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{
"id": "mp-1105225",
"created_at": "2022-09-04T14:48:04.370609Z",
"structure_string": "Sc4 Mn2 Ni2 O12\n1.0\n5.052210 0.000009 -0.069972\n0.000010 5.388462 0.000001\n0.000093 0.000001 7.500710\nSc Mn Ni O\n4 2 2 12\ndirect\n0.527806 0.573140 0.245583 Sc\n0.027806 0.926859 0.745580 Sc\n0.472191 0.426861 0.754416 Sc\n0.972195 0.073149 0.254423 Sc\n0.000003 0.499997 0.000016 Mn\n0.499992 0.000004 0.499996 Mn\n0.999994 0.500007 0.499995 Ni\n0.499999 0.999995 0.999994 Ni\n0.140993 0.438022 0.238962 O\n0.640994 0.061980 0.738969 O\n0.859011 0.561980 0.761037 O\n0.359008 0.938013 0.261029 O\n0.305371 0.683652 0.934214 O\n0.805369 0.816341 0.434211 O\n0.694634 0.316346 0.065785 O\n0.194632 0.183656 0.565790 O\n0.822773 0.798402 0.077677 O\n0.322768 0.701601 0.577681 O\n0.177229 0.201596 0.922320 O\n0.677233 0.298399 0.422322 O\n",
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{
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"structure_string": "Nd1 Sm1 Fe4 Co13\n1.0\n4.763243 -4.205333 0.000000\n4.763243 4.205333 0.000000\n1.050473 0.000000 6.266563\nNd Sm Fe Co\n1 1 4 13\ndirect\n0.343591 0.343591 0.343591 Nd\n0.656538 0.656538 0.656538 Sm\n0.001673 0.001673 0.495401 Fe\n0.001673 0.495401 0.001673 Fe\n0.495401 0.001673 0.001673 Fe\n0.907335 0.907335 0.907335 Fe\n0.714357 0.286131 0.999847 Co\n0.286131 0.999847 0.714357 Co\n0.999847 0.714357 0.286131 Co\n0.714357 0.999847 0.286131 Co\n0.999847 0.286131 0.714357 Co\n0.286131 0.714357 0.999847 Co\n0.656945 0.656945 0.152923 Co\n0.656945 0.152923 0.656945 Co\n0.152923 0.656945 0.656945 Co\n0.344077 0.344077 0.842694 Co\n0.344077 0.842694 0.344077 Co\n0.842694 0.344077 0.344077 Co\n0.095460 0.095460 0.095460 Co\n",
"nsites": 19,
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"formula_full": "Nd1 Sm1 Fe4 Co13",
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"spacegroup": 160
},
{
"id": "mp-1521444",
"created_at": "2022-09-04T14:48:04.384176Z",
"structure_string": "Ba1 Sr1 W4 O12\n1.0\n5.644610 0.000000 0.000000\n0.000000 5.644610 0.000000\n0.000000 0.000000 8.105279\nBa Sr W O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 0.000000 Sr\n-0.000000 0.500000 0.752007 W\n-0.000000 0.500000 0.247993 W\n0.500000 -0.000000 0.247993 W\n0.500000 -0.000000 0.752007 W\n0.244988 0.244988 0.754447 O\n0.244988 0.244988 0.245553 O\n0.755012 0.755012 0.245553 O\n0.755012 0.755012 0.754447 O\n0.755012 0.244988 0.754447 O\n0.755012 0.244988 0.245553 O\n0.244988 0.755012 0.754447 O\n0.244988 0.755012 0.245553 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-O-Sr-W",
"density": 7.409326512512453,
"density_atomic": 0.06970062216362904,
"volume": 258.24733612482305,
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"formula_full": "Ba1 Sr1 W4 O12",
"formula_reduced": "BaSr(WO3)4",
"formula_anonymous": "ABC4D12",
"energy": -157.87391739,
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"spacegroup": 123
},
{
"id": "mp-1197571",
"created_at": "2022-09-04T14:48:04.324855Z",
