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{
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{
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{
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{
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{
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"structure_string": "Ca4 P8 Xe20 F88\n1.0\n8.620537 0.000000 0.000000\n0.000000 14.974464 0.000000\n0.000000 0.000000 17.687788\nCa P Xe F\n4 8 20 88\ndirect\n0.731768 0.330553 0.585626 Ca\n0.231768 0.169447 0.085626 Ca\n0.268232 0.669447 0.085626 Ca\n0.768232 0.830553 0.585626 Ca\n0.995984 0.021783 0.972175 P\n0.495984 0.478217 0.472175 P\n0.004016 0.978217 0.472175 P\n0.504016 0.521783 0.972175 P\n0.006762 0.506810 0.215402 P\n0.506762 0.993190 0.715402 P\n0.493238 0.006810 0.215402 P\n0.993238 0.493190 0.715402 P\n0.729498 0.232883 0.808635 Xe\n0.285653 0.277770 0.877436 Xe\n0.229498 0.267117 0.308635 Xe\n0.270502 0.767117 0.308635 Xe\n0.503676 0.014105 0.465252 Xe\n0.249028 0.245961 0.592360 Xe\n0.770502 0.732883 0.808635 Xe\n0.250972 0.745961 0.592360 Xe\n0.005719 0.021801 0.719491 Xe\n0.505719 0.478199 0.219491 Xe\n0.749028 0.254039 0.092360 Xe\n0.494281 0.521801 0.719491 Xe\n0.785653 0.222230 0.377436 Xe\n0.996324 0.514105 0.465252 Xe\n0.003676 0.485895 0.965252 Xe\n0.994281 0.978199 0.219491 Xe\n0.714347 0.722230 0.377436 Xe\n0.496324 0.985895 0.965252 Xe\n0.214347 0.777770 0.877436 Xe\n0.750972 0.754039 0.092360 Xe\n0.917921 0.857761 0.259731 F\n0.094101 0.635281 0.440849 F\n0.227812 0.283941 0.993645 F\n0.129707 0.955619 0.406417 F\n0.206205 0.751480 0.194370 F\n0.392428 0.111122 0.989290 F\n0.647913 0.724021 0.266560 F\n0.706205 0.748520 0.694370 F\n0.892428 0.388878 0.489290 F\n0.880554 0.470138 0.154088 F\n0.958400 0.869601 0.478506 F\n0.957091 0.916159 0.969072 F\n0.135688 0.963209 0.537204 F\n0.990437 0.754324 0.082834 F\n0.868767 0.990687 0.408362 F\n0.424707 0.602567 0.178938 F\n0.372270 0.504677 0.039768 F\n0.917241 0.427415 0.646644 F\n0.627653 0.071332 0.689948 F\n0.772188 0.716059 0.493645 F\n0.417241 0.072585 0.146644 F\n0.508608 0.757684 0.101781 F\n0.863877 0.453666 0.774221 F\n0.372347 0.928668 0.189948 F\n0.147913 0.775979 0.766560 F\n0.889570 0.588021 0.237891 F\n0.627730 0.495323 0.539768 F\n0.352087 0.275979 0.766560 F\n0.509563 0.254324 0.082834 F\n0.565680 0.943241 0.281240 F\n0.042909 0.083841 0.469072 F\n0.161287 0.286046 0.418302 F\n0.434320 0.056759 0.781240 F\n0.594101 0.864719 0.940849 F\n0.107572 0.611122 0.989290 F\n0.457091 0.583841 0.469072 F\n0.458400 0.630399 0.978506 F\n0.636123 0.953666 0.774221 F\n0.380554 0.029862 0.654088 F\n0.363877 0.046334 0.274221 F\n0.541600 0.369601 0.478506 F\n0.610430 0.088021 0.237891 F\n0.110430 0.411979 0.737891 F\n0.607572 0.888878 0.489290 F\n0.727812 0.216059 0.493645 F\n0.417921 0.642239 0.759731 F\n0.864312 0.036791 0.037204 F\n0.661287 0.213954 0.918302 F\n0.934320 0.443241 0.281240 F\n0.924707 0.897433 0.678938 F\n0.491392 0.242316 0.601781 F\n0.131233 0.009313 0.908362 F\n0.872270 0.995323 0.539768 F\n0.852087 0.224021 0.266560 F\n0.619446 0.970138 0.154088 F\n0.119446 0.529862 0.654088 F\n0.127730 0.004677 0.039768 F\n0.629707 0.544381 0.906417 F\n0.008608 0.742316 0.601781 F\n0.575293 0.397433 0.678938 F\n0.127653 0.428668 0.189948 F\n0.075293 0.102567 0.178938 F\n0.870293 0.044381 0.906417 F\n0.082079 0.142239 0.759731 F\n0.370293 0.455619 0.406417 F\n0.635688 0.536791 0.037204 F\n0.368767 0.509313 0.908362 F\n0.631233 0.490687 0.408362 F\n0.405899 0.135281 0.440849 F\n0.991392 0.257684 0.101781 F\n0.082759 0.572585 0.146644 F\n0.582759 0.927415 0.646644 F\n0.490437 0.745676 0.582834 F\n0.338713 0.786046 0.418302 F\n0.009563 0.245676 0.582834 F\n0.293795 0.251480 0.194370 F\n0.272188 0.783941 0.993645 F\n0.065680 0.556759 0.781240 F\n0.582079 0.357761 0.259731 F\n0.838713 0.713954 0.918302 F\n0.905899 0.364719 0.940849 F\n0.872347 0.571332 0.689948 F\n0.793795 0.248520 0.694370 F\n0.389570 0.911979 0.737891 F\n0.136123 0.546334 0.274221 F\n0.542909 0.416159 0.969072 F\n0.364312 0.463209 0.537204 F\n0.041600 0.130399 0.978506 F\n",
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],
"chemical_system": "H-K-O-Si-Sr",
"density": 2.575757197863396,
"density_atomic": 0.08354935024497105,
"volume": 1412.3389308716087,
"volume_molar": 7.207884612319269,
"formula_full": "K2 Sr8 Si16 H34 O58",
"formula_reduced": "KSr4Si8H17O29",
"formula_anonymous": "AB4C8D17E29",
"energy": -791.81851003,
"energy_per_atom": -6.710326356186441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.97251003,
"band_gap": 4.2387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3650259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.336000Z",
"spacegroup": 104
},
{
"id": "mp-1218986",
"created_at": "2022-09-04T14:40:22.407018Z",
"structure_string": "Sm1 Sb1 Te3\n1.0\n-2.201937 -3.813867 0.000000\n2.201937 -3.813867 0.000000\n0.000000 -2.542578 10.535644\nSm Sb Te\n1 1 3\ndirect\n0.602235 0.602235 0.193295 Sm\n0.399223 0.399223 0.802330 Sb\n0.214980 0.214980 0.355060 Te\n0.783960 0.783960 0.648120 Te\n0.999602 0.999602 0.001194 Te\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"Te"
],
"chemical_system": "Sb-Sm-Te",
"density": 6.145763368397908,
"density_atomic": 0.028255857276410883,
"volume": 176.95446119676572,
"volume_molar": 21.312893468737624,
"formula_full": "Sm1 Sb1 Te3",
"formula_reduced": "SmSbTe3",
"formula_anonymous": "ABC3",
"energy": -23.2537752,
"energy_per_atom": -4.65075504,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.9877752,
"band_gap": 0.8487999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.738000Z",
"spacegroup": 160
}
]
}