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{
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"structure_string": "Co12 B3\n1.0\n6.677900 0.000000 0.000000\n0.000000 4.371150 0.000000\n0.000000 0.068188 5.038985\nCo B\n12 3\ndirect\n0.185057 0.656766 0.307288 Co\n0.812988 0.844922 0.826055 Co\n0.694033 0.347373 0.684486 Co\n0.310839 0.154948 0.185327 Co\n0.305967 0.347373 0.684486 Co\n0.689161 0.154948 0.185327 Co\n0.814943 0.656766 0.307288 Co\n0.187012 0.844922 0.826055 Co\n0.000000 0.136212 0.460181 Co\n0.000000 0.335316 0.977639 Co\n0.500000 0.860663 0.531875 Co\n0.500000 0.639823 0.026443 Co\n0.000000 0.565461 0.621441 B\n0.500000 0.067975 0.881992 B\n0.500000 0.436532 0.384115 B\n",
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{
"id": "mp-759201",
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"spacegroup": 6
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{
"id": "mp-1234010",
"created_at": "2022-09-04T14:46:19.783509Z",
"structure_string": "Mg1 P4 Br12 O4\n1.0\n7.090003 -0.494416 0.009434\n-0.765616 10.108780 -0.003197\n0.012937 -0.005472 11.175192\nMg P Br O\n1 4 12 4\ndirect\n0.501755 0.995771 0.245575 Mg\n0.365754 0.310040 0.246497 P\n0.615756 0.688468 0.745629 P\n0.907834 0.188988 0.744602 P\n0.076465 0.788728 0.245782 P\n0.792968 0.652301 0.589712 Br\n0.844048 0.052053 0.244708 Br\n0.335244 0.846834 0.410271 Br\n0.721909 0.149252 0.901662 Br\n0.207024 0.355614 0.403839 Br\n0.794263 0.653977 0.900726 Br\n0.383114 0.520195 0.746800 Br\n0.721108 0.145168 0.588998 Br\n0.089005 0.030768 0.745760 Br\n0.206761 0.355358 0.089722 Br\n0.333518 0.848525 0.080396 Br\n0.629305 0.449552 0.245849 Br\n0.551387 0.820344 0.745335 O\n0.016385 0.324837 0.743093 O\n0.400151 0.168267 0.246554 O\n0.016664 0.642460 0.244888 O\n",
"nsites": 21,
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"elements": [
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"formula_full": "Mg1 P4 Br12 O4",
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{
"id": "mp-779011",
"created_at": "2022-09-04T14:46:19.998709Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n3.136741 0.000000 0.000000\n0.000000 8.252890 0.000000\n0.000000 0.015440 14.260189\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.500000 0.706282 0.990328 Li\n0.500000 0.659204 0.357487 Li\n0.500000 0.633930 0.651174 Li\n0.500000 0.206666 0.491908 Li\n0.500000 0.159908 0.857246 Li\n0.500000 0.134866 0.150749 Li\n0.000000 0.808207 0.179799 Mn\n0.000000 0.863119 0.504300 Fe\n0.000000 0.824984 0.816110 Fe\n0.000000 0.362228 0.003837 Fe\n0.000000 0.324553 0.316507 Fe\n0.000000 0.311516 0.679936 Fe\n0.500000 0.000087 0.666589 B\n0.000000 0.001500 0.999781 B\n0.500000 0.001116 0.334546 B\n0.500000 0.497692 0.166216 B\n0.000000 0.500093 0.500158 B\n0.500000 0.500144 0.833340 B\n0.500000 0.989639 0.431797 O\n0.500000 0.982490 0.763891 O\n0.500000 0.863330 0.609403 O\n0.500000 0.861135 0.280670 O\n0.000000 0.848251 0.958170 O\n0.500000 0.651403 0.125171 O\n0.500000 0.652117 0.790906 O\n0.000000 0.639151 0.444866 O\n0.000000 0.512933 0.597464 O\n0.500000 0.487537 0.930547 O\n0.500000 0.482273 0.263485 O\n0.500000 0.361191 0.109187 O\n0.500000 0.360764 0.778484 O\n0.000000 0.347963 0.458125 O\n0.500000 0.154650 0.626997 O\n0.500000 0.152357 0.291183 O\n0.000000 0.139480 0.943256 O\n0.000000 0.017236 0.096392 O\n",
