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{
"id": "mp-624009",
"created_at": "2022-09-04T14:45:34.902687Z",
"structure_string": "Fe4 Te2 W2 C20 Se2 O20\n1.0\n6.956457 0.000000 0.000000\n0.777395 9.537824 0.000000\n1.892233 1.882079 13.575142\nFe Te W C Se O\n4 2 2 20 2 20\ndirect\n0.280977 0.999729 0.271131 Fe\n0.646700 0.668777 0.634468 Fe\n0.353300 0.331223 0.365532 Fe\n0.719023 0.000271 0.728869 Fe\n0.431211 0.885760 0.680741 Te\n0.568789 0.114240 0.319259 Te\n0.394251 0.272352 0.164709 W\n0.605749 0.727648 0.835291 W\n0.214440 0.246063 0.062885 C\n0.446450 0.864818 0.221252 C\n0.725155 0.524356 0.865223 C\n0.298787 0.258763 0.490533 C\n0.635635 0.388876 0.135746 C\n0.364365 0.611124 0.864254 C\n0.792442 0.503993 0.637205 C\n0.569736 0.416327 0.375476 C\n0.785560 0.753937 0.937115 C\n0.553550 0.135182 0.778748 C\n0.207558 0.496007 0.362795 C\n0.086270 0.951943 0.210199 C\n0.425847 0.843809 0.928915 C\n0.574153 0.156191 0.071085 C\n0.274845 0.475644 0.134777 C\n0.701213 0.741237 0.509467 C\n0.221121 0.909600 0.391066 C\n0.913730 0.048057 0.789801 C\n0.430264 0.583673 0.624524 C\n0.778879 0.090400 0.608934 C\n0.103227 0.220479 0.302096 Se\n0.896773 0.779521 0.697904 Se\n0.707385 0.470753 0.385133 O\n0.324926 0.907441 0.983151 O\n0.675074 0.092559 0.016849 O\n0.112037 0.230623 0.006473 O\n0.117014 0.603034 0.362735 O\n0.548379 0.774609 0.191540 O\n0.228250 0.544731 0.880146 O\n0.961236 0.918700 0.173191 O\n0.292615 0.529247 0.614867 O\n0.734034 0.789590 0.427427 O\n0.211324 0.590994 0.116391 O\n0.887963 0.769377 0.993527 O\n0.038764 0.081300 0.826809 O\n0.771750 0.455269 0.119854 O\n0.815821 0.148506 0.529518 O\n0.184179 0.851494 0.470482 O\n0.451621 0.225391 0.808460 O\n0.265966 0.210410 0.572573 O\n0.788676 0.409006 0.883609 O\n0.882986 0.396966 0.637265 O\n",
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"W",
"C",
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],
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"volume": 900.7033754625647,
"volume_molar": 10.84832502008539,
"formula_full": "Fe4 Te2 W2 C20 Se2 O20",
"formula_reduced": "Fe2TeWC10SeO10",
"formula_anonymous": "ABCD2E10F10",
"energy": -386.52966679,
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"updated_at": "2021-11-28T01:37:02.786000Z",
"spacegroup": 2
},
{
"id": "mp-1518516",
"created_at": "2022-09-04T14:45:35.072683Z",
"structure_string": "Ba1 Sr1 Bi1 Sb1 O6\n1.0\n-0.000000 -4.308405 -4.308405\n4.308405 0.000000 -4.308405\n4.308405 -4.308405 -0.000000\nBa Sr Bi Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.733388 0.266612 0.266612 O\n0.266612 0.733388 0.733388 O\n0.733388 0.266612 0.733388 O\n0.266612 0.733388 0.266612 O\n0.733388 0.733388 0.266612 O\n0.266612 0.266612 0.733388 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Bi",
"Sb",
"O"
],
"chemical_system": "Ba-Bi-O-Sb-Sr",
"density": 6.765602269423257,
"density_atomic": 0.06252021180628144,
"volume": 159.948274503371,
"volume_molar": 9.632310233784192,
"formula_full": "Ba1 Sr1 Bi1 Sb1 O6",
"formula_reduced": "BaSrBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -65.40485896999999,
"energy_per_atom": -6.540485896999999,
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"updated_at": "2021-11-28T01:37:08.224000Z",
"spacegroup": 216
},
{
"id": "mp-755147",
"created_at": "2022-09-04T14:45:34.050456Z",
"structure_string": "Li3 Ti1 Cr2 O6\n1.0\n15.565907 0.042322 0.025773\n9.536438 2.865084 0.021122\n9.536452 1.323880 2.540898\nLi Ti Cr O\n3 1 2 6\ndirect\n0.166668 0.499999 0.500001 Li\n0.500108 0.498162 0.498165 Li\n0.833227 0.501834 0.501837 Li\n0.666669 0.999998 0.000000 Ti\n0.002882 0.998232 0.998205 Cr\n0.330442 0.001785 0.001786 Cr\n0.246198 0.258028 0.258036 O\n0.580693 0.259166 0.259178 O\n0.087138 0.741967 0.741967 O\n0.919412 0.250933 0.250943 O\n0.413923 0.749063 0.749059 O\n0.752641 0.740833 0.740824 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-Li-O-Ti",
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"density_atomic": 0.10763589134022684,
"volume": 111.48697567867151,
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"formula_full": "Li3 Ti1 Cr2 O6",
"formula_reduced": "Li3TiCr2O6",
"formula_anonymous": "AB2C3D6",
"energy": -93.43444784,
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"updated_at": "2021-11-28T01:37:03.405000Z",
"spacegroup": 12
},
{
"id": "mp-1214041",
"created_at": "2022-09-04T14:45:34.076180Z",
