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{
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"results": [
{
"id": "mp-1100491",
"created_at": "2022-09-04T14:45:30.717307Z",
"structure_string": "Li9 Mn7 O16\n1.0\n2.875491 5.271727 0.000000\n-2.875491 5.271727 0.000000\n0.000000 1.087310 9.780329\nLi Mn O\n9 7 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.125696 0.125696 0.245164 Li\n0.623578 0.623578 0.240676 Li\n0.750038 0.249962 0.500000 Li\n0.249962 0.750038 0.500000 Li\n0.376422 0.376422 0.759324 Li\n0.874304 0.874304 0.754836 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.629034 0.132431 0.243914 Mn\n0.132431 0.629034 0.243914 Mn\n0.250015 0.250015 0.500240 Mn\n0.749985 0.749985 0.499760 Mn\n0.867569 0.370966 0.756086 Mn\n0.370966 0.867569 0.756086 Mn\n0.711115 0.188465 0.875266 O\n0.188465 0.711115 0.875266 O\n0.315679 0.315679 0.139468 O\n0.812186 0.812186 0.135692 O\n0.947085 0.446770 0.383486 O\n0.446770 0.947085 0.383486 O\n0.563741 0.563741 0.637139 O\n0.067235 0.067235 0.637526 O\n0.288885 0.811535 0.124734 O\n0.811535 0.288885 0.124734 O\n0.932765 0.932765 0.362474 O\n0.436259 0.436259 0.362861 O\n0.553230 0.052915 0.616514 O\n0.052915 0.553230 0.616514 O\n0.187814 0.187814 0.864308 O\n0.684321 0.684321 0.860532 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"O"
],
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"volume": 296.51617179297017,
"volume_molar": 5.580194137980024,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.2458098,
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"updated_at": "2021-11-28T01:37:01.046000Z",
"spacegroup": 12
},
{
"id": "mp-780216",
"created_at": "2022-09-04T14:43:51.204045Z",
"structure_string": "Li10 Fe6 O16\n1.0\n5.810156 0.000000 0.000000\n-2.891009 -5.073640 0.000000\n-0.173354 0.082386 -9.902350\nLi Fe O\n10 6 16\ndirect\n0.635688 0.812679 0.050009 Li\n0.315534 0.640360 0.533625 Li\n0.314733 0.653950 0.281531 Li\n0.142008 0.316456 0.047028 Li\n0.817342 0.143488 0.550714 Li\n0.139216 0.817914 0.049423 Li\n0.816278 0.635927 0.550141 Li\n0.655523 0.314559 0.781617 Li\n0.640442 0.325101 0.033078 Li\n0.313829 0.139851 0.549089 Li\n0.814332 0.154320 0.286642 Fe\n0.155841 0.814498 0.787568 Fe\n0.155775 0.316038 0.786816 Fe\n0.316347 0.154407 0.287070 Fe\n0.654828 0.814477 0.787019 Fe\n0.814596 0.653426 0.287755 Fe\n0.987441 0.975434 0.667063 O\n0.666458 0.822706 0.393974 O\n0.476134 0.488064 0.677634 O\n0.320507 0.653376 0.909859 O\n0.139225 0.304986 0.396637 O\n0.487416 0.961103 0.674277 O\n0.002672 0.475954 0.674938 O\n0.832198 0.143539 0.892258 O\n0.134338 0.817390 0.396269 O\n0.959533 0.482395 0.176254 O\n0.491472 0.004660 0.173675 O\n0.982143 0.990693 0.167757 O\n0.646055 0.314272 0.409535 O\n0.819453 0.665828 0.896729 O\n0.496461 0.487804 0.175811 O\n0.307598 0.155779 0.897240 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.757134496281702,
"density_atomic": 0.10962365150016311,
"volume": 291.9078096933524,
"volume_molar": 5.493468496614565,
"formula_full": "Li10 Fe6 O16",
"formula_reduced": "Li5Fe3O8",
"formula_anonymous": "A3B5C8",
"energy": -208.0932774,
"energy_per_atom": -6.50291491875,
"energy_above_hull": null,
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"energy_uncorrected": -183.5652774,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.226000Z",
"spacegroup": 1
},
{
"id": "mp-755499",
"created_at": "2022-09-04T14:45:11.532969Z",