"nsites": 36,
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"elements": [
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"B",
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2776800541492928,
"density_atomic": 0.09751973266226312,
"volume": 369.156057109771,
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"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
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"energy": -277.15857575,
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{
"id": "mp-777574",
"created_at": "2022-09-04T14:46:20.044619Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.769235 0.015113 0.000000\n0.014296 4.783535 0.000000\n0.000000 0.000000 15.600011\nFe O F\n10 6 14\ndirect\n0.961114 0.952917 0.000000 Fe\n0.028282 0.018485 0.204592 Fe\n0.020597 0.973976 0.399056 Fe\n0.020597 0.973976 0.600944 Fe\n0.028282 0.018485 0.795408 Fe\n0.498145 0.489536 0.098717 Fe\n0.483368 0.520831 0.500000 Fe\n0.466289 0.511360 0.291639 Fe\n0.466289 0.511360 0.708361 Fe\n0.498145 0.489536 0.901283 Fe\n0.200484 0.809875 0.303590 O\n0.183642 0.808866 0.500000 O\n0.200484 0.809875 0.696410 O\n0.323197 0.319782 0.196402 O\n0.323197 0.319782 0.803598 O\n0.673582 0.659595 0.000000 O\n0.207250 0.795886 0.101490 F\n0.207250 0.795886 0.898510 F\n0.289130 0.280330 0.000000 F\n0.301213 0.300463 0.395806 F\n0.301213 0.300463 0.604194 F\n0.709634 0.707987 0.199286 F\n0.697060 0.698902 0.393998 F\n0.697060 0.698902 0.606002 F\n0.709634 0.707987 0.800714 F\n0.803802 0.196135 0.102740 F\n0.797949 0.198511 0.500000 F\n0.799655 0.217086 0.308387 F\n0.803802 0.196135 0.897260 F\n0.799655 0.217086 0.691613 F\n",
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"formula_full": "Fe10 O6 F14",
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{
"id": "mp-759563",
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"structure_string": "Fe12 O12 F12\n1.0\n9.506205 -0.056291 0.000000\n-0.084138 14.345648 0.000000\n0.000000 0.000000 3.096774\nFe O F\n12 12 12\ndirect\n0.020957 0.000392 0.000000 Fe\n0.009693 0.338151 0.000000 Fe\n0.018932 0.666203 0.000000 Fe\n0.260898 0.144683 0.500000 Fe\n0.229092 0.499329 0.500000 Fe\n0.228542 0.833573 0.500000 Fe\n0.519577 0.330362 0.000000 Fe\n0.510023 0.003613 0.000000 Fe\n0.520890 0.669601 0.000000 Fe\n0.728920 0.163968 0.500000 Fe\n0.721936 0.502208 0.500000 Fe\n0.724230 0.839356 0.500000 Fe\n0.096468 0.599210 0.500000 O\n0.097424 0.936521 0.500000 O\n0.151610 0.105462 0.000000 O\n0.152021 0.768040 0.000000 O\n0.148426 0.430806 0.000000 O\n0.408154 0.062137 0.500000 O\n0.599078 0.269544 0.500000 O\n0.596362 0.936573 0.500000 O\n0.593136 0.603860 0.500000 O\n0.660099 0.103408 0.000000 O\n0.653396 0.435296 0.000000 O\n0.653201 0.770668 0.000000 O\n0.094401 0.270064 0.500000 F\n0.346094 0.235656 0.000000 F\n0.343137 0.562106 0.000000 F\n0.344877 0.893351 0.000000 F\n0.400511 0.399777 0.500000 F\n0.401085 0.730293 0.500000 F\n0.857575 0.237576 0.000000 F\n0.848740 0.900487 0.000000 F\n0.846917 0.563869 0.000000 F\n0.904968 0.067504 0.500000 F\n0.903730 0.397441 0.500000 F\n0.904900 0.728913 0.500000 F\n",
