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{
"id": "mp-1200608",
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"structure_string": "Sr32 Al32 F160\n1.0\n-0.000000 0.000000 -14.541306\n-10.102272 10.102272 -7.270653\n10.102272 10.102272 -7.270653\nSr Al F\n32 32 160\ndirect\n0.048190 0.194131 0.467833 Sr\n0.210154 0.305869 0.032167 Sr\n0.016023 0.532167 0.694131 Sr\n0.742321 0.967833 0.805869 Sr\n0.951810 0.805869 0.532167 Sr\n0.789846 0.694131 0.967833 Sr\n0.983977 0.467833 0.305869 Sr\n0.257679 0.032167 0.194131 Sr\n0.539107 0.197099 0.466966 Sr\n0.703171 0.302901 0.033034 Sr\n0.506073 0.533034 0.697099 Sr\n0.236205 0.966966 0.802901 Sr\n0.460893 0.802901 0.533034 Sr\n0.296829 0.697099 0.966966 Sr\n0.493927 0.466966 0.302901 Sr\n0.763795 0.033034 0.197099 Sr\n0.714551 0.318354 0.504849 Sr\n0.037754 0.181646 0.995151 Sr\n0.719400 0.495151 0.818354 Sr\n0.532905 0.004849 0.681646 Sr\n0.285449 0.681646 0.495151 Sr\n0.962246 0.818354 0.004849 Sr\n0.280600 0.504849 0.181646 Sr\n0.467095 0.995151 0.318354 Sr\n0.215160 0.499956 0.818853 Sr\n0.033968 0.000044 0.681147 Sr\n0.534012 0.181147 0.999956 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F\n0.448626 0.531365 0.147221 F\n0.627212 0.968635 0.352779 F\n0.347318 0.350412 0.536300 F\n0.734031 0.149588 0.963700 F\n0.383619 0.463700 0.850412 F\n0.197730 0.036300 0.649588 F\n0.652682 0.649588 0.463700 F\n0.265969 0.850412 0.036300 F\n0.616381 0.536300 0.149588 F\n0.802270 0.963700 0.350412 F\n0.844388 0.353538 0.533756 F\n0.231682 0.146462 0.966244 F\n0.878144 0.466244 0.853538 F\n0.697926 0.033756 0.646462 F\n0.155612 0.646462 0.466244 F\n0.768318 0.853538 0.033756 F\n0.121856 0.533756 0.146462 F\n0.302074 0.966244 0.353538 F\n0.249202 0.254249 0.747938 F\n0.751389 0.245751 0.752062 F\n0.497140 0.252062 0.754249 F\n0.003451 0.247938 0.745751 F\n0.750798 0.745751 0.252062 F\n0.248611 0.754249 0.247938 F\n0.502860 0.747938 0.245751 F\n0.996549 0.752062 0.254249 F\n0.349686 0.365014 0.692678 F\n0.907378 0.134986 0.807322 F\n0.542363 0.307322 0.865014 F\n0.214700 0.192678 0.634986 F\n0.650314 0.634986 0.307322 F\n0.092622 0.865014 0.192678 F\n0.457637 0.692678 0.134986 F\n0.785300 0.807322 0.365014 F\n0.216665 0.503892 0.641170 F\n0.861727 0.996108 0.858830 F\n0.357835 0.358830 0.003893 F\n0.220558 0.141170 0.496107 F\n0.783335 0.496107 0.358830 F\n0.138273 0.003893 0.141170 F\n0.642165 0.641170 0.996108 F\n0.779442 0.858830 0.503892 F\n0.388967 0.505991 0.639159 F\n0.034117 0.994009 0.860841 F\n0.528126 0.360841 0.005991 F\n0.394958 0.139159 0.494009 F\n0.611033 0.494009 0.360841 F\n0.965883 0.005991 0.139159 F\n0.471874 0.639159 0.994009 F\n0.605042 0.860841 0.505991 F\n0.134887 0.962395 0.349735 F\n0.947016 0.537605 0.150265 F\n0.984622 0.650265 0.462395 F\n0.597282 0.849735 0.037605 F\n0.865113 0.037605 0.650265 F\n0.052984 0.462395 0.849735 F\n0.015378 0.349735 0.537605 F\n0.402718 0.150265 0.962395 F\n0.050767 0.634924 0.798281 F\n0.983971 0.865076 0.701719 F\n0.349048 0.201719 0.134924 F\n0.185691 0.298281 0.365076 F\n0.949233 0.365076 0.201719 F\n0.016029 0.134924 0.298281 F\n0.650952 0.798281 0.865076 F\n0.814309 0.701719 0.634924 F\n",
"nsites": 224,
"nelements": 3,
"elements": [
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Sr",
"density": 3.7523684394986296,
"density_atomic": 0.07547037256887097,
"volume": 2968.0521292721505,
"volume_molar": 7.979476654238662,
"formula_full": "Sr32 Al32 F160",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
"energy": -1386.03956576,
"energy_per_atom": -6.187676632857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1312.11956576,
"band_gap": 7.1379,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.105000Z",
"spacegroup": 88
},
{
"id": "mp-1095948",
"created_at": "2022-09-04T14:41:18.588834Z",
"structure_string": "Cs2 K1 Na1\n1.0\n-7.600400 8.869333 11.004045\n7.600400 -8.869333 11.004045\n7.600400 8.869333 -11.004045\nCs K Na\n2 1 1\ndirect\n0.762948 0.000000 0.762948 Cs\n0.237052 0.000000 0.237052 Cs\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cs-K-Na",