"structure_string": "Sn4 Cl12 O16\n1.0\n6.653233 0.000000 0.000000\n0.000000 10.084825 0.000000\n0.000000 9.164211 12.830870\nSn Cl O\n4 12 16\ndirect\n0.538355 0.835715 0.495151 Sn\n0.961645 0.835715 0.995151 Sn\n0.461645 0.164285 0.504849 Sn\n0.038355 0.164285 0.004849 Sn\n0.383506 0.941616 0.334367 Cl\n0.116494 0.941616 0.834367 Cl\n0.616494 0.058384 0.665633 Cl\n0.883506 0.058384 0.165633 Cl\n0.858171 0.728691 0.483667 Cl\n0.641829 0.728691 0.983667 Cl\n0.141829 0.271309 0.516333 Cl\n0.358171 0.271309 0.016333 Cl\n0.386295 0.562740 0.606398 Cl\n0.113705 0.562740 0.106398 Cl\n0.613705 0.437260 0.393602 Cl\n0.886295 0.437260 0.893602 Cl\n0.670600 0.055478 0.458641 O\n0.829400 0.055478 0.958641 O\n0.329400 0.944522 0.541359 O\n0.170600 0.944522 0.041359 O\n0.670364 0.685430 0.643561 O\n0.829636 0.685430 0.143561 O\n0.329636 0.314570 0.356439 O\n0.170364 0.314570 0.856439 O\n0.803164 0.170610 0.337028 O\n0.696836 0.170610 0.837028 O\n0.196836 0.829390 0.662972 O\n0.303164 0.829390 0.162972 O\n0.706747 0.276941 0.262123 O\n0.793253 0.276941 0.762123 O\n0.293253 0.723059 0.737877 O\n0.206747 0.723059 0.237877 O\n",
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"elements": [
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"density": 2.230230747279455,
"density_atomic": 0.03717001823673368,
"volume": 860.9089130974826,
"volume_molar": 16.201608300661402,
"formula_full": "Sn4 Cl12 O16",
"formula_reduced": "SnCl3O4",
"formula_anonymous": "AB3C4",
"energy": -126.02246347,
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"updated_at": "2021-11-28T01:38:21.681000Z",
"spacegroup": 14
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{
"id": "mp-2668",
"created_at": "2022-09-04T14:48:04.352088Z",
"structure_string": "Mn6 As2\n1.0\n1.838418 -7.714323 0.000000\n1.838418 7.714323 0.000000\n0.000000 0.000000 3.647546\nMn As\n6 2\ndirect\n0.947839 0.052161 0.750000 Mn\n0.052161 0.947839 0.250000 Mn\n0.549658 0.450342 0.750000 Mn\n0.450342 0.549658 0.250000 Mn\n0.319713 0.680287 0.750000 Mn\n0.680287 0.319713 0.250000 Mn\n0.158167 0.841833 0.750000 As\n0.841833 0.158167 0.250000 As\n",
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"volume": 103.46009091192116,
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"formula_full": "Mn6 As2",
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"formula_anonymous": "AB3",
"energy": -65.3513244,
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"updated_at": "2021-11-28T01:38:28.693000Z",
"spacegroup": 63
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{
"id": "mp-1518544",
"created_at": "2022-09-04T14:48:04.353807Z",
"structure_string": "Ba4 Eu4 Ti4 Bi4 O24\n1.0\n8.434597 0.000000 0.000000\n0.000000 8.417191 0.000000\n0.000000 0.000000 8.448339\nBa Eu Ti Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.252130 0.249837 0.253632 Ti\n0.747870 0.750163 0.253632 Ti\n0.747870 0.249837 0.746368 Ti\n0.252130 0.750163 0.746368 Ti\n0.749671 0.748836 0.746441 Bi\n0.250329 0.251164 0.746441 Bi\n0.250329 0.748836 0.253559 Bi\n0.749671 0.251164 0.253559 Bi\n0.016502 0.215720 0.292489 O\n0.983498 0.784280 0.292489 O\n0.983498 0.215720 0.707511 O\n0.016502 0.784280 0.707511 O\n0.279088 0.016481 0.234586 O\n0.279088 0.983519 0.765414 O\n0.720912 0.983519 0.234586 O\n0.720912 0.016481 0.765414 O\n0.227769 0.273624 0.021997 O\n0.772231 0.273624 0.978003 O\n0.227769 0.726376 0.978003 O\n0.772231 0.726376 0.021997 O\n0.482158 0.294563 0.217622 O\n0.517842 0.705437 0.217622 O\n0.517842 0.294563 0.782378 O\n0.482158 0.705437 0.782378 O\n0.210154 0.479831 0.294464 O\n0.210154 0.520169 0.705536 O\n0.789846 0.520169 0.294464 O\n0.789846 0.479831 0.705536 O\n0.292066 0.210856 0.485986 O\n0.707934 0.210856 0.514014 O\n0.292066 0.789144 0.514014 O\n0.707934 0.789144 0.485986 O\n",
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"formula_full": "Ba4 Eu4 Ti4 Bi4 O24",
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{
"id": "mp-1080525",
