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{
"id": "mp-726420",
"created_at": "2022-09-04T14:42:40.904626Z",
"structure_string": "K12 Ho4 Si12 O40\n1.0\n5.945996 0.000000 0.000000\n0.000000 13.254100 0.000000\n0.000000 0.000000 13.594566\nK Ho Si O\n12 4 12 40\ndirect\n0.922986 0.372183 0.750000 K\n0.577014 0.872183 0.750000 K\n0.077014 0.627817 0.250000 K\n0.422986 0.127817 0.250000 K\n0.913610 0.862725 0.515681 K\n0.586390 0.362725 0.984319 K\n0.086390 0.137275 0.015681 K\n0.413610 0.637275 0.484319 K\n0.086390 0.137275 0.484319 K\n0.413610 0.637275 0.015681 K\n0.913610 0.862725 0.984319 K\n0.586390 0.362725 0.515681 K\n0.085560 0.039162 0.750000 Ho\n0.414440 0.539162 0.750000 Ho\n0.914440 0.960838 0.250000 Ho\n0.585560 0.460838 0.250000 Ho\n0.589303 0.096690 0.601290 Si\n0.910697 0.596690 0.898710 Si\n0.410697 0.903310 0.101290 Si\n0.089303 0.403310 0.398710 Si\n0.410697 0.903310 0.398710 Si\n0.089303 0.403310 0.101290 Si\n0.589303 0.096690 0.898710 Si\n0.910697 0.596690 0.601290 Si\n0.415189 0.252585 0.750000 Si\n0.084811 0.752585 0.750000 Si\n0.584811 0.747415 0.250000 Si\n0.915189 0.247415 0.250000 Si\n0.584227 0.133102 0.483878 O\n0.915773 0.633102 0.016122 O\n0.415773 0.866898 0.983878 O\n0.084227 0.366898 0.516122 O\n0.415773 0.866898 0.516122 O\n0.084227 0.366898 0.983878 O\n0.584227 0.133102 0.016122 O\n0.915773 0.633102 0.483878 O\n0.824560 0.044220 0.631323 O\n0.675440 0.544220 0.868677 O\n0.175440 0.955780 0.131323 O\n0.324560 0.455780 0.368677 O\n0.175440 0.955780 0.368677 O\n0.324560 0.455780 0.131323 O\n0.824560 0.044220 0.868677 O\n0.675440 0.544220 0.631323 O\n0.364763 0.031965 0.631818 O\n0.135237 0.531965 0.868182 O\n0.635237 0.968035 0.131818 O\n0.864763 0.468035 0.368182 O\n0.635237 0.968035 0.368182 O\n0.864763 0.468035 0.131818 O\n0.364763 0.031965 0.868182 O\n0.135237 0.531965 0.631818 O\n0.567973 0.211042 0.653831 O\n0.932027 0.711042 0.846169 O\n0.432027 0.788958 0.153831 O\n0.067973 0.288958 0.346169 O\n0.432027 0.788958 0.346169 O\n0.067973 0.288958 0.153831 O\n0.567973 0.211042 0.846169 O\n0.932027 0.711042 0.653831 O\n0.168061 0.203445 0.750000 O\n0.331939 0.703445 0.750000 O\n0.831939 0.796555 0.250000 O\n0.668061 0.296555 0.250000 O\n0.432625 0.373062 0.750000 O\n0.067375 0.873062 0.750000 O\n0.567375 0.626938 0.250000 O\n0.932625 0.126938 0.250000 O\n",
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"volume": 1071.3717807787386,
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"formula_full": "K12 Ho4 Si12 O40",
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"updated_at": "2021-11-28T01:35:52.474000Z",
"spacegroup": 62
},
{
"id": "mp-1093764",
"created_at": "2022-09-04T14:42:40.914573Z",
"structure_string": "Ba2 Zn1 Sn1\n1.0\n-6.725295 6.829242 9.634198\n6.725295 -6.829242 9.634198\n6.725295 6.829242 -9.634198\nBa Zn Sn\n2 1 1\ndirect\n0.000000 0.264156 0.264156 Ba\n0.000000 0.735844 0.735844 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n",
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"formula_full": "Ba2 Zn1 Sn1",
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{
"id": "mp-771883",
"created_at": "2022-09-04T14:42:40.828963Z",
