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{
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{
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"structure_string": "Zn2 Ni4 O8\n1.0\n5.121411 -2.940480 0.000000\n5.121411 2.940480 0.000000\n3.433123 0.000000 4.805096\nZn Ni O\n2 4 8\ndirect\n0.004003 0.004003 0.004003 Zn\n0.624389 0.624389 0.624389 Zn\n0.246910 0.246910 0.246910 Ni\n0.627474 0.120530 0.627474 Ni\n0.627474 0.627474 0.120530 Ni\n0.120530 0.627474 0.627474 Ni\n0.849987 0.374627 0.374627 O\n0.374627 0.374627 0.849987 O\n0.374627 0.849987 0.374627 O\n0.375192 0.375192 0.375192 O\n0.870335 0.870335 0.870335 O\n0.870828 0.412798 0.870828 O\n0.870828 0.870828 0.412798 O\n0.412798 0.870828 0.870828 O\n",
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"formula_full": "Zn2 Ni4 O8",
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},
{
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{
"id": "mp-1198538",
"created_at": "2022-09-04T14:43:05.138652Z",
"structure_string": "Ta12 Br28\n1.0\n6.928505 -7.178104 0.000000\n6.928505 7.178104 0.000000\n0.000000 0.000000 11.859019\nTa Br\n12 28\ndirect\n0.159855 0.952349 0.606791 Ta\n0.047651 0.840145 0.393209 Ta\n0.547651 0.340145 0.106791 Ta\n0.659855 0.452349 0.893209 Ta\n0.840145 0.047651 0.393209 Ta\n0.952349 0.159855 0.606791 Ta\n0.452349 0.659855 0.893209 Ta\n0.340145 0.547651 0.106791 Ta\n0.880958 0.880958 0.585294 Ta\n0.119042 0.119042 0.414706 Ta\n0.619042 0.619042 0.085294 Ta\n0.380958 0.380958 0.914706 Ta\n0.137750 0.137750 0.762782 Br\n0.862250 0.862250 0.237218 Br\n0.362250 0.362250 0.262782 Br\n0.637750 0.637750 0.737218 Br\n0.252151 0.747849 0.500000 Br\n0.752151 0.247849 0.000000 Br\n0.747849 0.252151 0.500000 Br\n0.247849 0.752151 0.000000 Br\n0.030790 0.784927 0.742769 Br\n0.215073 0.969210 0.257231 Br\n0.715073 0.469210 0.242769 Br\n0.530790 0.284927 0.757231 Br\n0.969210 0.215073 0.257231 Br\n0.784927 0.030790 0.742769 Br\n0.284927 0.530790 0.757231 Br\n0.469210 0.715073 0.242769 Br\n0.351423 0.105005 0.513616 Br\n0.894995 0.648577 0.486384 Br\n0.394995 0.148577 0.013616 Br\n0.851423 0.605005 0.986384 Br\n0.648577 0.894995 0.486384 Br\n0.105005 0.351423 0.513616 Br\n0.605005 0.851423 0.986384 Br\n0.148577 0.394995 0.013616 Br\n0.386536 0.886536 0.750000 Br\n0.113464 0.613464 0.250000 Br\n0.613464 0.113464 0.250000 Br\n0.886536 0.386536 0.750000 Br\n",
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{
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"created_at": "2022-09-04T14:43:05.334087Z",
"structure_string": "Dy1 Ho1 Mn4\n1.0\n0.000000 3.625296 3.625296\n3.625296 0.000000 3.625296\n3.625296 3.625296 0.000000\nDy Ho Mn\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ho\n0.625028 0.625028 0.124915 Mn\n0.625028 0.124915 0.625028 Mn\n0.124915 0.625028 0.625028 Mn\n0.625028 0.625028 0.625028 Mn\n",
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{
"id": "mp-1087474",
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"structure_string": "Pr2 Cl2 O4\n1.0\n3.813390 0.000000 0.000000\n0.000000 6.549150 0.000000\n0.000000 2.354835 6.271633\nPr Cl O\n2 2 4\ndirect\n0.250000 0.691164 0.164179 Pr\n0.750000 0.308836 0.835821 Pr\n0.750000 0.735969 0.477386 Cl\n0.250000 0.264031 0.522614 Cl\n0.750000 0.915239 0.956712 O\n0.250000 0.084761 0.043288 O\n0.750000 0.455380 0.118291 O\n0.250000 0.544620 0.881709 O\n",
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{
"id": "mp-1235548",
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"structure_string": "Rb2 Li1 Nb2 Te2 O12\n1.0\n-5.238249 0.001604 -5.240915\n5.239853 -5.239853 0.000000\n-5.307435 -5.307435 0.066053\nRb Li Nb Te O\n2 1 2 2 12\ndirect\n0.668712 0.334356 0.499729 Rb\n0.331288 0.665644 0.500271 Rb\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.861415 0.930707 0.323963 O\n0.637854 0.318927 0.928322 O\n0.253792 0.928021 0.920784 O\n0.245744 0.309028 0.316411 O\n0.253792 0.325771 0.920784 O\n0.245744 0.936716 0.316411 O\n0.138585 0.069293 0.676037 O\n0.362146 0.681073 0.071678 O\n0.746208 0.071979 0.079216 O\n0.754256 0.690972 0.683589 O\n0.746208 0.674229 0.079216 O\n0.754256 0.063284 0.683589 O\n",
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{