"structure_string": "Mn6 O4 F8\n1.0\n3.238190 4.791089 0.000000\n-3.238190 4.791089 0.000000\n0.000000 3.258741 7.129583\nMn O F\n6 4 8\ndirect\n0.668936 0.644647 0.842339 Mn\n0.310359 0.349425 0.670901 Mn\n0.650575 0.689641 0.329099 Mn\n0.355353 0.331064 0.157661 Mn\n0.015805 0.984195 0.500000 Mn\n0.011768 0.988232 0.000000 Mn\n0.366465 0.986261 0.324007 O\n0.013739 0.633535 0.675993 O\n0.708118 0.291882 0.000000 O\n0.315469 0.684531 0.000000 O\n0.621319 0.033029 0.673422 F\n0.966971 0.378681 0.326578 F\n0.897599 0.897977 0.298851 F\n0.559966 0.568413 0.621952 F\n0.231113 0.227166 0.959970 F\n0.102023 0.102401 0.701149 F\n0.772834 0.768887 0.040030 F\n0.431587 0.440034 0.378048 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.095464750495309,
"density_atomic": 0.08136578418394465,
"volume": 221.22321047514487,
"volume_molar": 7.40131840478016,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.5555219,
"energy_per_atom": -7.530862327777778,
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"energy_uncorrected": -119.1035219,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:52.850000Z",
"spacegroup": 5
},
{
"id": "mp-1196627",
"created_at": "2022-09-04T14:42:58.500973Z",
"structure_string": "Re6 Ru2 N12 O28\n1.0\n-5.392692 -5.622300 1.388548\n-5.392692 5.622300 1.388548\n0.711229 0.000000 -16.051363\nRe Ru N O\n6 2 12 28\ndirect\n0.127807 0.489346 0.155419 Re\n0.510654 0.872193 0.344581 Re\n0.872193 0.510654 0.844581 Re\n0.489346 0.127807 0.655419 Re\n0.068899 0.931101 0.250000 Re\n0.931101 0.068899 0.750000 Re\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.046983 0.748839 0.493305 N\n0.251161 0.953017 0.006695 N\n0.953017 0.251161 0.506695 N\n0.748839 0.046983 0.993305 N\n0.212105 0.450319 0.481167 N\n0.549681 0.787895 0.018833 N\n0.787895 0.549681 0.518833 N\n0.450319 0.212105 0.981167 N\n0.903144 0.442009 0.368415 N\n0.557991 0.096856 0.131585 N\n0.096856 0.557991 0.631585 N\n0.442009 0.903144 0.868415 N\n0.013144 0.702430 0.229618 O\n0.297570 0.986856 0.270382 O\n0.986856 0.297570 0.770382 O\n0.702430 0.013144 0.729618 O\n0.734296 0.479007 0.153293 O\n0.520993 0.265704 0.346707 O\n0.265704 0.520993 0.846707 O\n0.479007 0.734296 0.653293 O\n0.862327 0.390232 0.139464 O\n0.609768 0.137673 0.360536 O\n0.137673 0.609768 0.860536 O\n0.390232 0.862327 0.639464 O\n0.133434 0.297756 0.082070 O\n0.702244 0.866566 0.417930 O\n0.866566 0.702244 0.917930 O\n0.297756 0.133434 0.582070 O\n0.208546 0.642478 0.108764 O\n0.357522 0.791454 0.391236 O\n0.791454 0.357522 0.891236 O\n0.642478 0.208546 0.608764 O\n0.274073 0.467861 0.247634 O\n0.532139 0.725927 0.252366 O\n0.725927 0.532139 0.752366 O\n0.467861 0.274073 0.747634 O\n0.967045 0.011358 0.162107 O\n0.988642 0.032955 0.337893 O\n0.032955 0.988642 0.837893 O\n0.011358 0.967045 0.662107 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Re",
"Ru",
"N",
"O"
],
"chemical_system": "N-O-Re-Ru",
"density": 3.3400420201663525,
"density_atomic": 0.049884210304953214,
"volume": 962.2283224805079,
"volume_molar": 12.072238335908938,
"formula_full": "Re6 Ru2 N12 O28",
"formula_reduced": "Re3Ru(N3O7)2",
"formula_anonymous": "AB3C6D14",
"energy": -322.65824061,
"energy_per_atom": -6.7220466793750004,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:08.035000Z",
"spacegroup": 15
},
{
"id": "mp-1100557",
