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{
"id": "mp-558695",
"created_at": "2022-09-04T14:39:24.731728Z",
"structure_string": "Ba16 Mn16 Si16 O72\n1.0\n8.722921 0.000000 0.000000\n0.000000 10.927653 0.000000\n0.000000 0.000000 18.608460\nBa Mn Si O\n16 16 16 72\ndirect\n0.262427 0.494707 0.005936 Ba\n0.262427 0.005293 0.505936 Ba\n0.762427 0.494707 0.494064 Ba\n0.244222 0.291870 0.240923 Ba\n0.737573 0.505293 0.994064 Ba\n0.744222 0.291870 0.259077 Ba\n0.244222 0.208130 0.740923 Ba\n0.755778 0.708130 0.759077 Ba\n0.755778 0.791870 0.259077 Ba\n0.255778 0.708130 0.740923 Ba\n0.237573 0.505293 0.505936 Ba\n0.762427 0.005293 0.994064 Ba\n0.255778 0.791870 0.240923 Ba\n0.737573 0.994707 0.494064 Ba\n0.744222 0.208130 0.759077 Ba\n0.237573 0.994707 0.005936 Ba\n0.468077 0.462101 0.655135 Mn\n0.031923 0.537899 0.155135 Mn\n0.968077 0.462101 0.844865 Mn\n0.531923 0.962101 0.844865 Mn\n0.031923 0.962101 0.655135 Mn\n0.460410 0.764629 0.417713 Mn\n0.039590 0.264629 0.417713 Mn\n0.460410 0.735371 0.917713 Mn\n0.039590 0.235371 0.917713 Mn\n0.539590 0.235371 0.582287 Mn\n0.960410 0.735371 0.582287 Mn\n0.968077 0.037899 0.344865 Mn\n0.468077 0.037899 0.155135 Mn\n0.539590 0.264629 0.082287 Mn\n0.960410 0.764629 0.082287 Mn\n0.531923 0.537899 0.344865 Mn\n0.046498 0.762613 0.408966 Si\n0.047230 0.031691 0.170815 Si\n0.953502 0.262613 0.091034 Si\n0.952770 0.968309 0.829185 Si\n0.452770 0.968309 0.670815 Si\n0.953502 0.237387 0.591034 Si\n0.047230 0.468309 0.670815 Si\n0.452770 0.531691 0.170815 Si\n0.547230 0.468309 0.829185 Si\n0.453502 0.262613 0.408966 Si\n0.547230 0.031691 0.329185 Si\n0.046498 0.737387 0.908966 Si\n0.453502 0.237387 0.908966 Si\n0.546498 0.762613 0.091034 Si\n0.952770 0.531691 0.329185 Si\n0.546498 0.737387 0.591034 Si\n0.983028 0.795661 0.678835 O\n0.554847 0.840024 0.659383 O\n0.279191 0.313147 0.415585 O\n0.272429 0.930260 0.667341 O\n0.502503 0.531521 0.751772 O\n0.002503 0.968479 0.248228 O\n0.424597 0.869676 0.116509 O\n0.497497 0.468479 0.248228 O\n0.924597 0.869676 0.383491 O\n0.016972 0.204339 0.321165 O\n0.008206 0.936888 0.105226 O\n0.227571 0.069740 0.167341 O\n0.502503 0.968479 0.251772 O\n0.924597 0.630324 0.883491 O\n0.445153 0.159976 0.340617 O\n0.008587 0.403434 0.940096 O\n0.227571 0.430260 0.667341 O\n0.002503 0.531521 0.748228 O\n0.997497 0.031521 0.751772 O\n0.491794 0.063112 0.605226 O\n0.991413 0.596566 0.059904 O\n0.945153 0.340024 0.659383 O\n0.491413 0.903434 0.940096 O\n0.727571 0.430260 0.832659 O\n0.508587 0.096566 0.059904 O\n0.008587 0.096566 0.440096 O\n0.497497 0.031521 0.748228 O\n0.727571 0.069740 0.332659 O\n0.983028 0.704339 0.178835 O\n0.575403 0.369676 0.383491 O\n0.508206 0.936888 0.394774 O\n0.016972 0.295661 0.821165 O\n0.487273 0.686337 0.020071 O\n0.075403 0.369676 0.116509 O\n0.424597 0.630324 0.616509 O\n0.575403 0.130324 0.883491 O\n0.991413 0.903434 0.559904 O\n0.512727 0.313663 0.979929 O\n0.508206 0.563112 0.894774 O\n0.008206 0.563112 0.605226 O\n0.012727 0.186337 0.020071 O\n0.779191 0.186853 0.584415 O\n0.987273 0.813663 0.979929 O\n0.991794 0.436888 0.394774 O\n0.516972 0.204339 0.178835 O\n0.012727 0.313663 0.520071 O\n0.220809 