"structure_string": "Sr12 La4 Cl36\n1.0\n6.884628 0.000000 0.000000\n0.000000 7.389353 0.000000\n0.000000 0.980207 28.937282\nSr La Cl\n12 4 36\ndirect\n0.971640 0.673907 0.933052 Sr\n0.003738 0.705807 0.692206 Sr\n0.028360 0.673907 0.433052 Sr\n0.996262 0.705807 0.192206 Sr\n0.989944 0.314793 0.568791 Sr\n0.986038 0.281116 0.809090 Sr\n0.010056 0.314793 0.068791 Sr\n0.013962 0.281116 0.309090 Sr\n0.520434 0.216776 0.692059 Sr\n0.513479 0.180303 0.931705 Sr\n0.479566 0.216776 0.192059 Sr\n0.486521 0.180303 0.431705 Sr\n0.520310 0.793300 0.807126 La\n0.543003 0.818566 0.567255 La\n0.479690 0.793300 0.307126 La\n0.456997 0.818566 0.067255 La\n0.798581 0.983402 0.869625 Cl\n0.819760 0.989751 0.751476 Cl\n0.815506 0.998271 0.628744 Cl\n0.201419 0.983402 0.369625 Cl\n0.180240 0.989751 0.251476 Cl\n0.709214 0.892810 0.991232 Cl\n0.184494 0.998271 0.128744 Cl\n0.326377 0.850832 0.894198 Cl\n0.290786 0.892810 0.491232 Cl\n0.393888 0.844630 0.706569 Cl\n0.673623 0.850832 0.394198 Cl\n0.606112 0.844630 0.206569 Cl\n0.150554 0.642514 0.795286 Cl\n0.199478 0.645122 0.600266 Cl\n0.849446 0.642514 0.295286 Cl\n0.800522 0.645122 0.100266 Cl\n0.754519 0.582870 0.510509 Cl\n0.684523 0.501472 0.868082 Cl\n0.696176 0.506047 0.750926 Cl\n0.702925 0.517600 0.628694 Cl\n0.245481 0.582870 0.010509 Cl\n0.315477 0.501472 0.368082 Cl\n0.303824 0.506047 0.250926 Cl\n0.297075 0.517600 0.128694 Cl\n0.762791 0.396305 0.989311 Cl\n0.237209 0.396305 0.489311 Cl\n0.155730 0.346001 0.899975 Cl\n0.118479 0.329630 0.699292 Cl\n0.844270 0.346001 0.399975 Cl\n0.881521 0.329630 0.199292 Cl\n0.388108 0.152975 0.796883 Cl\n0.351002 0.131467 0.599530 Cl\n0.611892 0.152975 0.296883 Cl\n0.648998 0.131467 0.099530 Cl\n0.757368 0.073001 0.509932 Cl\n0.242632 0.073001 0.009932 Cl\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Cl-La-Sr",
"density": 3.252406539264583,
"density_atomic": 0.0353230921500141,
"volume": 1472.1248009421295,
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"formula_full": "Sr12 La4 Cl36",
"formula_reduced": "Sr3LaCl9",
"formula_anonymous": "AB3C9",
"energy": -256.13941685,
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"updated_at": "2021-11-28T01:35:48.700000Z",
"spacegroup": 7
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{
"id": "mp-1194349",
"created_at": "2022-09-04T14:42:40.835218Z",
"structure_string": "Nb12 Ni12 C4\n1.0\n0.000000 5.699531 5.699531\n5.699531 0.000000 5.699531\n5.699531 5.699531 0.000000\nNb Ni C\n12 12 4\ndirect\n0.804424 0.804424 0.195576 Nb\n0.195576 0.195576 0.804424 Nb\n0.804424 0.195576 0.804424 Nb\n0.195576 0.804424 0.195576 Nb\n0.195576 0.804424 0.804424 Nb\n0.804424 0.195576 0.195576 Nb\n0.445576 0.445576 0.054424 Nb\n0.054424 0.054424 0.445576 Nb\n0.445576 0.054424 0.445576 Nb\n0.054424 0.445576 0.054424 Nb\n0.054424 0.445576 0.445576 Nb\n0.445576 0.054424 0.054424 Nb\n0.125000 0.625000 0.625000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.625000 0.625000 Ni\n0.740640 0.419787 0.419787 Ni\n0.419787 0.740640 0.419787 Ni\n0.419787 0.419787 0.740640 Ni\n0.419787 0.419787 0.419787 Ni\n0.509360 0.830213 0.830213 Ni\n0.830213 0.509360 0.830213 Ni\n0.830213 0.830213 0.509360 Ni\n0.830213 0.830213 0.830213 Ni\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
