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{
"id": "mp-1195474",
"created_at": "2022-09-04T14:48:03.332531Z",
"structure_string": "Mn4 Sb12 Xe4 F92\n1.0\n10.838215 0.000000 0.000000\n0.000000 11.357354 0.000000\n0.000000 11.321027 15.964407\nMn Sb Xe F\n4 12 4 92\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.704805 0.211256 0.493776 Sb\n0.795195 0.211256 0.993776 Sb\n0.295195 0.788744 0.506224 Sb\n0.204805 0.788744 0.006224 Sb\n0.800331 0.685221 0.516034 Sb\n0.699669 0.685221 0.016034 Sb\n0.199669 0.314779 0.483966 Sb\n0.300331 0.314779 0.983966 Sb\n0.998136 0.213639 0.245786 Sb\n0.501864 0.213639 0.745786 Sb\n0.001864 0.786361 0.754214 Sb\n0.498136 0.786361 0.254214 Sb\n0.948302 0.799281 0.244403 Xe\n0.551698 0.799281 0.744403 Xe\n0.051698 0.200719 0.755597 Xe\n0.448302 0.200719 0.255597 Xe\n0.058148 0.663860 0.243617 F\n0.441852 0.663860 0.743617 F\n0.941852 0.336140 0.756383 F\n0.558148 0.336140 0.256383 F\n0.055889 0.753657 0.337123 F\n0.444111 0.753657 0.837123 F\n0.944111 0.246343 0.662877 F\n0.555889 0.246343 0.162877 F\n0.872207 0.804712 0.151805 F\n0.627793 0.804712 0.651805 F\n0.127793 0.195288 0.848195 F\n0.372207 0.195288 0.348195 F\n0.073937 0.937061 0.167843 F\n0.426063 0.937061 0.667843 F\n0.926063 0.062939 0.832157 F\n0.573937 0.062939 0.332157 F\n0.855973 0.620234 0.321315 F\n0.644027 0.620234 0.821315 F\n0.144027 0.379766 0.678685 F\n0.355973 0.379766 0.178685 F\n0.590062 0.364397 0.471824 F\n0.909938 0.364397 0.971824 F\n0.409938 0.635603 0.528176 F\n0.090062 0.635603 0.028176 F\n0.646191 0.088177 0.607472 F\n0.853809 0.088177 0.107472 F\n0.353809 0.911823 0.392528 F\n0.146191 0.911823 0.892528 F\n0.583202 0.135007 0.460630 F\n0.916798 0.135007 0.960630 F\n0.416798 0.864993 0.539370 F\n0.083202 0.864993 0.039370 F\n0.821234 0.057520 0.517905 F\n0.678766 0.057520 0.017905 F\n0.178766 0.942480 0.482095 F\n0.321234 0.942480 0.982095 F\n0.767636 0.328765 0.382941 F\n0.732364 0.328765 0.882941 F\n0.232364 0.671235 0.617059 F\n0.267636 0.671235 0.117059 F\n0.824049 0.284806 0.530644 F\n0.675951 0.284806 0.030644 F\n0.175951 0.715194 0.469356 F\n0.324049 0.715194 0.969356 F\n0.675094 0.548386 0.527346 F\n0.824906 0.548386 0.027346 F\n0.324906 0.451614 0.472654 F\n0.175094 0.451614 0.972654 F\n0.927271 0.550303 0.544718 F\n0.572729 0.550303 0.044718 F\n0.072729 0.449697 0.455282 F\n0.427271 0.449697 0.955282 F\n0.820789 0.760287 0.400160 F\n0.679211 0.760287 0.900160 F\n0.179211 0.239713 0.599840 F\n0.320789 0.239713 0.099840 F\n0.922647 0.825737 0.503173 F\n0.577353 0.825737 0.003173 F\n0.077353 0.174263 0.496827 F\n0.422647 0.174263 0.996827 F\n0.673810 0.823318 0.483684 F\n0.826190 0.823318 0.983684 F\n0.326190 0.176682 0.516316 F\n0.173810 0.176682 0.016316 F\n0.779838 0.613533 0.630055 F\n0.720162 0.613533 0.130055 F\n0.220162 0.386467 0.369945 F\n0.279838 0.386467 0.869945 F\n0.977197 0.123117 0.365800 F\n0.522803 0.123117 0.865800 F\n0.022803 0.876883 0.634200 F\n0.477197 0.876883 0.134200 F\n0.964791 0.030857 0.263762 F\n0.535209 0.030857 0.763762 F\n0.035209 0.969143 0.736238 F\n0.464791 0.969143 0.236238 F\n0.168792 0.158993 0.264815 F\n0.331208 0.158993 0.764815 F\n0.831208 0.841007 0.735185 F\n0.668792 0.841007 0.235185 F\n0.021723 0.305415 0.125495 F\n0.478277 0.305415 0.625495 F\n0.978277 0.694585 0.874505 F\n0.521723 0.694585 0.374505 F\n0.036318 0.391809 0.227923 F\n0.463682 0.391809 0.727923 F\n0.963682 0.608191 0.772077 F\n0.536318 0.608191 0.272077 F\n0.827527 0.255758 0.227397 F\n0.672473 0.255758 0.727397 F\n0.172473 0.744242 0.772603 F\n0.327527 0.744242 0.272603 F\n",
