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{
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"structure_string": "Zn6 Cr4 O14\n1.0\n5.098859 0.000000 0.000000\n-0.000000 4.923794 -1.328114\n0.000000 -0.077150 9.505162\nZn Cr O\n6 4 14\ndirect\n0.718596 0.744945 0.000000 Zn\n0.218596 0.255054 0.000000 Zn\n0.793545 0.571215 0.600896 Zn\n0.293545 0.428785 0.399104 Zn\n0.793545 0.970317 0.399104 Zn\n0.293545 0.029683 0.600896 Zn\n0.754105 0.352768 0.202961 Cr\n0.254105 0.647231 0.797039 Cr\n0.254105 0.850193 0.202962 Cr\n0.754105 0.149806 0.797039 Cr\n0.319426 0.637092 0.000000 O\n0.819426 0.362907 0.000000 O\n0.437090 0.148143 0.154170 O\n0.937090 0.851857 0.845830 O\n0.071806 0.552092 0.254243 O\n0.571806 0.447908 0.745757 O\n0.184445 0.054462 0.404093 O\n0.071806 0.297849 0.745757 O\n0.684445 0.349632 0.404094 O\n0.184445 0.650367 0.595907 O\n0.937090 0.006027 0.154170 O\n0.684445 0.945537 0.595907 O\n0.571806 0.702150 0.254243 O\n0.437090 -0.006026 0.845830 O\n",
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{
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"structure_string": "Na6 Sc2 Br12\n1.0\n3.614188 -6.259956 0.000000\n3.614188 6.259956 0.000000\n-0.000000 0.000000 13.023071\nNa Sc Br\n6 2 12\ndirect\n0.666667 0.333333 0.536278 Na\n0.666667 0.333333 0.963722 Na\n0.333333 0.666667 0.463722 Na\n0.333333 0.666667 0.036278 Na\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666667 0.750000 Sc\n0.638041 0.956633 0.870786 Br\n0.043367 0.361959 0.629214 Br\n0.638041 0.681409 0.629214 Br\n0.318592 0.956633 0.629214 Br\n0.681409 0.638041 0.129214 Br\n0.956633 0.638041 0.370786 Br\n0.681409 0.043367 0.370786 Br\n0.361959 0.318592 0.370786 Br\n0.043367 0.681409 0.870786 Br\n0.361959 0.043367 0.129214 Br\n0.956633 0.318592 0.129214 Br\n0.318592 0.361959 0.870786 Br\n",
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{
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"updated_at": "2022-09-04T14:38:35.921429Z",
"structure_string": "Nb1 W11 Se24\n1.0\n0.336788 5.784147 0.000000\n0.000000 0.000000 -13.131049\n-10.019936 0.583428 0.000000\nNb W Se\n1 11 24\ndirect\n0.664538 0.250000 0.000020 Nb\n0.833455 0.750000 0.499980 W\n0.668629 0.250000 0.664948 W\n0.833458 0.750000 0.833356 W\n0.164434 0.250000 0.831477 W\n0.333506 0.750000 0.999980 W\n0.164434 0.250000 0.168564 W\n0.333379 0.750000 0.333315 W\n0.168273 0.250000 0.500021 W\n0.333379 0.750000 0.666645 W\n0.668629 0.250000 0.335093 W\n0.833458 0.750000 0.166604 W\n0.324266 0.121700 0.000020 Se\n0.335238 0.377291 0.666268 Se\n0.166796 0.877572 0.499980 Se\n0.166796 0.622428 0.499980 Se\n0.335238 0.122709 0.666268 Se\n0.335238 0.377291 0.333773 Se\n0.166778 0.877566 0.166628 Se\n0.166778 0.622434 0.166628 Se\n0.335238 0.122709 0.333773 Se\n0.324266 0.378300 0.000020 Se\n0.834607 0.121198 0.170383 Se\n0.666767 0.622346 0.999980 Se\n0.666767 0.877654 0.999980 Se\n0.834607 0.378802 0.170383 Se\n0.835572 0.122171 0.500020 Se\n0.666787 0.622474 0.333291 Se\n0.666787 0.877527 0.333291 Se\n0.166778 0.877566 0.833331 Se\n0.834607 0.121198 0.829658 Se\n0.666788 0.622474 0.666668 Se\n0.666788 0.877527 0.666668 Se\n0.834607 0.378802 0.829658 Se\n0.166778 0.622434 0.833331 Se\n0.835572 0.377829 0.500021 Se\n",
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"updated_at": "2022-09-04T14:38:35.923526Z",
"structure_string": "Mg4 Mn4 F20\n1.0\n0.000000 5.017200 0.019349\n9.470827 0.000000 0.000000\n0.000000 -2.655927 -7.301135\nMg Mn F\n4 4 20\ndirect\n0.525481 0.012728 0.219901 Mg\n0.474519 0.512729 0.280099 Mg\n0.474518 0.987272 0.780098 Mg\n0.525480 0.487272 0.719901 Mg\n0.111822 0.759942 0.372012 Mn\n0.888177 0.259942 0.127987 Mn\n0.888177 0.240059 0.627987 Mn\n0.111822 0.740059 0.872012 Mn\n0.131059 0.102904 0.752938 F\n0.192559 0.139369 0.153487 F\n0.807441 0.639370 0.346512 F\n0.807171 0.158374 0.359489 F\n0.192558 0.360631 0.653487 F\n0.192829 0.658374 0.140511 F\n0.868940 0.602904 0.747061 F\n0.807440 0.860631 0.846512 F\n0.868940 0.897096 0.247061 F\n0.638580 0.110936 0.009778 F\n0.361419 0.889064 0.990222 F\n0.638580 0.389064 0.509777 F\n0.807170 0.341626 0.859488 F\n0.361419 0.610936 0.490222 F\n0.415992 0.619604 0.879599 F\n0.584006 0.119604 0.620400 F\n0.584007 0.380396 0.120400 F\n0.415993 0.880396 0.379599 F\n0.131059 0.397096 0.252939 F\n0.192828 0.841627 0.640511 F\n",
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{
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"structure_string": "Ba1 Sn1 Cl2\n1.0\n4.329196 0.000000 -0.000000\n0.000000 4.329196 0.000000\n-0.000000 0.000000 6.788044\nBa Sn Cl\n1 1 2\ndirect\n0.500000 0.500000 0.558046 Ba\n0.000000 0.000000 0.883376 Sn\n0.000000 0.000000 0.446417 Cl\n0.500000 0.500000 0.122160 Cl\n",
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{
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"created_at": "2022-09-04T14:38:35.924683Z",
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"structure_string": "Lu2 Os6\n1.0\n2.872829 -4.975886 -0.000000\n2.872829 4.975886 -0.000000\n0.000000 0.000000 4.581381\nLu Os\n2 6\ndirect\n0.333333 0.666667 0.250000 Lu\n0.666667 0.333333 0.750000 Lu\n0.163028 0.836973 0.750000 Os\n0.673945 0.836973 0.750000 Os\n0.163028 0.326056 0.750000 Os\n0.836973 0.163028 0.250000 Os\n0.326056 0.163028 0.250000 Os\n0.836973 0.673945 0.250000 Os\n",
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{
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"density_atomic": 0.09119160774767687,
"volume": 482.5005402004321,
"volume_molar": 6.603832204234184,
"formula_full": "Zn4 Ni4 P8 O28",
"formula_reduced": "ZnNiP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.2780243909090907,
"spacegroup": 14
}
]
}