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"structure_string": "Zr4 V12 Sb18\n1.0\n7.246285 0.000000 0.000000\n-0.000000 9.800931 0.000000\n-0.000000 0.000000 9.800931\nZr V Sb\n4 12 18\ndirect\n0.915909 0.250000 0.250000 Zr\n0.084091 0.750000 0.750000 Zr\n0.415130 0.250000 0.250000 Zr\n0.584869 0.750000 0.750000 Zr\n0.840787 0.614807 0.250000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.159213 0.114807 0.750000 V\n0.159213 0.385193 0.750000 V\n0.159213 0.750000 0.114807 V\n0.840787 0.250000 0.614807 V\n0.840787 0.250000 0.885193 V\n0.840787 0.885193 0.250000 V\n0.159213 0.750000 0.385193 V\n0.655927 0.422147 0.422147 Sb\n0.344072 0.922147 0.922147 Sb\n0.344072 0.577853 0.922147 Sb\n0.344072 0.922147 0.577853 Sb\n0.344072 0.577853 0.577853 Sb\n0.655927 0.422147 0.077853 Sb\n0.655927 0.077853 0.422147 Sb\n0.655927 0.077853 0.077853 Sb\n0.180284 0.496952 0.250000 Sb\n0.819716 0.503048 0.750000 Sb\n0.819716 0.996952 0.750000 Sb\n0.819716 0.750000 0.503048 Sb\n0.180284 0.250000 0.003048 Sb\n0.180284 0.250000 0.496952 Sb\n0.180284 0.003048 0.250000 Sb\n0.500000 0.250000 0.750000 Sb\n0.819716 0.750000 0.996952 Sb\n0.500000 0.750000 0.250000 Sb\n",
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"structure_string": "Bi6 Cl2 O8\n1.0\n5.369651 -0.000000 -1.572795\n-0.444497 5.367252 -1.517548\n-0.010112 -0.113118 9.918086\nBi Cl O\n6 2 8\ndirect\n0.107124 0.607126 0.714262 Bi\n0.607137 0.107126 0.714262 Bi\n0.892876 0.392874 0.285739 Bi\n0.392862 0.892874 0.285738 Bi\n0.250013 0.250000 0.000000 Bi\n0.749987 0.750000 0.000000 Bi\n0.500000 0.500000 0.500000 Cl\n0.000000 -0.000000 0.500000 Cl\n0.582145 0.082139 0.164269 O\n0.417876 0.417861 0.835732 O\n0.417855 0.917861 0.835731 O\n0.582124 0.582138 0.164269 O\n0.082145 0.582151 0.164279 O\n0.917855 0.417848 0.835722 O\n0.917866 0.917848 0.835722 O\n0.082133 0.082151 0.164279 O\n",
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"structure_string": "Zn2 Ni2 F8\n1.0\n4.948115 0.021815 -0.342049\n0.015187 5.452522 0.447832\n-2.771523 -2.235031 5.109939\nZn Ni F\n2 2 8\ndirect\n0.766635 0.813930 0.519515 Zn\n0.233973 0.189310 0.479601 Zn\n0.000365 0.501701 -0.000419 Ni\n0.500327 0.001697 -0.000440 Ni\n0.097604 0.175065 0.768765 F\n0.439353 0.522350 0.253814 F\n0.902987 0.828233 0.230278 F\n0.893871 0.291745 0.184947 F\n0.561373 0.480851 0.745251 F\n0.506160 -0.054400 0.683265 F\n0.106875 0.711561 0.814152 F\n0.494374 0.057553 0.315784 F\n",
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"structure_string": "Na4 In4 Br16\n1.0\n6.767218 0.000000 0.000000\n0.000000 10.421647 0.000000\n0.000000 0.000000 10.861711\nNa In Br\n4 4 16\ndirect\n0.305999 0.781832 0.897115 Na\n0.806000 0.218168 0.602885 Na\n0.194001 0.281832 0.102885 Na\n0.694001 0.718169 0.397115 Na\n0.218560 0.992526 0.460949 In\n0.781441 0.507474 0.960949 In\n0.718560 0.007474 0.039051 In\n0.281441 0.492526 0.539051 In\n0.404256 0.503169 0.958588 Br\n0.899249 0.702233 0.840733 Br\n0.095744 0.003169 0.041412 Br\n0.070389 0.196217 0.364874 Br\n0.600751 0.202232 0.159267 Br\n0.399249 0.297768 0.659267 Br\n0.941741 0.507393 0.172695 Br\n0.100751 0.797768 0.340733 Br\n0.058259 0.992608 0.672695 Br\n0.558259 0.007393 0.827305 Br\n0.441741 0.492608 0.327305 Br\n0.429611 0.696217 0.635126 Br\n0.570390 0.803783 0.135126 Br\n0.904256 0.496831 0.541412 Br\n0.929611 0.303783 0.864874 Br\n0.595745 -0.003169 0.458588 Br\n",
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"created_at": "2022-09-04T14:37:28.031855Z",
"updated_at": "2022-09-04T14:37:28.031896Z",
"structure_string": "Mn2 Zn2 F8\n1.0\n5.156544 0.001820 0.133369\n-0.001931 5.335490 -0.037132\n-2.308860 -2.626392 5.140508\nMn Zn F\n2 2 8\ndirect\n0.508057 0.975662 0.979154 Mn\n0.007627 0.502520 -0.021067 Mn\n0.737445 0.703241 0.490040 Zn\n0.237308 0.286743 0.490140 Zn\n0.133656 0.674184 0.731218 F\n0.305828 0.958030 0.225217 F\n0.821877 0.295574 0.291480 F\n0.321851 0.497161 0.292038 F\n0.737452 0.068980 0.778578 F\n0.237525 0.209104 0.778919 F\n0.633629 0.556136 0.731010 F\n0.805771 0.768066 0.225071 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"F"
],
"chemical_system": "F-Mn-Zn",
"density": 4.573627652659469,
"density_atomic": 0.08416910636731703,
"volume": 142.57012481077754,
"volume_molar": 7.154811331510589,
"formula_full": "Mn2 Zn2 F8",
"formula_reduced": "MnZnF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0262148689655171,
"spacegroup": 9
}
]
}