0.813147 0.415585 O\n0.997497 0.468479 0.251772 O\n0.483028 0.704339 0.321165 O\n0.272429 0.569740 0.167341 O\n0.075403 0.130324 0.616509 O\n0.483028 0.795661 0.821165 O\n0.554847 0.659976 0.159383 O\n0.516972 0.295661 0.678835 O\n0.054847 0.840024 0.840617 O\n0.720809 0.686853 0.584415 O\n0.220809 0.686853 0.915585 O\n0.491794 0.436888 0.105226 O\n0.487273 0.813663 0.520071 O\n0.720809 0.813147 0.084415 O\n0.991794 0.063112 0.894774 O\n0.987273 0.686337 0.479929 O\n0.279191 0.186853 0.915585 O\n0.772429 0.930260 0.832659 O\n0.772429 0.569740 0.332659 O\n0.779191 0.313147 0.084415 O\n0.945153 0.159976 0.159383 O\n0.491413 0.596566 0.440096 O\n0.445153 0.340024 0.840617 O\n0.054847 0.659976 0.340617 O\n0.508587 0.403434 0.559904 O\n0.512727 0.186337 0.479929 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Si",
"O"
],
"chemical_system": "Ba-Mn-O-Si",
"density": 4.378947199814135,
"density_atomic": 0.06765220834876096,
"volume": 1773.778017435521,
"volume_molar": 8.901617414992034,
"formula_full": "Ba16 Mn16 Si16 O72",
"formula_reduced": "Ba2Mn2Si2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -973.30667907,
"energy_per_atom": -8.11088899225,
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"energy_uncorrected": -897.15467907,
"band_gap": 1.9934,
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"is_magnetic": true,
"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:34:37.348000Z",
"spacegroup": 61
},
{
"id": "mp-20224",
"created_at": "2022-09-04T14:39:24.687065Z",
"structure_string": "Gd3 In3 Pd3\n1.0\n3.878816 -6.718307 0.000000\n3.878816 6.718307 0.000000\n0.000000 0.000000 3.907923\nGd In Pd\n3 3 3\ndirect\n0.000000 0.590917 0.500000 Gd\n0.409083 0.409083 0.500000 Gd\n0.590917 0.000000 0.500000 Gd\n0.742642 0.742642 0.000000 In\n0.000000 0.257358 0.000000 In\n0.257358 0.000000 0.000000 In\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n",
"nsites": 9,
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"elements": [
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],
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"density": 9.257366319327554,
"density_atomic": 0.04418832015372168,
"volume": 203.67373026833636,
"volume_molar": 13.62835414211327,
"formula_full": "Gd3 In3 Pd3",
"formula_reduced": "GdInPd",
"formula_anonymous": "ABC",
"energy": -73.31478986,
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"updated_at": "2021-11-28T01:34:35.648000Z",
"spacegroup": 189
},
{
"id": "mp-561445",
"created_at": "2022-09-04T14:39:08.328573Z",
"structure_string": "Fe4 P4 O16\n1.0\n7.567301 0.000000 0.000000\n0.000000 5.605026 0.000000\n0.000000 4.660222 8.135005\nFe P O\n4 4 16\ndirect\n0.308885 0.328818 0.560177 Fe\n0.808885 0.671182 0.939823 Fe\n0.691115 0.671182 0.439823 Fe\n0.191115 0.328818 0.060177 Fe\n0.454715 0.684046 0.730190 P\n0.545285 0.315954 0.269810 P\n0.045285 0.684046 0.230190 P\n0.954715 0.315954 0.769810 P\n0.857335 0.517358 0.612553 O\n0.349713 0.952061 0.632939 O\n0.849713 0.047939 0.867061 O\n0.642101 0.740674 0.767252 O\n0.642665 0.517358 0.112553 O\n0.973168 0.449173 0.884367 O\n0.357335 0.482642 0.887447 O\n0.526832 0.449173 0.384367 O\n0.142101 0.259326 0.732748 O\n0.142665 0.482642 0.387447 O\n0.150287 0.952061 0.132939 O\n0.650287 0.047939 0.367061 O\n0.473168 0.550827 0.615633 O\n0.357899 0.259326 0.232748 O\n0.857899 0.740674 0.267252 O\n0.026832 0.550827 0.115633 O\n",