"nsites": 112,
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"elements": [
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"Sb",
"Xe",
"F"
],
"chemical_system": "F-Mn-Sb-Xe",
"density": 3.341079144238205,
"density_atomic": 0.056994153384367786,
"volume": 1965.1138467602727,
"volume_molar": 10.566243030906637,
"formula_full": "Mn4 Sb12 Xe4 F92",
"formula_reduced": "MnSb3XeF23",
"formula_anonymous": "ABC3D23",
"energy": -500.37711009,
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"band_gap": 0.8478000000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.699000Z",
"spacegroup": 14
},
{
"id": "mp-1038860",
"created_at": "2022-09-04T14:48:03.337854Z",
"structure_string": "Ce4 Mg2\n1.0\n1.603818 6.355039 0.000000\n-1.603818 6.355039 0.000000\n0.000000 2.421322 7.689209\nCe Mg\n4 2\ndirect\n0.979794 0.979794 0.021572 Ce\n0.317638 0.317638 0.348183 Ce\n0.684589 0.684589 0.672212 Ce\n0.284272 0.284272 0.920847 Ce\n0.603001 0.603001 0.278229 Mg\n0.964038 0.964038 0.592290 Mg\n",
"nsites": 6,
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"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 6.452591825114854,
"density_atomic": 0.038279502573837255,
"volume": 156.7418486806774,
"volume_molar": 15.732024595627662,
"formula_full": "Ce4 Mg2",
"formula_reduced": "Ce2Mg",
"formula_anonymous": "AB2",
"energy": -26.57484262,
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"updated_at": "2021-11-28T01:38:25.321000Z",
"spacegroup": 8
},
{
"id": "mp-1210726",
"created_at": "2022-09-04T14:48:03.379720Z",
"structure_string": "Mg3 Fe2 H4 Se6 O20\n1.0\n6.450384 -0.015070 1.261054\n1.839764 7.850404 0.596558\n0.001252 0.009907 9.057265\nMg Fe H Se O\n3 2 4 6 20\ndirect\n0.500000 0.000000 0.000000 Mg\n0.312860 0.675836 0.264999 Mg\n0.687140 0.324164 0.735001 Mg\n0.134698 0.396859 0.117840 Fe\n0.865302 0.603141 0.882160 Fe\n0.316044 0.467651 0.536403 H\n0.683956 0.532349 0.463597 H\n0.148221 0.642080 0.556637 H\n0.851780 0.357920 0.443363 H\n0.236351 0.077115 0.365589 Se\n0.763649 0.922885 0.634411 Se\n0.666693 0.291108 0.128476 Se\n0.333307 0.708892 0.871524 Se\n0.199917 0.217481 0.776596 Se\n0.800083 0.782519 0.223404 Se\n0.334308 0.796367 0.037575 O\n0.665692 0.203633 0.962425 O\n0.455836 0.056528 0.220597 O\n0.544164 0.943472 0.779403 O\n0.135415 0.907869 0.346539 O\n0.864585 0.092131 0.653461 O\n0.056871 0.248297 0.292454 O\n0.943129 0.751703 0.707546 O\n0.230604 0.203487 0.969072 O\n0.769396 0.796513 0.030928 O\n0.829988 0.439851 0.070471 O\n0.170012 0.560149 0.929529 O\n0.416102 0.432905 0.161394 O\n0.583898 0.567095 0.838606 O\n0.393834 0.315041 0.688160 O\n0.606166 0.684959 0.311840 O\n0.260355 0.573924 0.482654 O\n0.739645 0.426076 0.517346 O\n0.026109 0.618342 0.231065 O\n0.973891 0.381658 0.768935 O\n",
"nsites": 35,
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"elements": [
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"Fe",
"H",
"Se",
"O"
],
"chemical_system": "Fe-H-Mg-O-Se",
"density": 3.555039347268386,
"density_atomic": 0.07627491673828009,
