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"structure_string": "Mn8 O2 F12\n1.0\n7.193126 0.000000 -0.000000\n-0.000000 7.193126 0.000000\n0.000000 -0.000000 5.190811\nMn O F\n8 2 12\ndirect\n0.500000 0.750246 0.805161 Mn\n0.250246 0.000000 0.305161 Mn\n0.749755 0.000000 0.305161 Mn\n0.500000 0.249755 0.805161 Mn\n0.000000 0.250246 0.694839 Mn\n0.750246 0.500000 0.194839 Mn\n0.249755 0.500000 0.194839 Mn\n0.000000 0.749755 0.694839 Mn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.912223 F\n0.000000 0.500000 0.412223 F\n0.708813 0.291187 0.500000 F\n0.291187 0.291187 0.500000 F\n0.208813 0.208813 0.000000 F\n0.208813 0.791188 0.000000 F\n0.500000 0.000000 0.587776 F\n0.500000 0.000000 0.087776 F\n0.791188 0.791188 0.000000 F\n0.291187 0.708813 0.500000 F\n0.791188 0.208813 0.000000 F\n0.708813 0.708813 0.500000 F\n",
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{
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"structure_string": "Rb12 Br8 O2\n1.0\n9.264329 0.045283 0.218368\n0.214346 9.261959 0.218368\n0.046117 0.045283 9.266787\nRb Br O\n12 8 2\ndirect\n0.220468 0.560708 0.429726 Rb\n0.720468 0.929726 0.060708 Rb\n0.060708 0.720467 0.929726 Rb\n0.439293 0.570274 0.779533 Rb\n0.570275 0.779533 0.439293 Rb\n0.779533 0.439292 0.570275 Rb\n0.929726 0.060707 0.720468 Rb\n0.070275 0.939292 0.279533 Rb\n0.939293 0.279533 0.070274 Rb\n0.560708 0.429726 0.220467 Rb\n0.429726 0.220467 0.560708 Rb\n0.279533 0.070274 0.939293 Rb\n0.878571 0.621429 0.250000 Br\n0.250001 0.878570 0.621430 Br\n0.621430 0.250000 0.878571 Br\n0.121430 0.378570 0.750000 Br\n0.750000 0.121429 0.378571 Br\n0.378571 0.750000 0.121430 Br\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750001 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"structure_string": "Zn2 Cr8 O12\n1.0\n2.942879 0.000000 0.000000\n-1.471440 4.927083 0.000000\n0.000000 -0.000000 15.200652\nZn Cr O\n2 8 12\ndirect\n0.651856 0.303714 0.750000 Zn\n0.348144 0.696285 0.250000 Zn\n0.865677 0.731356 0.045665 Cr\n0.399592 0.799184 0.636912 Cr\n0.134321 0.268642 0.954335 Cr\n0.600408 0.200816 0.363089 Cr\n0.865677 0.731356 0.454335 Cr\n0.134321 0.268642 0.545665 Cr\n0.600408 0.200816 0.136911 Cr\n0.399592 0.799184 0.863088 Cr\n0.778593 0.557188 0.578088 O\n0.221406 0.442813 0.421912 O\n0.221406 0.442813 0.078088 O\n0.778593 0.557188 0.921912 O\n0.037701 0.075401 0.659220 O\n0.499999 -0.000000 0.500000 O\n0.962299 0.924599 0.159220 O\n0.037701 0.075401 0.840781 O\n0.499999 -0.000000 0.000000 O\n0.297228 0.594455 0.750000 O\n0.962299 0.924599 0.340780 O\n0.702770 0.405543 0.250000 O\n",
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"structure_string": "H8 C12 S2\n1.0\n5.493492 0.025744 -0.152941\n-2.755757 5.141659 -0.545276\n0.319020 0.063140 9.040384\nH C S\n8 12 2\ndirect\n0.221617 0.459644 0.421041 H\n0.432132 0.273078 0.910711 H\n0.858760 0.904195 0.948434 H\n0.089403 0.841508 0.703117 H\n0.696389 0.330143 0.039807 H\n0.057289 0.585207 0.202952 H\n0.868653 0.637883 0.445288 H\n0.405693 0.407738 0.179025 H\n0.288425 0.236490 0.235636 C\n0.179857 0.266437 0.371869 C\n0.352197 0.945955 0.027051 C\n0.247080 0.989821 0.171510 C\n0.030172 0.052451 0.450739 C\n0.092615 0.776438 0.251181 C\n0.931892 0.068053 0.599817 C\n0.550618 0.183077 0.953952 C\n0.709975 0.124789 0.834117 C\n0.849821 0.983957 0.846604 C\n0.971212 0.948040 0.714531 C\n0.988089 0.806104 0.386579 C\n0.735425 0.220659 0.657362 S\n0.249304 0.649887 0.943065 S\n",
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"created_at": "2022-09-04T14:36:43.987342Z",
"updated_at": "2022-09-04T14:36:43.987355Z",
"structure_string": "Na8 Mn4 O10\n1.0\n5.451119 0.027726 -0.805337\n-2.662488 4.756745 -0.805337\n-0.013393 -0.022978 10.234015\nNa Mn O\n8 4 10\ndirect\n0.537552 0.787451 0.071191 Na\n0.716259 0.966362 0.428808 Na\n0.787451 0.537553 0.571191 Na\n0.283742 0.033640 0.571191 Na\n0.462449 0.212550 0.928808 Na\n0.033640 0.283742 0.071191 Na\n0.212551 0.462449 0.428808 Na\n0.966361 0.716260 0.928808 Na\n0.652394 0.347608 0.250000 Mn\n0.902394 0.097608 0.750000 Mn\n0.347607 0.652394 0.750000 Mn\n0.097607 0.902394 0.250000 Mn\n0.940570 0.690571 0.381140 O\n0.875001 0.125001 0.250000 O\n0.309431 0.059431 0.118860 O\n0.059431 0.309431 0.618860 O\n0.191564 0.441564 0.883126 O\n0.558438 0.808438 0.616873 O\n0.808437 0.558438 0.116873 O\n0.441564 0.191564 0.383126 O\n0.690570 0.940571 0.881139 O\n0.125000 0.875001 0.749999 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.519830941208955,
"density_atomic": 0.08273224935118857,
"volume": 265.9180691028067,
"volume_molar": 7.27907292165686,
"formula_full": "Na8 Mn4 O10",
"formula_reduced": "Na4Mn2O5",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 1.7867570893416929,
"spacegroup": 70
}
]
}