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{
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"structure_string": "Na2 In1 Cu1 Br6\n1.0\n6.506439 -0.000000 3.756495\n2.168813 6.134330 3.756495\n-0.000000 -0.000000 7.512989\nNa In Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.744333 0.255667 0.255666 Br\n0.255667 0.255667 0.744333 Br\n0.255667 0.744333 0.744333 Br\n0.255667 0.744333 0.255667 Br\n0.744333 0.255667 0.744333 Br\n0.744333 0.744333 0.255666 Br\n",
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{
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"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.923511 -0.017912 1.696167\n4.627728 3.697627 1.696167\n-0.000402 -0.000140 6.262673\nLi V Fe O\n2 3 1 8\ndirect\n0.941727 0.941729 0.321508 Li\n0.058082 0.058082 0.653796 Li\n0.718130 0.718132 0.704631 V\n0.609811 0.609813 0.294559 V\n0.385019 0.385020 0.724308 V\n0.285956 0.285956 0.303887 Fe\n0.889057 0.889059 0.676025 O\n0.767889 0.767891 0.353674 O\n0.655737 0.655739 0.994104 O\n0.559699 0.559700 0.646817 O\n0.442471 0.442472 0.354318 O\n0.344350 0.344351 0.006148 O\n0.226720 0.226720 0.653359 O\n0.115350 0.115351 0.312868 O\n",
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"structure_string": "Li3 V6 O3 F15\n1.0\n4.968608 -0.002472 -1.159946\n-0.194930 5.430150 -0.822464\n-0.019969 0.124452 11.293974\nLi V O F\n3 6 3 15\ndirect\n0.737425 0.352601 0.517939 Li\n0.932074 0.322454 0.812978 Li\n0.052201 0.475987 0.142722 Li\n-0.003115 0.993756 0.003649 V\n0.337772 0.342202 0.670951 V\n0.188357 0.167838 0.350510 V\n0.671480 0.665776 0.315237 V\n0.834114 0.837531 0.663779 V\n0.492165 0.503877 0.994637 V\n0.686397 0.584010 0.159299 O\n0.304083 0.420597 0.832463 O\n0.359818 0.252995 0.507210 O\n0.006657 0.866541 0.373684 F\n0.552778 0.048122 0.714378 F\n0.658057 0.800501 0.954500 F\n0.969554 0.111619 0.173330 F\n0.126662 0.633494 0.622009 F\n0.973357 0.155572 0.623442 F\n0.186900 0.690714 0.047109 F\n0.039740 0.947899 0.832814 F\n0.634813 0.714353 0.494477 F\n0.323419 0.215518 0.046332 F\n0.469031 0.968322 0.295894 F\n0.811850 0.310101 0.959766 F\n0.321382 0.466642 0.289637 F\n0.865246 0.367075 0.375605 F\n0.697585 0.526185 0.711542 F\n",
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{
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"structure_string": "Ba6 Co2 Ir4 O18\n1.0\n5.776696 0.000000 0.000000\n-2.888348 5.002765 0.000000\n-0.000000 -0.000000 14.333421\nBa Co Ir O\n6 2 4 18\ndirect\n0.333334 0.666667 0.086633 Ba\n0.666667 0.333334 0.913367 Ba\n0.666667 0.333334 0.586633 Ba\n0.333334 0.666667 0.413367 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333334 0.666667 0.845004 Ir\n0.666667 0.333334 0.154996 Ir\n0.666667 0.333334 0.345004 Ir\n0.333334 0.666667 0.654996 Ir\n0.666469 0.833235 0.919833 O\n0.833235 0.166766 0.419833 O\n0.333532 0.166766 0.080167 O\n0.166766 0.833235 0.580167 O\n0.166766 0.333532 0.919833 O\n0.333532 0.166766 0.419833 O\n0.833235 0.666469 0.080167 O\n0.666469 0.833235 0.580167 O\n0.974978 0.487488 0.250000 O\n0.166766 0.333532 0.580167 O\n0.487488 0.512513 0.750000 O\n0.512513 0.487488 0.250000 O\n0.025023 0.512513 0.750000 O\n0.833235 0.166766 0.080167 O\n0.487488 0.974978 0.750000 O\n0.512512 0.025023 0.250000 O\n0.833235 0.666469 0.419833 O\n0.166766 0.833235 0.919833 O\n",
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"structure_string": "Fe4 S4 O16 F4\n1.0\n6.966962 -0.000005 -0.000006\n-0.000008 6.463328 -3.633736\n0.000003 -0.032742 7.367861\nFe S O F\n4 4 16 4\ndirect\n0.749999 0.750001 -0.000001 Fe\n0.250000 0.750001 0.500000 Fe\n0.250000 0.250000 -0.000000 Fe\n0.749999 0.250001 0.499999 Fe\n0.857285 0.500001 0.250000 S\n0.357286 0.000001 0.250000 S\n0.642714 0.000001 0.750000 S\n0.142713 0.500001 0.750000 S\n0.268619 0.397946 0.833769 O\n0.768619 0.897945 0.833769 O\n0.231379 0.102056 0.166231 O\n0.731380 0.602056 0.166231 O\n0.768620 0.102057 0.666231 O\n0.268619 0.602056 0.666231 O\n0.731380 0.397946 0.333768 O\n0.231379 0.897945 0.333769 O\n0.478662 0.157804 0.421376 O\n0.521337 0.842198 0.578623 O\n0.978662 0.657804 0.421375 O\n0.021337 0.657803 0.921375 O\n0.521337 0.157804 0.921376 O\n0.478662 0.842198 0.078623 O\n0.978662 0.342198 0.078624 O\n0.021337 0.342198 0.578624 O\n0.161585 0.000001 0.750000 F\n0.338415 0.500000 0.250000 F\n0.838414 0.000001 0.250000 F\n0.661584 0.500001 0.750000 F\n",
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"created_at": "2022-09-04T14:38:53.796963Z",
"updated_at": "2022-09-04T14:38:53.796987Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.949621 0.000159 0.672496\n4.145593 2.704220 0.672496\n0.077156 0.022942 15.058077\nLi Mn Co O\n7 2 3 12\ndirect\n0.261700 0.261700 0.080899 Li\n0.745235 0.745235 0.256529 Li\n0.221366 0.221365 0.436856 Li\n0.747396 0.747395 0.579910 Li\n0.248134 0.248133 0.743903 Li\n0.757308 0.757307 0.908774 Li\n0.488831 0.488830 0.509618 Li\n0.009187 0.009185 0.995869 Mn\n0.513324 0.513325 0.164157 Mn\n-0.003089 -0.003091 0.666359 Co\n0.500962 0.500961 0.832381 Co\n0.982035 0.982035 0.351191 Co\n0.114603 0.114601 0.876212 O\n0.393367 0.393365 0.955059 O\n0.900672 0.900673 0.114325 O\n0.405620 0.405620 0.275076 O\n0.861350 0.861350 0.454444 O\n0.383353 0.383352 0.634505 O\n0.892259 0.892258 0.791825 O\n0.129599 0.129598 0.192952 O\n0.610322 0.610323 0.370286 O\n0.109421 0.109420 0.557767 O\n0.604327 0.604326 0.715502 O\n0.622728 0.622728 0.035608 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.347477080395979,
"density_atomic": 0.11917313035271666,
"volume": 201.38767798552584,
"volume_molar": 5.053270600659958,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.6945141326149424,
"spacegroup": 8
}
]
}