"volume": 458.86644648980064,
"volume_molar": 7.895309516578821,
"formula_full": "Mg3 Fe2 H4 Se6 O20",
"formula_reduced": "Mg3Fe2H4(Se3O10)2",
"formula_anonymous": "A2B3C4D6E20",
"energy": -214.07401183000005,
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"updated_at": "2021-11-28T01:38:21.474000Z",
"spacegroup": 2
},
{
"id": "mp-1518229",
"created_at": "2022-09-04T14:48:03.403120Z",
"structure_string": "Ba1 Ca1 Eu1 Nb1 O6\n1.0\n0.000000 -4.276506 -4.276506\n4.276506 0.000000 -4.276506\n4.276506 -4.276506 0.000000\nBa Ca Eu Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Nb\n0.734991 0.265009 0.265009 O\n0.265009 0.734991 0.734991 O\n0.734991 0.265009 0.734991 O\n0.265009 0.734991 0.265009 O\n0.734991 0.734991 0.265009 O\n0.265009 0.265009 0.734991 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 5.5018583738776305,
"density_atomic": 0.06392971189850592,
"volume": 156.42179047945476,
"volume_molar": 9.419940401985045,
"formula_full": "Ba1 Ca1 Eu1 Nb1 O6",
"formula_reduced": "BaCaEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -84.94738051,
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"updated_at": "2021-11-28T01:38:21.133000Z",
"spacegroup": 216
},
{
"id": "mp-1523140",
"created_at": "2022-09-04T14:48:03.412455Z",
"structure_string": "Sr1 Nb1 V1 In1 O6\n1.0\n0.000000 -3.998737 -3.998737\n3.998737 0.000000 -3.998737\n3.998737 -3.998737 -0.000000\nSr Nb V In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 In\n0.747701 0.252299 0.252299 O\n0.252299 0.747701 0.747701 O\n0.747701 0.252299 0.747701 O\n0.252299 0.747701 0.252299 O\n0.747701 0.747701 0.252299 O\n0.252299 0.252299 0.747701 O\n",
"nsites": 10,
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"elements": [
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"V",
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],
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"density": 5.743149452670651,
"density_atomic": 0.07819905066432192,
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"formula_full": "Sr1 Nb1 V1 In1 O6",
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"spacegroup": 216
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{
"id": "mp-778473",
"created_at": "2022-09-04T14:48:03.413233Z",
"structure_string": "Gd12 Sb4 O28\n1.0\n7.554752 0.000000 0.000000\n0.000000 7.572805 0.000000\n0.000000 0.000000 10.729036\nGd Sb O\n12 4 28\ndirect\n0.772916 0.004585 0.250000 Gd\n0.965894 0.253420 0.520115 Gd\n0.965894 0.253420 0.979885 Gd\n0.465894 0.246580 0.020115 Gd\n0.465894 0.246580 0.479885 Gd\n0.272916 0.495415 0.750000 Gd\n0.727084 0.504585 0.250000 Gd\n0.534106 0.753420 0.520115 Gd\n0.534106 0.753420 0.979885 Gd\n0.034106 0.746580 0.020115 Gd\n0.034106 0.746580 0.479885 Gd\n0.227084 0.995415 0.750000 Gd\n0.752009 0.001580 0.750000 Sb\n0.252009 0.498420 0.250000 Sb\n0.747991 0.501580 0.750000 Sb\n0.247991 0.998420 0.250000 Sb\n0.052920 0.032560 0.124143 O\n0.052920 0.032560 0.375857 O\n0.570720 0.036133 0.618188 O\n0.570720 0.036133 0.881812 O\n0.337413 0.247753 0.250000 O\n0.731994 0.251420 0.116849 O\n0.731994 0.251420 0.383151 O\n0.231994 0.248580 0.616849 O\n0.231994 0.248580 0.883151 O\n0.837413 0.252247 0.750000 O\n0.070720 0.463867 0.118188 O\n0.070720 0.463867 0.381812 O\n0.552920 0.467440 0.624143 O\n0.552920 0.467440 0.875857 O\n0.447080 0.532560 0.124143 O\n0.447080 0.532560 0.375857 O\n0.929280 0.536133 0.618188 O\n0.929280 0.536133 0.881812 O\n0.162587 0.747753 0.250000 O\n0.768006 0.751420 0.116849 O\n0.768006 0.751420 0.383151 O\n0.268006 0.748580 0.616849 O\n0.268006 0.748580 0.883151 O\n0.662587 0.752247 0.750000 O\n0.429280 0.963867 0.118188 O\n0.429280 0.963867 0.381812 O\n0.947080 0.967440 0.624143 O\n0.947080 0.967440 0.875857 O\n",
