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{
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{
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"structure_string": "Na8 Bi4 O12\n1.0\n5.924567 0.007546 -0.000115\n-2.045809 5.560188 -0.003154\n-1.939370 -2.778317 10.261751\nNa Bi O\n8 4 12\ndirect\n0.504121 0.004543 0.005709 Na\n0.579872 0.580227 0.157214 Na\n0.670198 0.170669 0.337949 Na\n0.748360 0.748791 0.494206 Na\n0.254131 0.254575 0.505710 Na\n0.830042 0.330257 0.657217 Na\n0.420326 0.420716 0.837948 Na\n0.998398 0.498795 0.994202 Na\n0.334514 0.834955 0.666394 Bi\n0.917110 0.917489 0.831630 Bi\n0.084415 0.084864 0.166395 Bi\n0.167073 0.667509 0.331633 Bi\n0.785366 0.780437 0.012297 O\n0.308332 0.861176 0.169956 O\n0.864102 0.312164 0.169971 O\n0.929638 0.923606 0.314848 O\n0.387654 0.394600 0.314839 O\n0.484799 0.979905 0.512288 O\n0.030066 0.535892 0.512304 O\n0.561754 0.614593 0.669925 O\n0.110814 0.058869 0.670000 O\n0.644277 0.138177 0.814845 O\n0.173285 0.680162 0.814847 O\n0.229389 0.235170 0.012295 O\n",
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"structure_string": "Fe8 O6 F10\n1.0\n5.059662 -5.059662 0.000000\n4.560050 4.560050 0.014988\n4.816736 -0.242926 5.881716\nFe O F\n8 6 10\ndirect\n-0.001873 0.995799 0.003744 Fe\n0.504837 0.472816 -0.009677 Fe\n0.245162 0.277184 0.509678 Fe\n0.875000 0.375000 0.250000 Fe\n0.375000 0.875000 0.250000 Fe\n0.639125 0.140304 0.721750 Fe\n0.110875 0.609695 0.778251 Fe\n0.751872 0.754200 0.496256 Fe\n0.754477 0.452425 0.491045 O\n0.237836 0.560804 0.524327 O\n0.755206 0.059573 0.489587 O\n0.512163 0.189196 -0.024326 O\n0.995522 0.297575 0.008955 O\n-0.005207 0.690427 0.010413 O\n0.425958 0.633451 0.747941 F\n0.187804 0.375000 0.250000 F\n0.562196 0.375000 0.250000 F\n0.324042 0.116549 0.752060 F\n0.082741 0.875000 0.250000 F\n0.510598 0.800470 -0.021197 F\n0.239402 0.949530 0.521198 F\n0.923899 0.116549 0.752060 F\n0.667258 0.875000 0.250000 F\n0.826101 0.633451 0.747941 F\n",
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{
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"structure_string": "U4 Mn4 B16\n1.0\n3.456921 0.000000 0.000000\n0.000000 5.841372 -0.000000\n0.000000 -0.000000 11.322587\nU Mn B\n4 4 16\ndirect\n0.000000 0.126609 0.849537 U\n0.000000 0.873391 0.150463 U\n0.000000 0.373391 0.349537 U\n0.000000 0.626608 0.650463 U\n0.000000 0.135601 0.591256 Mn\n0.000000 0.864399 0.408745 Mn\n0.000000 0.364399 0.091255 Mn\n0.000000 0.635601 0.908745 Mn\n0.500000 0.526271 0.191242 B\n0.500000 0.473729 0.808758 B\n0.500000 0.886832 0.545793 B\n0.500000 0.113168 0.454207 B\n0.500000 0.613168 0.045793 B\n0.500000 0.386832 0.954207 B\n0.500000 0.864263 0.966785 B\n0.500000 0.784122 0.813058 B\n0.500000 0.635737 0.466785 B\n0.500000 0.364263 0.533215 B\n0.500000 0.026271 0.308758 B\n0.500000 0.215878 0.186942 B\n0.500000 0.715878 0.313058 B\n0.500000 0.284122 0.686942 B\n0.500000 0.135737 0.033215 B\n0.500000 0.973729 0.691242 B\n",
