\n0.182851 0.886090 0.350128 F\n0.739205 0.520309 0.502927 F\n0.661572 0.260024 0.954290 F\n0.616461 0.242732 0.549124 F\n0.883539 0.242732 0.049124 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Te",
"I",
"F"
],
"chemical_system": "F-I-Sb-Te",
"density": 3.932591165861934,
"density_atomic": 0.03501161902279312,
"volume": 1256.725659311993,
"volume_molar": 17.200406402455968,
"formula_full": "Sb4 Te4 I12 F24",
"formula_reduced": "SbTe(IF2)3",
"formula_anonymous": "ABC3D6",
"energy": -176.56823423,
"energy_per_atom": -4.012914414318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.93223423,
"band_gap": 1.8235,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.061000Z",
"spacegroup": 14
},
{
"id": "mp-672188",
"created_at": "2022-09-04T14:39:35.523190Z",
"structure_string": "Y20 Pb16\n1.0\n9.062314 0.000000 0.000000\n0.000000 9.182454 0.000000\n0.000000 0.000000 17.513009\nY Pb\n20 16\ndirect\n0.790223 0.002031 0.250000 Y\n0.473268 0.819195 0.400034 Y\n0.026732 0.319195 0.900034 Y\n0.026732 0.319195 0.599966 Y\n0.879556 0.838943 0.882919 Y\n0.473268 0.819195 0.099966 Y\n0.709777 0.502031 0.750000 Y\n0.379556 0.661057 0.882919 Y\n0.620444 0.338943 0.117081 Y\n0.290223 0.497969 0.250000 Y\n0.620444 0.338943 0.382919 Y\n0.209777 0.997969 0.750000 Y\n0.526732 0.180805 0.599966 Y\n0.379556 0.661057 0.617081 Y\n0.526732 0.180805 0.900034 Y\n0.973268 0.680805 0.400034 Y\n0.973268 0.680805 0.099966 Y\n0.120444 0.161057 0.117081 Y\n0.879556 0.838943 0.617081 Y\n0.120444 0.161057 0.382919 Y\n0.831456 0.140323 0.750000 Pb\n0.717834 0.530371 0.543566 Pb\n0.923360 0.381166 0.250000 Pb\n0.217834 0.969629 0.956434 Pb\n0.282166 0.469629 0.043566 Pb\n0.576640 0.881166 0.750000 Pb\n0.331456 0.359677 0.750000 Pb\n0.076640 0.618834 0.750000 Pb\n0.782166 0.030371 0.456434 Pb\n0.282166 0.469629 0.456434 Pb\n0.168544 0.859677 0.250000 Pb\n0.217834 0.969629 0.543566 Pb\n0.782166 0.030371 0.043566 Pb\n0.668544 0.640323 0.250000 Pb\n0.717834 0.530371 0.956434 Pb\n0.423360 0.118834 0.250000 Pb\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Y",
"Pb"
],
"chemical_system": "Pb-Y",
"density": 5.803515732065253,
"density_atomic": 0.024702668055496493,
"volume": 1457.3324597619642,
"volume_molar": 24.378503352232176,
"formula_full": "Y20 Pb16",
"formula_reduced": "Y5Pb4",
"formula_anonymous": "A4B5",
"energy": -195.00699616,
"energy_per_atom": -5.416861004444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.00699616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1289361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.446000Z",
"spacegroup": 62
}
]
}