"created_at": "2022-09-04T14:42:22.482075Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.096818 0.000000 0.000000\n-0.751509 6.437079 0.000000\n-1.553931 -1.462358 9.141836\nLi Mn O\n9 7 16\ndirect\n0.744904 0.935180 0.059733 Li\n0.735018 0.437797 0.581840 Li\n0.266292 0.805130 0.174597 Li\n0.252803 0.310222 0.690439 Li\n0.747197 0.689778 0.309561 Li\n0.733708 0.194870 0.825403 Li\n0.255096 0.064820 0.940267 Li\n0.264982 0.562203 0.418160 Li\n0.500000 0.500000 0.000000 Li\n0.997542 0.625559 0.885979 Mn\n0.002458 0.374441 0.114021 Mn\n0.007528 0.125761 0.370531 Mn\n0.500000 0.000000 0.500000 Mn\n0.992472 0.874239 0.629469 Mn\n0.509183 0.252629 0.235353 Mn\n0.490817 0.747371 0.764647 Mn\n0.855890 0.883785 0.847246 O\n0.887627 0.393400 0.313536 O\n0.344321 0.771772 0.967192 O\n0.363552 0.265733 0.470668 O\n0.896006 0.641238 0.076498 O\n0.862121 0.140316 0.591551 O\n0.354178 0.010915 0.720910 O\n0.368038 0.512066 0.215656 O\n0.645822 0.989085 0.279090 O\n0.631962 0.487934 0.784344 O\n0.137879 0.859684 0.408449 O\n0.103994 0.358762 0.923502 O\n0.636448 0.734267 0.529332 O\n0.655679 0.228228 0.032808 O\n0.144110 0.116215 0.152754 O\n0.112373 0.606600 0.686464 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.892233778177931,
"density_atomic": 0.10669119693803217,
"volume": 299.93102447417544,
"volume_molar": 5.644458898982779,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.04104089,
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"updated_at": "2021-11-28T01:35:43.835000Z",
"spacegroup": 2
},
{
"id": "mp-780510",
"created_at": "2022-09-04T14:42:04.672470Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n-5.400662 0.000000 0.000000\n-0.341463 -8.095912 0.000000\n2.632058 2.307321 8.595171\nLi Mn B O\n2 6 6 18\ndirect\n0.022307 0.615255 0.699750 Li\n0.977693 0.384745 0.300250 Li\n0.161961 0.365455 0.896234 Mn\n0.190164 0.969988 0.779562 Mn\n0.838039 0.634545 0.103766 Mn\n0.809836 0.030012 0.220438 Mn\n0.457487 0.710446 0.542328 Mn\n0.542513 0.289554 0.457672 Mn\n0.566356 0.482464 0.777131 B\n0.755622 0.839264 0.873938 B\n0.433644 0.517536 0.222869 B\n0.244378 0.160736 0.126062 B\n0.899586 0.783080 0.434044 B\n0.100414 0.216920 0.565956 B\n0.317650 0.494340 0.786054 O\n0.044201 0.190952 0.697554 O\n0.537609 0.860884 0.755165 O\n0.776392 0.470197 0.900977 O\n0.991138 0.818053 0.851879 O\n0.712619 0.828137 0.012942 O\n0.223608 0.529803 0.099023 O\n0.287381 0.171863 0.987058 O\n0.682350 0.505660 0.213946 O\n0.008862 0.181947 0.148121 O\n0.370114 0.506894 0.357585 O\n0.462391 0.139116 0.244835 O\n0.955799 0.809048 0.302446 O\n0.662356 0.817427 0.454178 O\n0.906476 0.262488 0.449271 O\n0.093524 0.737512 0.550729 O\n0.629886 0.493106 0.642415 O\n0.337644 0.182573 0.545822 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
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"density": 3.0769399985476693,
"density_atomic": 0.08514961334992904,
"volume": 375.80910518634397,
"volume_molar": 7.072422907255655,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.48967618,
"energy_per_atom": -8.265302380625,
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"updated_at": "2021-11-28T01:35:30.565000Z",
"spacegroup": 2
},
{
"id": "mp-1100486",
"created_at": "2022-09-04T14:45:05.294858Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.761649 5.322038 0.000000\n-5.761649 5.322038 0.000000\n0.000000 2.066871 4.852510\nLi Mn O\n9 7 16\ndirect\n0.620342 0.379658 0.500000 Li\n0.258379 0.258379 0.491522 Li\n0.873847 0.126153 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.126153 0.873847 0.500000 Li\n0.741621 0.741621 0.508478 Li\n0.379658 0.620342 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.746622 0.253378 0.000000 Mn\n0.253378 0.746622 0.000000 Mn\n0.379035 0.130028 0.004866 Mn\n0.000000 0.000000 