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"structure_string": "Ba3 Er2 Cu2 Pt1 O10\n1.0\n5.837798 0.000000 0.000000\n-2.918899 6.030660 -1.706184\n0.000000 -0.025033 7.434704\nBa Er Cu Pt O\n3 2 2 1 10\ndirect\n0.153402 0.306804 0.542842 Ba\n0.846598 0.693196 0.457159 Ba\n0.000000 0.000000 0.000000 Ba\n0.689156 0.378311 0.874460 Er\n0.310844 0.621690 0.125540 Er\n0.411035 0.822069 0.802362 Cu\n0.588965 0.177931 0.197639 Cu\n0.500000 0.000000 0.500000 Pt\n0.299164 0.038793 0.720451 O\n0.667654 0.335307 0.553065 O\n0.700837 0.961207 0.279549 O\n0.086539 0.630515 0.874657 O\n0.456024 0.369485 0.125344 O\n0.913461 0.369485 0.125344 O\n0.543976 0.630515 0.874657 O\n0.332347 0.664694 0.446935 O\n0.739631 0.038793 0.720451 O\n0.260370 0.961207 0.279549 O\n",
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{
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"structure_string": "Sr4 Li2 Si2 O8 F2\n1.0\n0.000000 6.576125 0.015723\n5.429618 0.000000 0.000000\n0.000000 -2.657561 -6.452864\nSr Li Si O F\n4 2 2 8 2\ndirect\n0.839351 0.250000 0.627315 Sr\n0.635469 0.750000 0.900093 Sr\n0.160650 0.750000 0.372685 Sr\n0.364532 0.250000 0.099906 Sr\n0.851862 0.250000 0.119606 Li\n0.148139 0.750000 0.880394 Li\n0.655186 0.750000 0.335166 Si\n0.344815 0.250000 0.664834 Si\n0.221497 0.494063 0.710678 O\n0.778504 0.994063 0.289322 O\n0.221497 0.005937 0.710678 O\n0.596820 0.250000 0.845592 O\n0.778504 0.505937 0.289322 O\n0.403181 0.750000 0.154407 O\n0.341776 0.250000 0.430232 O\n0.658225 0.750000 0.569767 O\n0.000000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n",
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{
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"structure_string": "Li2 V1 Cr1 P4 O14\n1.0\n4.826810 0.029495 0.003304\n2.275951 6.613794 -0.011402\n0.036712 0.019738 8.070269\nLi V Cr P O\n2 1 1 4 14\ndirect\n0.821224 0.671860 0.862486 Li\n0.172418 0.327538 0.362305 Li\n0.781636 0.730737 0.499855 V\n0.215899 0.272168 -0.000043 Cr\n0.595068 0.521183 0.177914 P\n0.799682 0.082946 0.787911 P\n0.206923 0.918219 0.280944 P\n0.403107 0.475429 0.679850 P\n0.186866 0.517103 0.535720 O\n0.247424 0.487555 0.847581 O\n0.387407 0.397179 0.180379 O\n0.610314 0.090281 0.942217 O\n0.607887 0.244760 0.651706 O\n0.402088 0.755856 0.147326 O\n0.810148 0.476511 0.031987 O\n0.600427 0.607395 0.680271 O\n0.748527 0.508837 0.344968 O\n0.125776 0.121552 0.191636 O\n0.872529 0.879331 0.699762 O\n0.940610 0.856303 0.321847 O\n0.390832 0.919904 0.434940 O\n0.073199 0.137354 0.824015 O\n",
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{
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"structure_string": "Na4 Lu2 P2 C2 O14\n1.0\n0.000000 5.120378 0.020282\n6.863245 0.000000 0.000000\n0.000000 -0.132196 -9.246463\nNa Lu P C O\n4 2 2 2 14\ndirect\n0.236865 0.007745 0.213643 Na\n0.236865 0.492255 0.213643 Na\n0.763135 0.507746 0.786357 Na\n0.763135 0.992255 0.786357 Na\n0.782652 0.750001 0.367734 Lu\n0.217347 0.250000 0.632266 Lu\n0.698830 0.250000 0.417881 P\n0.301170 0.750001 0.582118 P\n0.727458 0.750001 0.079021 C\n0.272542 0.250000 0.920979 C\n0.467641 0.250000 0.828995 O\n0.196950 0.934764 0.655685 O\n0.196950 0.565237 0.655685 O\n0.788199 0.250000 0.581011 O\n0.606207 0.750001 0.585088 O\n0.393793 0.250000 0.414912 O\n0.959024 0.750001 0.141930 O\n0.803050 0.434764 0.344315 O\n0.803050 0.065236 0.344315 O\n0.532359 0.750001 0.171005 O\n0.040976 0.250000 0.858070 O\n0.308968 0.250000 0.055845 O\n0.211801 0.750001 0.418988 O\n0.691032 0.750001 0.944155 O\n",
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"created_at": "2022-09-04T14:37:07.523197Z",
"updated_at": "2022-09-04T14:37:07.523227Z",
"structure_string": "Y2 Mn6 Se4 Cl2 O16\n1.0\n6.534475 0.000000 0.000000\n0.000000 6.970082 0.000000\n0.000000 0.000000 9.365673\nY Mn Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.714369 0.000000 Y\n0.500000 0.285631 0.500000 Y\n0.250000 0.000000 0.750000 Mn\n0.250000 0.000000 0.250000 Mn\n0.750001 0.000000 0.750000 Mn\n0.500000 0.799172 0.500000 Mn\n0.000000 0.200828 0.000000 Mn\n0.750001 0.000000 0.250000 Mn\n0.000000 0.421326 0.321872 Se\n0.500000 0.578674 0.178128 Se\n0.500000 0.578674 0.821872 Se\n0.000000 0.421326 0.678128 Se\n0.000000 0.869129 0.500000 Cl\n0.500000 0.130871 0.000000 Cl\n0.709703 0.732917 0.157690 O\n0.290298 0.732917 0.157690 O\n0.209702 0.267083 0.657690 O\n0.500000 0.000916 0.362897 O\n0.000000 -0.000916 0.137103 O\n0.790298 0.267083 0.657690 O\n0.709703 0.732917 0.842310 O\n0.000000 -0.000916 0.862896 O\n0.790298 0.267083 0.342310 O\n0.209702 0.267083 0.342310 O\n0.290298 0.732917 0.842310 O\n0.500000 0.579074 0.371309 O\n0.000000 0.420925 0.871309 O\n0.500000 0.579074 0.628691 O\n0.500000 0.000916 0.637103 O\n0.000000 0.420925 0.128691 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Y",
"Mn",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Se-Y",
"density": 4.4774006685987375,
"density_atomic": 0.07032887593023078,
"volume": 426.56731823442294,
"volume_molar": 8.562828113411367,
"formula_full": "Y2 Mn6 Se4 Cl2 O16",
"formula_reduced": "YMn3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 3.029029064998084,
"spacegroup": 59
}
]
}