"nsites": 44,
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"elements": [
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"O"
],
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"density": 7.6343486300858014,
"density_atomic": 0.07168280442895818,
"volume": 613.8152706289073,
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"formula_full": "Gd12 Sb4 O28",
"formula_reduced": "Gd3SbO7",
"formula_anonymous": "AB3C7",
"energy": -471.58277978,
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"spacegroup": 62
},
{
"id": "mp-1979194",
"created_at": "2022-09-04T14:48:03.274211Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n4.999063 -0.211491 -0.302801\n-2.262317 4.463100 -0.300825\n2.354628 3.666375 18.993119\nLi Mn Co O\n14 4 6 24\ndirect\n0.588345 0.920138 0.250001 Li\n0.079130 0.412233 0.749889 Li\n0.956958 0.284386 0.137326 Li\n0.449730 0.791998 0.637637 Li\n0.208118 0.548754 0.362536 Li\n0.716989 0.045244 0.862615 Li\n0.291601 0.942706 0.134773 Li\n0.803190 0.461301 0.636434 Li\n0.538236 0.195595 0.363528 Li\n0.057424 0.708586 0.865157 Li\n0.631651 0.640399 0.136727 Li\n0.114057 0.131329 0.635807 Li\n0.867576 0.883682 0.364207 Li\n0.361418 0.369707 0.863344 Li\n0.498420 0.500510 0.500036 Mn\n0.668537 0.331905 0.000004 Mn\n0.161965 0.836991 0.500034 Mn\n0.005159 0.995438 0.999955 Mn\n0.334188 0.666476 0.999955 Co\n0.833030 0.165838 0.500025 Co\n0.254234 0.249287 0.250036 Co\n0.750457 0.746040 0.750038 Co\n0.912094 0.582516 0.249964 Co\n0.416822 0.088558 0.750025 Co\n0.646008 0.971380 0.053075 O\n0.138353 0.478506 0.553199 O\n0.520240 0.860644 0.446837 O\n0.029070 0.354680 0.946850 O\n0.904892 0.260715 0.307463 O\n0.418026 0.755796 0.805880 O\n0.245904 0.582875 0.194066 O\n0.738753 0.095202 0.692504 O\n0.010362 0.675343 0.056040 O\n0.475456 0.139624 0.551864 O\n0.307186 0.309630 0.052790 O\n0.842098 0.841737 0.556847 O\n0.859199 0.523603 0.448198 O\n0.325232 0.990472 0.943890 O\n0.157032 0.156869 0.443206 O\n0.690836 0.693435 0.947124 O\n0.201827 0.889247 0.305901 O\n0.700597 0.378368 0.807693 O\n0.577088 0.551808 0.307671 O\n0.082227 0.051167 0.807300 O\n0.623516 0.300765 0.192401 O\n0.109280 0.797474 0.694070 O\n0.950207 0.918948 0.192653 O\n0.447283 0.422093 0.692427 O\n",
"nsites": 48,
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"elements": [
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"Co",
"O"
],
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"density": 4.1101601843301205,
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"volume": 426.031237251613,
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"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -313.51391104,
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"updated_at": "2021-11-28T01:38:25.062000Z",
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},
{
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