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"structure_string": "Fe4 B4\n1.0\n-1.465824 1.465824 7.479123\n1.465824 -1.465824 7.479123\n1.465824 1.465824 -7.479123\nFe B\n4 4\ndirect\n0.304014 0.304014 0.000000 Fe\n0.054014 0.554014 0.500000 Fe\n0.445986 0.945986 0.500000 Fe\n0.695986 0.695986 0.000000 Fe\n0.840097 0.840096 0.000000 B\n0.590097 0.090096 0.500000 B\n0.909904 0.409903 0.500000 B\n0.159903 0.159903 0.000000 B\n",
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{
"id": "mp-1209663",
"created_at": "2022-09-04T14:48:04.358596Z",
"structure_string": "Pr6 Ta2 Cl6 O12\n1.0\n4.778703 -8.276956 0.000000\n4.778703 8.276956 0.000000\n0.000000 0.000000 5.355719\nPr Ta Cl O\n6 2 6 12\ndirect\n0.909830 0.596782 0.750000 Pr\n0.090170 0.403218 0.250000 Pr\n0.686952 0.090170 0.750000 Pr\n0.313048 0.909830 0.250000 Pr\n0.403218 0.313048 0.750000 Pr\n0.596782 0.686952 0.250000 Pr\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.759937 0.810039 0.750000 Cl\n0.240063 0.189961 0.250000 Cl\n0.050102 0.240063 0.750000 Cl\n0.949898 0.759937 0.250000 Cl\n0.189961 0.949898 0.750000 Cl\n0.810039 0.050102 0.250000 Cl\n0.477823 0.841962 0.986420 O\n0.522177 0.158038 0.013580 O\n0.364138 0.522177 0.986420 O\n0.522177 0.158038 0.486420 O\n0.635862 0.477823 0.013580 O\n0.477823 0.841962 0.513580 O\n0.158038 0.635862 0.986420 O\n0.635862 0.477823 0.486420 O\n0.841962 0.364138 0.013580 O\n0.364138 0.522177 0.513580 O\n0.841962 0.364138 0.486420 O\n0.158038 0.635862 0.513580 O\n",
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"formula_full": "Pr6 Ta2 Cl6 O12",
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"spacegroup": 176
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{
"id": "mp-556544",
"created_at": "2022-09-04T14:48:04.371798Z",
"structure_string": "Li4 Al4 Si4 O16\n1.0\n5.144892 0.000000 0.000000\n0.000000 8.184868 0.000000\n0.000000 2.306870 7.970046\nLi Al Si O\n4 4 4 16\ndirect\n0.330267 0.502345 0.723312 Li\n0.155916 0.972896 0.418187 Li\n0.844084 0.972896 0.918187 Li\n0.669733 0.502345 0.223312 Li\n0.178904 0.366950 0.126076 Al\n0.669906 0.866949 0.283329 Al\n0.330094 0.866949 0.783329 Al\n0.821096 0.366950 0.626076 Al\n0.827802 0.740633 0.662535 Si\n0.674716 0.246267 0.999592 Si\n0.172198 0.740633 0.162535 Si\n0.325284 0.246267 0.499592 Si\n0.378163 0.322799 0.971044 O\n0.861880 0.715717 0.215551 O\n0.710463 0.054442 0.123602 O\n0.848161 0.380632 0.071347 O\n0.701897 0.558632 0.658101 O\n0.221173 0.217629 0.322196 O\n0.334924 0.816144 0.297505 O\n0.621837 0.322799 0.471044 O\n0.665076 0.816144 0.797505 O\n0.807383 0.876965 0.474624 O\n0.289537 0.054442 0.623602 O\n0.192617 0.876965 0.974624 O\n0.298103 0.558632 0.158101 O\n0.151839 0.380632 0.571347 O\n0.138120 0.715717 0.715551 O\n0.778827 0.217629 0.822196 O\n",
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{
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"created_at": "2022-09-04T14:48:04.391116Z",
"structure_string": "Ca8 In4 N2\n1.0\n-2.467660 2.467660 14.577122\n2.467660 -2.467660 14.577122\n2.467660 2.467660 -14.577122\nCa In N\n8 4 2\ndirect\n0.168832 0.668832 0.500000 Ca\n0.000796 0.500796 0.500000 Ca\n0.331168 0.831168 0.500000 Ca\n0.418832 0.418832 0.000000 Ca\n0.581168 0.581168 0.000000 Ca\n0.499204 0.999204 0.500000 Ca\n0.749204 0.749204 0.000000 Ca\n0.250796 0.250796 0.000000 Ca\n0.909502 0.909502 0.000000 In\n0.659502 0.159502 0.500000 In\n0.090498 0.090498 0.000000 In\n0.840498 0.340498 0.500000 In\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
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