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"elements": [
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"P",
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"density": 2.903227604781421,
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"volume": 345.0455769586037,
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"formula_full": "Fe4 P4 O16",
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"spacegroup": 14
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{
"id": "mp-1190339",
"created_at": "2022-09-04T14:39:07.274603Z",
"structure_string": "Na6 Ca6 Al2 Sb8\n1.0\n5.056445 -8.758020 0.000000\n5.056445 8.758020 0.000000\n0.000000 0.000000 7.600092\nNa Ca Al Sb\n6 6 2 8\ndirect\n0.855132 0.144868 0.548939 Na\n0.289735 0.144868 0.548939 Na\n0.855132 0.710265 0.548939 Na\n0.144868 0.855132 0.048939 Na\n0.710265 0.855132 0.048939 Na\n0.144868 0.289735 0.048939 Na\n0.479325 0.520675 0.730391 Ca\n0.041350 0.520675 0.730391 Ca\n0.479325 0.958650 0.730391 Ca\n0.520675 0.479325 0.230391 Ca\n0.958650 0.479325 0.230391 Ca\n0.520675 0.041350 0.230391 Ca\n0.666667 0.333333 0.859384 Al\n0.333333 0.666667 0.359384 Al\n0.812335 0.187665 0.963667 Sb\n0.375330 0.187665 0.963667 Sb\n0.812335 0.624670 0.963667 Sb\n0.187665 0.812335 0.463667 Sb\n0.624670 0.812335 0.463667 Sb\n0.187665 0.375330 0.463667 Sb\n0.666667 0.333333 0.496989 Sb\n0.333333 0.666667 0.996989 Sb\n",
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"formula_full": "Na6 Ca6 Al2 Sb8",
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"spacegroup": 186
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{
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"structure_string": "U3 Se6\n1.0\n3.846067 -6.661584 0.000000\n3.846067 6.661584 0.000000\n0.000000 0.000000 4.080092\nU Se\n3 6\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.500000 U\n0.333333 0.666667 0.500000 U\n0.000000 0.594108 0.000000 Se\n0.405892 0.405892 0.000000 Se\n0.594108 0.000000 0.000000 Se\n0.259200 0.000000 0.500000 Se\n0.740800 0.740800 0.500000 Se\n0.000000 0.259200 0.500000 Se\n",
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{
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"structure_string": "Mo16\n1.0\n0.000000 -2.630631 0.000000\n0.108516 0.000000 -7.883749\n13.359265 0.000000 2.839927\nMo\n16\ndirect\n0.680222 0.943152 0.581609 Mo\n0.680222 0.056848 0.918391 Mo\n0.319778 0.056848 0.418391 Mo\n0.319778 0.943152 0.081609 Mo\n0.166498 0.825051 0.748431 Mo\n0.166498 0.174949 0.751569 Mo\n0.833502 0.174949 0.251569 Mo\n0.833502 0.825051 0.248431 Mo\n0.938614 0.717554 0.912488 Mo\n0.938614 0.282446 0.587512 Mo\n0.061386 0.282446 0.087512 Mo\n0.061386 0.717554 0.412488 Mo\n0.612436 0.606780 0.084084 Mo\n0.612436 0.393220 0.415916 Mo\n0.387564 0.393220 0.915916 Mo\n0.387564 0.606780 0.584084 Mo\n",
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{
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