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"structure_string": "Ti4 Cl12\n1.0\n6.002759 0.000000 -0.000000\n-3.001380 5.198542 0.000000\n0.000000 0.000000 11.670843\nTi Cl\n4 12\ndirect\n0.000000 0.000000 0.750000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.250000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666494 0.675160 0.129856 Cl\n0.008667 0.333506 0.129856 Cl\n0.324840 0.333506 0.370143 Cl\n0.333506 0.008667 0.629856 Cl\n0.324840 -0.008667 0.129856 Cl\n0.333506 0.324839 0.870143 Cl\n0.675160 0.008667 0.870143 Cl\n-0.008667 0.666493 0.870143 Cl\n-0.008667 0.324839 0.629856 Cl\n0.666494 -0.008667 0.370143 Cl\n0.675160 0.666493 0.629856 Cl\n0.008667 0.675160 0.370143 Cl\n",
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{
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"structure_string": "K2 Na1 Nd1 Br6\n1.0\n6.941896 -0.000000 4.007905\n2.313965 6.544882 4.007905\n-0.000000 -0.000000 8.015811\nK Na Nd Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748127 0.251873 0.251874 Br\n0.251874 0.251873 0.748127 Br\n0.251874 0.748126 0.748127 Br\n0.251874 0.748126 0.251874 Br\n0.748127 0.251873 0.748127 Br\n0.748128 0.748126 0.251874 Br\n",
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{
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"structure_string": "Ba6 Al6 N10\n1.0\n5.814791 -0.005311 -1.126054\n-1.366943 7.081934 -2.452147\n0.000530 -0.001839 8.845824\nBa Al N\n6 6 10\ndirect\n0.807221 0.426174 0.607980 Ba\n0.192780 0.573825 0.392020 Ba\n0.665456 0.855310 0.881161 Ba\n0.334544 0.144689 0.118838 Ba\n0.662484 0.658320 0.216270 Ba\n0.337516 0.341680 0.783730 Ba\n0.900210 0.107687 0.292092 Al\n0.302401 0.029434 0.419331 Al\n0.099790 0.892312 0.707907 Al\n0.085067 0.680423 0.022886 Al\n0.914933 0.319576 0.977114 Al\n0.697599 0.970566 0.580669 Al\n0.187792 0.780250 0.868755 N\n0.936520 0.111234 0.781690 N\n0.063480 0.888766 0.218309 N\n0.819971 0.744670 0.545346 N\n0.180029 0.255329 0.454653 N\n0.781599 0.515705 0.921410 N\n0.218401 0.484294 0.078589 N\n0.369368 0.953338 0.610602 N\n0.630632 0.046662 0.389398 N\n0.812208 0.219749 0.131245 N\n",
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"structure_string": "Zr10 Sb6\n1.0\n4.258400 -7.375766 -0.000000\n4.258400 7.375766 0.000000\n0.000000 0.000000 5.797385\nZr Sb\n10 6\ndirect\n0.254301 -0.000000 0.250000 Zr\n0.254301 0.254301 0.749999 Zr\n-0.000000 0.745699 0.749999 Zr\n-0.000000 0.254301 0.250000 Zr\n0.745699 0.745699 0.250000 Zr\n0.745699 -0.000000 0.749999 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.614140 -0.000000 0.250000 Sb\n0.614140 0.614140 0.749999 Sb\n-0.000000 0.385861 0.749999 Sb\n-0.000000 0.614140 0.250000 Sb\n0.385860 0.385860 0.250000 Sb\n0.385861 -0.000000 0.749999 Sb\n",
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{
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"structure_string": "Ca4 Al6 O16\n1.0\n7.346197 -0.000000 -2.597273\n-3.673098 6.361993 -2.597273\n-0.000000 -0.000000 7.791818\nCa Al O\n4 6 16\ndirect\n0.338868 0.338868 0.338868 Ca\n0.661132 0.000000 0.000000 Ca\n-0.000000 0.661132 0.000000 Ca\n0.000000 0.000000 0.661132 Ca\n0.500000 0.750000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500001 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.562754 0.286960 0.562755 O\n0.171811 0.000000 0.000000 O\n0.828189 0.828189 0.828190 O\n0.275794 0.713040 0.275795 O\n0.437246 0.000000 0.724206 O\n0.724206 0.000000 0.437246 O\n0.724206 0.437246 0.000000 O\n-0.000000 0.437246 0.724206 O\n0.275794 0.275794 0.713040 O\n-0.000000 0.724205 0.437246 O\n0.562754 0.562754 0.286960 O\n-0.000000 0.171810 0.000000 O\n0.713040 0.275794 0.275795 O\n0.286960 0.562754 0.562755 O\n0.437246 0.724205 0.000000 O\n0.000000 0.000000 0.171811 O\n",
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{
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"created_at": "2022-09-04T14:35:54.982860Z",
"updated_at": "2022-09-04T14:35:54.982888Z",