0.000000 Mn\n0.620965 0.869972 0.995134 Mn\n0.869972 0.620965 0.995134 Mn\n0.130028 0.379035 0.004866 Mn\n0.756695 0.492541 0.773381 O\n0.360820 0.360820 0.767655 O\n0.993554 0.241536 0.780726 O\n0.613775 0.112602 0.768306 O\n0.241536 0.993554 0.780726 O\n0.861416 0.861416 0.764287 O\n0.492541 0.756695 0.773381 O\n0.112602 0.613775 0.768306 O\n0.507459 0.243305 0.226619 O\n0.138584 0.138584 0.235713 O\n0.758464 0.006446 0.219274 O\n0.386225 0.887398 0.231694 O\n0.006446 0.758464 0.219274 O\n0.639180 0.639180 0.232345 O\n0.243305 0.507459 0.226619 O\n0.887398 0.386225 0.231694 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
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"density": 3.9228265399789497,
"density_atomic": 0.10752978438169769,
"volume": 297.5919665793231,
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"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.38233346,
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"updated_at": "2021-11-28T01:36:50.485000Z",
"spacegroup": 12
},
{
"id": "mp-1100519",
"created_at": "2022-09-04T14:42:59.180624Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.106530 0.000000 0.000000\n-1.763534 7.483156 0.000000\n-1.348464 -1.787583 7.812532\nLi Mn O\n9 7 16\ndirect\n0.510650 0.756757 0.758952 Li\n0.499969 0.625327 0.370809 Li\n0.500000 0.000000 0.500000 Li\n0.504217 0.884243 0.114652 Li\n0.489350 0.243243 0.241048 Li\n0.495783 0.115757 0.885348 Li\n0.500000 0.500000 0.000000 Li\n0.500031 0.374673 0.629191 Li\n0.000000 0.000000 0.000000 Li\n0.009861 0.629602 0.878557 Mn\n0.990139 0.370398 0.121443 Mn\n0.000000 0.500000 0.500000 Mn\n0.002551 0.249552 0.755627 Mn\n0.997541 0.122551 0.367994 Mn\n0.002459 0.877449 0.632006 Mn\n0.997449 0.750448 0.244373 Mn\n0.789698 0.743299 0.020263 O\n0.765031 0.631434 0.614348 O\n0.765419 0.007070 0.738737 O\n0.770183 0.879493 0.360897 O\n0.792438 0.254560 0.518973 O\n0.754655 0.141750 0.127559 O\n0.766372 0.508034 0.243489 O\n0.769306 0.379556 0.859773 O\n0.207562 0.745440 0.481027 O\n0.230694 0.620444 0.140227 O\n0.234581 0.992930 0.261263 O\n0.245345 0.858250 0.872441 O\n0.210302 0.256701 0.979737 O\n0.229817 0.120507 0.639103 O\n0.233628 0.491966 0.756511 O\n0.234969 0.368566 0.385652 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.910369639885058,
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"volume": 298.539977570052,
"volume_molar": 5.618280523169049,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.903741,
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{
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{
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{
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"structure_string": "Li2 Fe6 O12\n1.0\n-0.000643 5.147439 -0.000514\n-4.449886 -2.573187 -0.003607\n-1.477233 2.571880 10.132179\nLi Fe O\n2 6 12\ndirect\n0.498958 0.578060 0.246744 Li\n0.832276 0.078239 0.746246 Li\n0.004391 0.833736 0.493333 Fe\n0.006326 0.668677 0.993388 Fe\n0.330355 0.500158 0.509205 Fe\n0.337463 0.334442 0.991976 Fe\n0.669256 0.168623 0.493512 Fe\n0.660420 0.999527 0.009753 Fe\n0.909130 0.956591 0.102008 O\n0.597275 0.797117 0.600181 O\n0.399562 0.838307 0.400110 O\n0.734478 0.730897 0.897923 O\n0.287415 0.646653 0.102067 O\n0.946592 0.456872 0.602186 O\n0.705249 0.532771 0.399646 O\n0.039456 0.339393 0.900272 O\n0.600478 0.298155 0.099666 O\n0.256214 0.147450 0.602154 O\n0.099882 0.232205 0.397427 O\n0.426141 0.032786 0.899699 O\n",
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}