"structure_string": "Ca7 Mg6 Si14\n1.0\n0.000000 0.000000 -4.215257\n-6.467187 -11.201497 0.000000\n-6.467187 11.201497 0.000000\nCa Mg Si\n7 6 14\ndirect\n0.000000 0.813390 0.186610 Ca\n0.000000 0.186610 0.813390 Ca\n0.000000 0.373220 0.186610 Ca\n0.000000 0.626780 0.813390 Ca\n0.000000 0.813390 0.626780 Ca\n0.000000 0.186610 0.373220 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.413681 0.586319 Mg\n0.500000 0.586319 0.413681 Mg\n0.500000 0.172638 0.586319 Mg\n0.500000 0.827362 0.413681 Mg\n0.500000 0.413681 0.827362 Mg\n0.500000 0.586319 0.172638 Mg\n0.500000 0.643164 0.643164 Si\n0.500000 0.356836 0.356836 Si\n0.500000 0.000000 0.356836 Si\n0.500000 0.000000 0.643164 Si\n0.500000 0.356836 0.000000 Si\n0.500000 0.643164 0.000000 Si\n0.500000 0.818969 0.818969 Si\n0.500000 0.181031 0.181031 Si\n0.500000 0.000000 0.181031 Si\n0.500000 0.000000 0.818969 Si\n0.500000 0.181031 0.000000 Si\n0.500000 0.818969 0.000000 Si\n0.000000 0.666667 0.333333 Si\n0.000000 0.333333 0.666667 Si\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"Mg",
"Si"
],
"chemical_system": "Ca-Mg-Si",
"density": 2.2283899973805985,
"density_atomic": 0.04420976684201015,
"volume": 610.7247770948062,
"volume_molar": 13.621742864016838,
"formula_full": "Ca7 Mg6 Si14",
"formula_reduced": "Ca7(Mg3Si7)2",
"formula_anonymous": "A6B7C14",
"energy": -106.41542294,
"energy_per_atom": -3.9413119607407405,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:03.451000Z",
"spacegroup": 191
},
{
"id": "mp-980094",
"created_at": "2022-09-04T14:45:34.150966Z",
"structure_string": "Ti2 Pd2\n1.0\n2.800853 0.000000 0.000000\n0.000000 4.588116 0.000000\n0.000000 0.000000 4.915354\nTi Pd\n2 2\ndirect\n0.000000 0.250000 0.702085 Ti\n0.000000 0.750000 0.297915 Ti\n0.500000 0.250000 0.186917 Pd\n0.500000 0.750000 0.813083 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
"chemical_system": "Pd-Ti",
"density": 8.11201829485618,
"density_atomic": 0.06332577085068891,
"volume": 63.16543717140531,
"volume_molar": 9.509778845328476,
"formula_full": "Ti2 Pd2",
"formula_reduced": "TiPd",
"formula_anonymous": "AB",
"energy": -28.32776123,
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"spacegroup": 51
},
{
"id": "mp-1202153",
"created_at": "2022-09-04T14:45:34.236258Z",
"structure_string": "Na4 Nb8 O22\n1.0\n3.125597 5.508845 0.000000\n-3.125597 5.508845 0.000000\n0.000000 3.588882 12.453661\nNa Nb O\n4 8 22\ndirect\n0.333659 0.848099 0.496751 Na\n0.848099 0.333659 0.996751 Na\n0.177197 0.667813 0.995564 Na\n0.667813 0.177197 0.495564 Na\n0.752739 0.609125 0.253426 Nb\n0.609125 0.752739 0.753426 Nb\n0.391671 0.247805 0.253041 Nb\n0.247805 0.391671 0.753041 Nb\n0.125021 0.884832 0.241117 Nb\n0.884832 0.125021 0.741117 Nb\n0.524906 0.000159 0.997911 Nb\n0.000159 0.524906 0.497911 Nb\n0.747046 0.718974 0.093608 O\n0.718974 0.747046 0.593608 O\n0.276793 0.257206 0.407779 O\n0.257206 0.276793 0.907779 O\n0.751435 0.564802 0.409131 O\n0.564802 0.751435 0.909131 O\n0.436961 0.242674 0.093675 O\n0.242674 0.436961 0.593675 O\n0.221021 0.939335 0.091658 O\n0.939335 0.221021 0.591658 O\n0.054483 0.784933 0.410219 O\n0.784933 0.054483 0.910219 O\n0.988561 0.250827 0.251169 O\n0.250827 0.988561 0.751169 O\n0.751134 0.002750 0.250641 O\n0.002750 0.751134 0.750641 O\n0.403020 0.907286 0.283684 O\n0.907286 0.403020 0.783684 O\n0.094555 0.592138 0.218140 O\n0.592138 0.094555 0.718140 O\n0.494044 0.506976 0.251044 O\n0.506976 0.494044 0.751044 O\n",
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],
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"density": 4.59675426776848,
"density_atomic": 0.07927903357060595,
"volume": 428.8649655361853,
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"formula_full": "Na4 Nb8 O22",
"formula_reduced": "Na2Nb4O11",
"formula_anonymous": "A2B4C11",
"energy": -293.97577102,
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{
"id": "mp-1236215",
"created_at": "2022-09-04T14:45:34.336955Z",
"structure_string": "Cs1 Li1 Ac1 O3\n1.0\n4.705820 0.000000 0.000000\n0.000000 5.403397 0.000000\n0.000000 0.000000 4.709568\nCs Li Ac O\n1 1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Li\n0.499999 0.499999 0.499999 Ac\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
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"formula_full": "Cs1 Li1 Ac1 O3",
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{
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}