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"structure_string": "Yb2 Co1 Te2 S2 O14\n1.0\n5.016057 0.098694 -1.732817\n-1.440607 6.845123 -2.886135\n-0.142580 0.023297 7.925200\nYb Co Te S O\n2 1 2 2 14\ndirect\n0.136908 0.245775 0.512530 Yb\n0.863092 0.754225 0.487469 Yb\n0.500000 0.500000 -0.000001 Co\n0.107327 0.769510 0.142731 Te\n0.892673 0.230489 0.857268 Te\n0.565781 0.249577 0.248446 S\n0.434219 0.750423 0.751553 S\n0.552826 0.324143 0.779782 O\n0.447173 0.675857 0.220216 O\n0.119331 0.447276 0.852375 O\n0.880669 0.552723 0.147624 O\n0.568599 0.706327 0.934231 O\n0.431401 0.293673 0.065768 O\n0.724481 0.427967 0.425183 O\n0.750593 0.115504 0.205387 O\n0.149505 0.913295 0.402470 O\n0.275519 0.572032 0.574816 O\n0.668394 0.837702 0.730331 O\n0.331606 0.162298 0.269668 O\n0.249407 0.884496 0.794612 O\n0.850495 0.086705 0.597529 O\n",
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"structure_string": "Er2 Fe12 P7\n1.0\n3.634122 -0.000000 0.000000\n0.000000 7.711258 -4.458406\n0.000000 0.005310 8.907305\nEr Fe P\n2 12 7\ndirect\n-0.000000 0.666668 0.333333 Er\n0.500000 0.333335 0.666667 Er\n0.500000 0.788904 0.883340 Fe\n0.500000 0.094437 0.211110 Fe\n0.500000 0.116670 0.905540 Fe\n0.500000 0.433471 0.384251 Fe\n0.500000 0.950783 0.566528 Fe\n0.500000 0.615747 0.049220 Fe\n-0.000000 0.273728 0.154839 Fe\n-0.000000 0.881112 0.726263 Fe\n-0.000000 0.574183 0.631423 Fe\n-0.000000 0.057248 0.425821 Fe\n-0.000000 0.368584 0.942764 Fe\n-0.000000 0.845146 0.118891 Fe\n0.500000 0.888699 0.289103 P\n-0.000000 0.112560 0.700757 P\n-0.000000 0.299237 0.411793 P\n-0.000000 0.588197 0.887441 P\n0.500000 0.710904 0.599600 P\n0.500000 0.400399 0.111303 P\n0.000000 -0.000008 0.000004 P\n",
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"structure_string": "Y3 Fe6 O12\n1.0\n3.484973 -0.016000 -0.023158\n1.737489 3.020997 -0.023158\n-0.219191 -0.126122 24.238888\nY Fe O\n3 6 12\ndirect\n0.309088 0.309090 0.658302 Y\n0.000000 0.000000 0.000000 Y\n0.690911 0.690912 0.341698 Y\n0.373524 0.373525 0.462911 Fe\n0.675281 0.675282 0.123993 Fe\n0.324718 0.324719 0.876007 Fe\n0.015832 0.015832 0.217963 Fe\n-0.015832 -0.015831 0.782037 Fe\n0.626475 0.626476 0.537089 Fe\n0.010114 0.010114 0.130254 O\n0.669168 0.669170 0.043210 O\n0.977838 0.977840 0.700908 O\n0.681080 0.681082 0.212318 O\n0.290287 0.290288 0.537023 O\n0.022161 0.022162 0.299092 O\n0.318919 0.318920 0.787682 O\n0.330831 0.330832 0.956790 O\n0.639242 0.639244 0.614989 O\n-0.010114 -0.010114 0.869746 O\n0.709712 0.709714 0.462977 O\n0.360757 0.360758 0.385011 O\n",