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"structure_string": "Hg8 I16\n1.0\n8.443064 -0.000000 -2.823481\n-0.944212 8.390101 -2.823481\n-0.038137 -0.042670 13.921361\nHg I\n8 16\ndirect\n0.185319 0.689157 0.378315 Hg\n0.189157 0.685319 0.878315 Hg\n0.692995 0.689157 0.378315 Hg\n0.307004 0.310843 0.621685 Hg\n0.810843 0.314681 0.121685 Hg\n0.189157 0.192996 0.878315 Hg\n0.814680 0.310843 0.621685 Hg\n0.810843 0.807004 0.121685 Hg\n0.489298 0.239299 0.478598 I\n0.609572 0.359572 0.250000 I\n0.738159 0.488159 0.976318 I\n0.739298 0.989299 0.978598 I\n0.140428 0.890428 0.250000 I\n0.609572 0.890428 0.250000 I\n0.260701 0.010701 0.021402 I\n0.988159 0.238159 0.476318 I\n0.140428 0.359572 0.250000 I\n0.390427 0.640428 0.750000 I\n0.261841 0.511841 0.023682 I\n0.390427 0.109572 0.750000 I\n0.011841 0.761841 0.523682 I\n0.510701 0.760701 0.521402 I\n0.859572 0.109572 0.750000 I\n0.859572 0.640428 0.750000 I\n",
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"structure_string": "Li8 Fe4 O8 F4\n1.0\n5.067367 0.000000 0.119139\n-2.533683 4.231604 -0.059570\n-1.473171 0.000000 9.449930\nLi Fe O F\n8 4 8 4\ndirect\n0.183957 0.865372 0.503002 Li\n0.000000 0.500000 -0.000000 Li\n0.074132 0.148264 0.250000 Li\n0.681417 0.865372 -0.003002 Li\n0.500001 0.500000 0.500000 Li\n0.318584 0.134627 0.003002 Li\n0.925869 0.851735 0.750000 Li\n0.816044 0.134627 0.496998 Li\n0.574782 0.149563 0.750000 Fe\n0.750969 0.501934 0.250000 Fe\n0.249032 0.498065 0.750000 Fe\n0.425219 0.850436 0.250000 Fe\n0.054732 0.813361 0.141441 O\n0.304826 0.829161 0.863552 O\n0.524338 0.829161 0.636448 O\n0.241371 0.186638 0.641441 O\n0.758630 0.813361 0.358559 O\n0.475663 0.170839 0.363552 O\n0.695175 0.170839 0.136448 O\n0.945269 0.186638 0.858559 O\n0.355656 0.503387 0.115877 F\n0.147731 0.503387 0.384123 F\n0.644345 0.496612 0.884123 F\n0.852270 0.496612 0.615877 F\n",
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"created_at": "2022-09-04T14:35:55.198638Z",
"updated_at": "2022-09-04T14:35:55.198664Z",
"structure_string": "Y2 Mg4 Cu18\n1.0\n4.985271 -0.000000 -0.000000\n-2.492635 4.317371 0.000000\n0.000000 -0.000000 16.123095\nY Mg Cu\n2 4 18\ndirect\n0.333333 0.666666 0.750000 Y\n0.666666 0.333333 0.250000 Y\n0.333333 0.666666 0.533505 Mg\n0.666666 0.333333 0.466495 Mg\n0.333333 0.666666 0.966495 Mg\n0.666666 0.333333 0.033505 Mg\n0.333333 0.666666 0.250000 Cu\n0.663522 0.831761 0.377277 Cu\n0.336477 0.168239 0.877277 Cu\n0.831761 0.663523 0.622724 Cu\n0.831761 0.168239 0.877277 Cu\n0.831761 0.663523 0.877277 Cu\n0.168238 0.831761 0.122724 Cu\n0.663522 0.831761 0.122724 Cu\n0.831761 0.168239 0.622724 Cu\n0.168238 0.336477 0.122724 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.168238 0.336477 0.377277 Cu\n0.168238 0.831761 0.377277 Cu\n0.666666 0.333333 0.750000 Cu\n0.336477 0.168239 0.622724 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Y",
"density": 6.789409386944605,
"density_atomic": 0.06915995263448582,
"volume": 347.02163731721055,
"volume_molar": 8.707554777874627,
"formula_full": "Y2 Mg4 Cu18",
"formula_reduced": "YMg2Cu9",
"formula_anonymous": "AB2C9",
"energy_above_hull": 0.0,
"spacegroup": 194
}
]
}