"structure_string": "Tl2 Mo6 O18\n1.0\n6.432188 0.009349 -0.329834\n-0.189493 6.903758 -3.499678\n0.013829 -0.147191 8.273325\nTl Mo O\n2 6 18\ndirect\n0.171811 0.311335 0.622669 Tl\n0.828190 0.688666 0.377331 Tl\n0.641224 0.121737 0.243473 Mo\n0.358776 0.878264 0.756527 Mo\n0.268236 0.799121 0.118616 Mo\n0.731765 0.680505 0.881384 Mo\n0.731765 0.200880 0.881384 Mo\n0.268236 0.319496 0.118616 Mo\n0.410420 0.680150 0.835160 O\n0.589582 0.844989 0.164840 O\n0.208932 0.428269 0.340806 O\n0.791069 0.087463 0.659194 O\n0.791069 0.571731 0.659194 O\n0.208932 0.912537 0.340806 O\n0.691257 0.961406 0.922811 O\n0.308743 0.038594 0.077189 O\n0.902694 0.148587 0.297173 O\n0.294842 0.540273 0.080545 O\n0.097307 0.851414 0.702827 O\n0.410419 0.155011 0.835160 O\n0.474492 0.775410 0.550819 O\n0.525509 0.224591 0.449181 O\n0.000000 0.258822 -0.000000 O\n0.000000 0.741178 -0.000000 O\n0.705159 0.459728 0.919455 O\n0.589581 0.319851 0.164840 O\n",
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{
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"created_at": "2022-09-04T14:38:40.849089Z",
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"structure_string": "Dy2 Br6 O12\n1.0\n6.238788 -0.000000 0.000000\n-0.000000 4.965534 1.303851\n0.000000 -1.304994 11.409840\nDy Br O\n2 6 12\ndirect\n0.613568 0.500000 0.750000 Dy\n0.386433 0.500000 0.250000 Dy\n0.044525 0.000001 0.750000 Br\n0.955475 0.000000 0.250000 Br\n0.200366 0.706601 0.527473 Br\n0.799634 0.293399 0.472527 Br\n0.200366 0.293400 0.972527 Br\n0.799634 0.706600 0.027473 Br\n0.646109 0.244684 0.347166 O\n0.353891 0.755316 0.652833 O\n0.380531 0.306919 0.087637 O\n0.619469 0.693081 0.912363 O\n0.380531 0.693081 0.412363 O\n0.126456 0.209986 0.319192 O\n0.126456 0.790014 0.180807 O\n0.873544 0.209986 0.819192 O\n0.353891 0.244684 0.847166 O\n0.873544 0.790014 0.680807 O\n0.619469 0.306919 0.587637 O\n0.646109 0.755316 0.152834 O\n",
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"structure_string": "Li3 La7 Fe2 O16\n1.0\n7.215502 -0.003202 2.068822\n-0.622025 7.188641 2.068822\n-0.027468 -0.029934 7.002022\nLi La Fe O\n3 7 2 16\ndirect\n0.987914 0.495330 0.028350 Li\n0.711165 0.711165 0.338587 Li\n0.495330 0.987914 0.028350 Li\n0.178873 0.678234 0.275980 La\n0.323233 0.818125 0.711367 La\n0.324887 0.324887 0.715321 La\n0.175299 0.175299 0.279480 La\n0.818124 0.323233 0.711367 La\n0.812600 0.812600 0.735650 La\n0.678233 0.178873 0.275980 La\n0.996115 0.996115 -0.001788 Fe\n0.497628 0.497628 0.014952 Fe\n0.394135 0.394135 0.342828 O\n0.241900 0.000812 0.993405 O\n0.096325 0.589551 0.635079 O\n0.397402 0.934237 0.351174 O\n0.496193 0.743188 0.989171 O\n0.499319 0.259296 0.991316 O\n0.591978 0.591978 0.632421 O\n0.003391 0.757482 0.992577 O\n0.743188 0.496193 0.989171 O\n0.589550 0.096325 0.635079 O\n0.934237 0.397402 0.351174 O\n0.000811 0.241900 0.993405 O\n0.083593 0.083594 0.652039 O\n0.911797 0.911797 0.353652 O\n0.757481 0.003392 0.992577 O\n0.259295 0.499320 0.991316 O\n",
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"structure_string": "K1 Rb2 La1 Cl6\n1.0\n6.941015 -0.000000 4.007397\n2.313672 6.544052 4.007397\n-0.000000 -0.000000 8.014794\nK Rb La Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.757088 0.242911 0.242912 Cl\n0.242911 0.242911 0.757089 Cl\n0.242911 0.757089 0.757089 Cl\n0.242911 0.757089 0.242911 Cl\n0.757088 0.242911 0.757089 Cl\n0.757088 0.757089 0.242912 Cl\n",
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"structure_string": "Hf10 Ni2 Sb6\n1.0\n8.560961 -0.000000 0.000000\n-4.280480 7.414010 0.000000\n0.000000 -0.000000 5.733139\nHf Ni Sb\n10 2 6\ndirect\n0.666667 0.333333 0.500000 Hf\n0.000000 0.744986 0.750000 Hf\n0.255014 0.255014 0.750000 Hf\n0.000000 0.255014 0.250000 Hf\n0.255014 0.000000 0.250000 Hf\n0.744986 0.000000 0.750000 Hf\n0.666667 0.333333 -0.000000 Hf\n0.333333 0.666667 -0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.744986 0.744986 0.250000 Hf\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.388869 0.000000 0.750000 Sb\n0.388869 0.388869 0.250000 Sb\n0.611131 0.000000 0.250000 Sb\n0.000000 0.611131 0.250000 Sb\n0.611131 0.611131 0.750000 Sb\n0.000000 0.388869 0.750000 Sb\n",
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"formula_full": "Hf10 Ni2 Sb6",
"formula_reduced": "Hf5NiSb3",
"formula_anonymous": "AB3C5",
"energy_above_hull": 4.319337300000001,
"spacegroup": 193
}
]
}