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"structure_string": "Ho2 Co12 P7\n1.0\n4.511106 -7.813464 0.000000\n4.511106 7.813464 -0.000000\n0.000000 0.000000 3.584242\nHo Co P\n2 12 7\ndirect\n0.666667 0.333334 0.500000 Ho\n0.333334 0.666667 0.000000 Ho\n0.727271 0.846388 0.000000 Co\n0.382264 0.945649 0.500000 Co\n0.939219 0.563976 0.000000 Co\n0.624755 0.060782 0.000000 Co\n0.866793 0.104799 0.500000 Co\n0.436025 0.375245 0.000000 Co\n0.895202 0.761995 0.500000 Co\n0.054352 0.436614 0.500000 Co\n0.119117 0.272730 0.000000 Co\n0.563387 0.617737 0.500000 Co\n0.153614 0.880883 0.000000 Co\n0.238006 0.133208 0.500000 Co\n0.111168 0.708773 0.500000 P\n0.000000 0.000000 0.000000 P\n0.291228 0.402395 0.500000 P\n0.886814 0.292850 0.000000 P\n0.406037 0.113187 0.000000 P\n0.707151 0.593964 0.000000 P\n0.597607 0.888834 0.500000 P\n",
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"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n5.087883 0.098491 -1.562930\n-0.464358 7.156925 -3.561888\n0.021696 -0.143160 8.188522\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.070142 0.251416 0.985621 Nd\n0.929858 0.748583 0.014378 Nd\n0.000000 0.000000 0.500000 Co\n0.500816 0.265895 0.647095 Te\n0.499184 0.734104 0.352904 Te\n0.751596 0.250290 0.262650 S\n0.248404 0.749709 0.737349 S\n0.724304 0.811722 0.254143 O\n0.275696 0.188277 0.745856 O\n0.262000 0.561748 0.116059 O\n0.737999 0.438252 0.883941 O\n0.186454 0.918185 0.905242 O\n0.813546 0.081814 0.094758 O\n0.127132 0.765790 0.558175 O\n0.464143 0.263624 0.234499 O\n0.741171 0.069490 0.656043 O\n0.872868 0.234210 0.441824 O\n0.135469 0.584841 0.734291 O\n0.864531 0.415158 0.265708 O\n0.535857 0.736375 0.765501 O\n0.258829 0.930509 0.343956 O\n",
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"created_at": "2022-09-04T14:38:48.270893Z",
"updated_at": "2022-09-04T14:38:48.270909Z",
"structure_string": "Tb2 Ni12 P7\n1.0\n9.053332 0.000000 0.000000\n-4.526666 7.840415 0.000000\n-0.000000 0.000000 3.701976\nTb Ni P\n2 12 7\ndirect\n0.666666 0.333334 -0.000000 Tb\n0.333333 0.666667 0.500001 Tb\n0.121238 0.214768 0.500001 Ni\n0.785232 0.906471 0.500001 Ni\n0.093529 0.878763 0.500001 Ni\n0.618652 0.569411 0.500001 Ni\n0.430589 0.049242 0.500001 Ni\n0.950758 0.381348 0.500001 Ni\n0.847984 0.725579 -0.000000 Ni\n0.274422 0.122406 -0.000000 Ni\n0.372433 0.433990 -0.000000 Ni\n0.566010 0.938444 -0.000000 Ni\n0.061556 0.627567 -0.000000 Ni\n0.877594 0.152016 -0.000000 Ni\n0.705180 0.109306 0.500001 P\n0.295291 0.888175 -0.000000 P\n0.592884 0.704709 -0.000000 P\n0.111825 0.407116 -0.000000 P\n0.404127 0.294820 0.500001 P\n0.890694 0.595873 0.500001 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"P"
],
"chemical_system": "Ni-P-Tb",
"density": 7.829518285086081,
"density_atomic": 0.0799168206726398,
"volume": 262.77321624219127,
"volume_molar": 7.53551093413521,
"formula_full": "Tb2 Ni12 P7",
"formula_reduced": "Tb2Ni12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 2.145363528571429,
"spacegroup": 174
}
]
}