"density": 0.18350563074914727,
"density_atomic": 0.001348094175014361,
"volume": 2967.1517570034666,
"volume_molar": 446.7151384239048,
"formula_full": "Cs2 K1 Na1",
"formula_reduced": "Cs2KNa",
"formula_anonymous": "ABC2",
"energy": -1.95109073,
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"band_gap": 0.1589,
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"total_magnetization": 0.0005484,
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"updated_at": "2021-11-28T01:35:18.575000Z",
"spacegroup": 71
},
{
"id": "mp-680711",
"created_at": "2022-09-04T14:42:14.178713Z",
"structure_string": "Ca32 Te40 O112\n1.0\n11.069373 0.000000 0.000000\n0.000000 15.979045 0.000000\n0.000000 0.000000 16.756910\nCa Te O\n32 40 112\ndirect\n0.381074 0.737692 0.318600 Ca\n0.885663 0.089608 0.012457 Ca\n0.385663 0.910392 0.487543 Ca\n0.614337 0.089608 0.512457 Ca\n0.118926 0.737692 0.818600 Ca\n0.123029 0.264472 0.009744 Ca\n0.876971 0.735528 0.990256 Ca\n0.884039 0.256178 0.854632 Ca\n0.618926 0.762308 0.818600 Ca\n0.114337 0.410392 0.512457 Ca\n0.623029 0.735528 0.490256 Ca\n0.115961 0.743822 0.145368 Ca\n0.118926 0.237692 0.681400 Ca\n0.384039 0.743822 0.645368 Ca\n0.884039 0.756178 0.645368 Ca\n0.376971 0.764472 0.990256 Ca\n0.115961 0.243822 0.354632 Ca\n0.384039 0.243822 0.854632 Ca\n0.385663 0.410392 0.012457 Ca\n0.614337 0.589608 0.987543 Ca\n0.123029 0.764472 0.490256 Ca\n0.615961 0.256178 0.354632 Ca\n0.376971 0.264472 0.509744 Ca\n0.381074 0.237692 0.181400 Ca\n0.876971 0.235528 0.509744 Ca\n0.885663 0.589608 0.487543 Ca\n0.881074 0.762308 0.318600 Ca\n0.618926 0.262308 0.681400 Ca\n0.114337 0.910392 0.987543 Ca\n0.623029 0.235528 0.009744 Ca\n0.615961 0.756178 0.145368 Ca\n0.881074 0.262308 0.181400 Ca\n0.112491 0.592243 0.653573 Te\n0.872489 0.085377 0.346578 Te\n0.602303 0.409733 0.159280 Te\n0.897697 0.909733 0.840720 Te\n0.135699 0.407391 0.175445 Te\n0.627511 0.085377 0.846578 Te\n0.135699 0.907391 0.324555 Te\n0.626125 0.397855 0.512976 Te\n0.397697 0.090267 0.659280 Te\n0.127511 0.414623 0.846578 Te\n0.373875 0.602145 0.487024 Te\n0.864301 0.092609 0.675445 Te\n0.626125 0.897855 0.987024 Te\n0.127511 0.914623 0.653422 Te\n0.887509 0.907757 0.153573 Te\n0.635699 0.592609 0.324555 Te\n0.126125 0.102145 0.512976 Te\n0.897697 0.409733 0.659280 Te\n0.887509 0.407757 0.346427 Te\n0.612491 0.407757 0.846427 Te\n0.112491 0.092243 0.846427 Te\n0.372489 0.414623 0.346578 Te\n0.872489 0.585377 0.153422 Te\n0.635699 0.092609 0.175445 Te\n0.373875 0.102145 0.012976 Te\n0.627511 0.585377 0.653422 Te\n0.873875 0.397855 0.012976 Te\n0.397697 0.590267 0.840720 Te\n0.126125 0.602145 0.987024 Te\n0.364301 0.907391 0.824555 Te\n0.387509 0.592243 0.153573 Te\n0.102303 0.090267 0.159280 Te\n0.372489 0.914623 0.153422 Te\n0.602303 0.909733 0.340720 Te\n0.387509 0.092243 0.346427 Te\n0.612491 0.907757 0.653573 Te\n0.102303 0.590267 0.340720 Te\n0.364301 0.407391 0.675445 Te\n0.864301 0.592609 0.824555 Te\n0.873875 0.897855 0.487024 Te\n0.030853 0.165801 0.920149 O\n0.255288 0.841373 0.886416 O\n0.277929 0.169716 0.299052 O\n0.557396 0.988940 0.419431 O\n0.722071 0.330284 0.799052 O\n0.939385 0.170096 0.282152 O\n0.255288 0.341373 0.613584 O\n0.969147 0.334199 0.420149 O\n0.741521 0.877441 0.876479 O\n0.494755 0.630733 0.571710 O\n0.930604 0.178558 0.740008 O\n0.755288 0.158627 0.613584 O\n0.430604 0.321442 0.740008 O\n0.469147 0.665801 0.079851 O\n0.750767 0.051974 0.759225 O\n0.215504 0.533628 0.581122 O\n0.060615 0.829904 0.717848 O\n0.514871 0.324533 0.104852 O\n0.005245 0.130733 0.428290 O\n0.222071 0.169716 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"elements": [
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],
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{
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{
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