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{
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"structure_string": "Ba8 Pb4 S12 O48\n1.0\n5.544275 0.000000 0.000000\n0.000000 8.870336 0.000000\n0.000000 0.107403 21.614497\nBa Pb S O\n8 4 12 48\ndirect\n0.000000 0.185646 0.614217 Ba\n0.000000 0.185507 0.280166 Ba\n0.500000 0.318707 0.781090 Ba\n0.500000 0.317992 0.447331 Ba\n0.500000 0.316650 0.113736 Ba\n0.500000 0.815597 0.719908 Ba\n0.500000 0.815352 0.386044 Ba\n0.500000 0.816774 0.052200 Ba\n0.000000 0.694558 0.890054 Pb\n0.000000 0.688932 0.555273 Pb\n0.000000 0.689184 0.221836 Pb\n0.000000 0.193570 0.945777 Pb\n0.500000 0.935664 0.895239 S\n0.500000 0.931170 0.562204 S\n0.500000 0.930819 0.228576 S\n0.500000 0.435590 0.937888 S\n0.500000 0.441779 0.603795 S\n0.500000 0.441818 0.270370 S\n0.000000 0.061512 0.772423 S\n0.000000 0.061915 0.437555 S\n0.000000 0.062800 0.102842 S\n0.000000 0.563898 0.729692 S\n0.000000 0.563783 0.396129 S\n0.000000 0.562026 0.061768 S\n0.500000 0.085953 0.866242 O\n0.500000 0.084105 0.535002 O\n0.500000 0.083866 0.201538 O\n0.500000 0.585590 0.966762 O\n0.500000 0.588978 0.634684 O\n0.500000 0.588959 0.301350 O\n0.000000 0.908665 0.800050 O\n0.000000 0.910624 0.466550 O\n0.000000 0.911179 0.131843 O\n0.000000 0.411637 0.702237 O\n0.000000 0.411688 0.368619 O\n0.000000 0.409557 0.034079 O\n0.278417 0.919276 0.935840 O\n0.279528 0.912564 0.602690 O\n0.279468 0.912053 0.269045 O\n0.721502 0.419796 0.897386 O\n0.720198 0.428391 0.563098 O\n0.720269 0.428625 0.229728 O\n0.781771 0.080636 0.731766 O\n0.781328 0.079188 0.396878 O\n0.781242 0.080354 0.062276 O\n0.218653 0.582459 0.769994 O\n0.218502 0.582333 0.436498 O\n0.218426 0.580753 0.102023 O\n0.218229 0.080636 0.731766 O\n0.218672 0.079188 0.396878 O\n0.218758 0.080354 0.062276 O\n0.781347 0.582459 0.769994 O\n0.781498 0.582333 0.436498 O\n0.781574 0.580753 0.102023 O\n0.721583 0.919276 0.935840 O\n0.720472 0.912564 0.602690 O\n0.720532 0.912053 0.269045 O\n0.278498 0.419796 0.897386 O\n0.279802 0.428391 0.563098 O\n0.279731 0.428625 0.229728 O\n0.500000 0.810151 0.849840 O\n0.500000 0.809578 0.515235 O\n0.500000 0.809364 0.181545 O\n0.500000 0.309619 0.983637 O\n0.500000 0.313073 0.648580 O\n0.500000 0.313068 0.315142 O\n0.000000 0.183282 0.820041 O\n0.000000 0.185635 0.483989 O\n0.000000 0.185858 0.149714 O\n0.000000 0.685535 0.681352 O\n0.000000 0.685625 0.347870 O\n0.000000 0.684317 0.013540 O\n",
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{
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{
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{
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