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"structure_string": "Sm3 Si3 Ag3\n1.0\n3.593674 -6.224426 0.000000\n3.593674 6.224426 0.000000\n0.000000 0.000000 4.268899\nSm Si Ag\n3 3 3\ndirect\n0.584148 0.000000 0.000000 Sm\n0.415852 0.415852 0.000000 Sm\n0.000000 0.584148 0.000000 Sm\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.248789 0.000000 0.500000 Ag\n0.000000 0.248789 0.500000 Ag\n0.751211 0.751211 0.500000 Ag\n",
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{
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"structure_string": "Co3 Ni2 Te3 O16\n1.0\n2.998858 5.072300 0.000000\n-2.998858 5.072300 0.000000\n0.000000 0.017113 9.173155\nCo Ni Te O\n3 2 3 16\ndirect\n0.831061 0.831061 0.787842 Co\n0.661260 0.168842 0.289022 Co\n0.168842 0.661260 0.289022 Co\n0.678951 0.678951 0.491726 Ni\n0.345889 0.345889 0.025352 Ni\n0.828749 0.335908 0.785877 Te\n0.335908 0.828749 0.785877 Te\n0.165016 0.165016 0.289330 Te\n0.836807 0.322706 0.399608 O\n0.511540 0.511540 0.662187 O\n0.670179 0.670179 0.904621 O\n0.994714 0.994714 0.672918 O\n0.995015 0.995015 0.183127 O\n0.322706 0.836807 0.399608 O\n0.959389 0.524599 0.669248 O\n0.524599 0.959389 0.669248 O\n0.167005 0.167005 0.899697 O\n0.840078 0.840078 0.384660 O\n0.483467 0.045501 0.163971 O\n0.045501 0.483467 0.163971 O\n0.337484 0.337484 0.396572 O\n0.678575 0.160849 0.896731 O\n0.479464 0.479464 0.177113 O\n0.160849 0.678575 0.896731 O\n",
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{
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{
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"structure_string": "Lu1 Al8 Ni3\n1.0\n1.937213 -7.320625 0.000000\n1.937213 7.320625 0.000000\n0.000000 0.000000 6.799131\nLu Al Ni\n1 8 3\ndirect\n0.874254 0.125746 0.500000 Lu\n0.311266 0.688734 0.192662 Al\n0.680336 0.319664 0.290124 Al\n0.311266 0.688734 0.807338 Al\n0.680336 0.319664 0.709876 Al\n0.933599 0.066401 0.000000 Al\n0.073517 0.926483 0.500000 Al\n0.504447 0.495553 0.232345 Al\n0.504447 0.495553 0.767655 Al\n0.770351 0.229649 0.000000 Ni\n0.232974 0.767026 0.500000 Ni\n0.123208 0.876792 0.000000 Ni\n",
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"density": 4.881420696803077,
"density_atomic": 0.06222606038373956,
"volume": 192.8452472484623,
"volume_molar": 9.67784353189369,
"formula_full": "Lu1 Al8 Ni3",
"formula_reduced": "LuAl8Ni3",
"formula_anonymous": "AB3C8",
"energy": -55.41409915,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:04.871000Z",
"spacegroup": 38
},
{
"id": "mp-761073",
"created_at": "2022-09-04T14:43:05.313744Z",
"structure_string": "Na6 Fe4 P6 O24\n1.0\n7.938507 -4.422529 0.000000\n7.938507 4.422529 0.000000\n5.474723 0.000000 7.253004\nNa Fe P O\n6 4 6 24\ndirect\n0.090418 0.341019 0.750129 Na\n0.249871 0.909582 0.658981 Na\n0.658981 0.249871 0.909582 Na\n0.341019 0.750129 0.090418 Na\n0.750129 0.090418 0.341019 Na\n0.909582 0.658981 0.249871 Na\n0.851467 0.851467 0.851467 Fe\n0.649664 0.649664 0.649664 Fe\n0.350336 0.350336 0.350336 Fe\n0.148533 0.148533 0.148533 Fe\n0.248878 0.535064 0.963070 P\n0.036930 0.751122 0.464936 P\n0.464936 0.036930 0.751122 P\n0.535064 0.963070 0.248878 P\n0.963070 0.248878 0.535064 P\n0.751122 0.464936 0.036930 P\n0.483673 0.850292 0.761002 O\n0.761002 0.483673 0.850292 O\n0.217263 0.372118 0.987698 O\n0.093149 0.721300 0.913946 O\n0.850292 0.761002 0.483673 O\n0.278700 0.086054 0.906851 O\n0.012302 0.782737 0.627882 O\n0.439256 0.542581 0.812955 O\n0.187045 0.560744 0.457419 O\n0.627882 0.012302 0.782737 O\n0.086054 0.906851 0.278700 O\n0.457419 0.187045 0.560744 O\n0.542581 0.812955 0.439256 O\n0.913946 0.093149 0.721300 O\n0.372118 0.987698 0.217263 O\n0.812955 0.439256 0.542581 O\n0.560744 0.457419 0.187045 O\n0.987698 0.217263 0.372118 O\n0.721300 0.913946 0.093149 O\n0.149708 0.238998 0.516327 O\n0.906851 0.278700 0.086054 O\n0.782737 0.627882 0.012302 O\n0.238998 0.516327 0.149708 O\n0.516327 0.149708 0.238998 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.0360562436546874,
"density_atomic": 0.07854210873212897,
"volume": 509.2809531817081,
"volume_molar": 7.66740396611804,
"formula_full": "Na6 Fe4 P6 O24",
"formula_reduced": "Na3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -290.80774462,
"energy_per_atom": -7.2701936155,
"energy_above_hull": null,
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"total_magnetization": 20.0018395,
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"updated_at": "2021-11-28T01:36:09.027000Z",
"spacegroup": 148
}
]
}