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"volume": 370.2945806624599,
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"formula_full": "Nb12 Ni12 C4",
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{
"id": "mp-1205745",
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"structure_string": "Er4 Mg2 Cu4\n1.0\n0.000000 0.000000 3.581666\n7.642212 0.000000 0.000000\n0.000000 7.642212 0.000000\nEr Mg Cu\n4 2 4\ndirect\n0.500000 0.174607 0.674607 Er\n0.500000 0.825393 0.325393 Er\n0.500000 0.325393 0.174607 Er\n0.500000 0.674607 0.825393 Er\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.619153 0.119153 Cu\n0.000000 0.380847 0.880847 Cu\n0.000000 0.880847 0.619153 Cu\n0.000000 0.119153 0.380847 Cu\n",
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],
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"density": 7.714648662012977,
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"volume": 209.1814872970249,
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"formula_full": "Er4 Mg2 Cu4",
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{
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"structure_string": "Ba2 Tb2 Ti2 Cu2 O11\n1.0\n3.906899 0.000000 0.000000\n0.000000 3.906899 0.000000\n0.000000 0.000000 15.955951\nBa Tb Ti Cu O\n2 2 2 2 11\ndirect\n0.500000 0.500000 0.232646 Ba\n0.500000 0.500000 0.767354 Ba\n0.500000 0.500000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.376556 Ti\n0.000000 0.000000 0.623444 Ti\n0.000000 0.000000 0.102187 Cu\n0.000000 0.000000 0.897813 Cu\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.391092 O\n0.500000 0.000000 0.391092 O\n0.000000 0.500000 0.608908 O\n0.500000 0.000000 0.608908 O\n0.000000 0.000000 0.258968 O\n0.000000 0.000000 0.741032 O\n0.000000 0.500000 0.091238 O\n0.500000 0.000000 0.091238 O\n0.000000 0.500000 0.908762 O\n0.500000 0.000000 0.908762 O\n",
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{
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{
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"structure_string": "Sr4 Al6 S1 O16\n1.0\n-4.710683 4.710683 4.710683\n4.710683 -4.710683 4.710683\n4.710683 4.710683 -4.710683\nSr Al S O\n4 6 1 16\ndirect\n0.000000 0.607327 0.000000 Sr\n0.000000 0.000000 0.607327 Sr\n0.607327 0.000000 0.000000 Sr\n0.392673 0.392673 0.392673 Sr\n0.250000 0.500000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.500000 0.250000 Al\n0.500000 0.750000 0.250000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 S\n0.000000 0.699987 0.395065 O\n0.695078 0.300013 0.300013 O\n0.000000 0.395065 0.699987 O\n0.604935 0.604935 0.304922 O\n0.604935 0.304922 0.604935 O\n0.395065 0.000000 0.699987 O\n0.300013 0.300013 0.695078 O\n0.699987 0.000000 0.395065 O\n0.699987 0.395065 0.000000 O\n0.300013 0.695078 0.300013 O\n0.395065 0.699987 0.000000 O\n0.816666 0.816666 0.816666 O\n0.183334 0.000000 0.000000 O\n0.000000 0.183334 0.000000 O\n0.000000 0.000000 0.183334 O\n0.304922 0.604935 0.604935 O\n",
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{
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}