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{
"id": "mp-754571",
"created_at": "2022-09-04T14:46:05.430270Z",
"structure_string": "Li4 Co7 O2 F14\n1.0\n6.051681 0.000000 0.000000\n-2.911185 5.349836 0.000000\n-2.897808 -1.874823 10.001476\nLi Co O F\n4 7 2 14\ndirect\n0.640646 0.348988 0.444757 Li\n0.376353 0.168790 0.056463 Li\n0.624987 0.825223 0.947340 Li\n0.374026 0.665905 0.558382 Li\n0.003908 0.488105 0.994084 Co\n0.524604 0.749691 0.250342 Co\n0.989652 0.235162 0.244109 Co\n0.996948 0.749408 0.749633 Co\n0.979762 0.990076 0.499722 Co\n0.981232 0.756526 0.251273 Co\n0.495776 0.244601 0.748108 Co\n0.769600 0.663654 0.375201 O\n0.765928 0.892585 0.142062 O\n0.243429 0.375351 0.121527 F\n0.744473 0.393246 0.639072 F\n0.238481 0.844054 0.130682 F\n0.246091 0.874379 0.629486 F\n0.759031 0.856645 0.625774 F\n0.770430 0.383880 0.121547 F\n0.233845 0.644475 0.881166 F\n0.243444 0.138326 0.375797 F\n0.762376 0.140772 0.376275 F\n0.738830 0.147056 0.878838 F\n0.233828 0.614517 0.352244 F\n0.252075 0.339420 0.617728 F\n0.255253 0.105413 0.864087 F\n0.754995 0.613754 0.874302 F\n",
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"formula_full": "Li4 Co7 O2 F14",
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{
"id": "mp-754572",
"created_at": "2022-09-04T14:48:13.812048Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n7.694702 0.000000 0.000000\n0.000000 7.694702 0.000000\n0.000000 0.000000 14.695425\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.331799 Ca\n0.000000 0.000000 0.668201 Ca\n0.500000 0.500000 0.168201 Ca\n0.500000 0.500000 0.831799 Ca\n0.205176 0.794824 0.179748 I\n0.205176 0.794824 0.820252 I\n0.182359 0.817641 0.500000 I\n0.317641 0.317641 0.000000 I\n0.294824 0.294824 0.320252 I\n0.294824 0.294824 0.679748 I\n0.705176 0.705176 0.320252 I\n0.705176 0.705176 0.679748 I\n0.682359 0.682359 0.000000 I\n0.817641 0.182359 0.500000 I\n0.794824 0.205176 0.179748 I\n0.794824 0.205176 0.820252 I\n",
"nsites": 18,
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"elements": [
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"volume": 870.0931727635942,
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"formula_full": "Ba2 Ca4 I12",
"formula_reduced": "BaCa2I6",
"formula_anonymous": "AB2C6",
"energy": -64.29164419,
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"updated_at": "2021-11-28T01:38:40.930000Z",
"spacegroup": 136
},
{
"id": "mp-754573",
"created_at": "2022-09-04T14:45:33.678818Z",
"structure_string": "Li2 Mn4 Si4 O14\n1.0\n2.591188 4.195129 0.049198\n-2.591074 4.195061 -0.049340\n0.258087 -0.000229 13.626340\nLi Mn Si O\n2 4 4 14\ndirect\n0.348844 0.284894 0.915362 Li\n0.715122 0.651081 0.415365 Li\n0.988669 0.950295 0.255249 Mn\n0.049726 0.011239 0.755240 Mn\n0.048078 0.949099 0.019054 Mn\n0.051043 0.952650 0.519171 Mn\n0.713788 0.638448 0.854963 Si\n0.361500 0.286199 0.354961 Si\n0.712286 0.600179 0.642120 Si\n0.399702 0.287753 0.142131 Si\n0.201370 0.658249 0.150919 O\n0.341775 0.798474 0.650919 O\n0.104421 0.646571 0.358944 O\n0.353411 0.895537 0.858936 O\n0.321820 0.144070 0.244493 O\n0.855941 0.678058 0.744498 O\n0.856112 0.661378 0.544181 O\n0.338515 0.143893 0.044177 O\n0.937233 0.667878 0.933347 O\n0.332150 0.062691 0.433332 O\n0.803909 0.234987 0.647251 O\n0.764861 0.196165 0.147260 O\n0.738506 0.291944 0.852082 O\n0.707978 0.261509 0.352080 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Li2 Mn4 Si4 O14",
"formula_reduced": "LiMn2Si2O7",
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"updated_at": "2021-11-28T01:37:05.305000Z",
"spacegroup": 9
},
{
"id": "mp-754574",
"created_at": "2022-09-04T14:47:23.982691Z",
"structure_string": "Mn10 O15 F5\n1.0\n3.166349 -3.328737 0.000000\n3.166349 3.328737 0.000000\n0.000000 0.000000 15.168949\nMn O F\n10 15 5\ndirect\n0.985176 0.014824 0.200956 Mn\n0.000691 0.999309 0.400273 Mn\n0.000691 0.999309 0.599727 Mn\n0.980015 0.019985 0.000000 Mn\n0.985176 0.014824 0.799044 Mn\n0.512495 0.487505 0.100206 Mn\n0.476327 0.523673 0.500000 Mn\n0.519122 0.480878 0.300492 Mn\n0.519122 0.480878 0.699508 Mn\n0.512495 0.487505 0.899794 Mn\n0.808531 0.191469 0.699248 O\n0.808531 0.191469 0.300752 O\n0.803144 0.196856 0.099793 O\n0.803144 0.196856 0.900207 O\n0.304365 0.313278 0.599980 O\n0.304365 0.313278 0.400020 O\n0.312530 0.298987 0.200670 O\n0.307265 0.305343 0.000000 O\n0.312530 0.298987 0.799330 O\n0.686722 0.695635 0.599980 O\n0.686722 0.695635 0.400020 O\n0.701013 0.687470 0.200670 O\n0.694657 0.692735 0.000000 O\n0.701013 0.687470 0.799330 O\n0.187952 0.812048 0.500000 O\n0.777973 0.222027 0.500000 F\n0.211142 0.788858 0.295345 F\n0.192973 0.807027 0.100474 F\n0.211142 0.788858 0.704655 F\n0.192973 0.807027 0.899526 F\n",
"nsites": 30,
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"elements": [
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"volume": 319.7597178202667,
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"formula_full": "Mn10 O15 F5",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -236.54403294,
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},
{
"id": "mp-754575",
"created_at": "2022-09-04T14:47:27.657884Z",
"structure_string": "Li17 Cr2 O12\n1.0\n5.477051 0.000000 0.000000\n-0.031044 5.932298 0.000000\n-0.004166 -0.935145 8.024522\nLi Cr O\n17 2 12\ndirect\n0.994243 0.320854 0.841432 Li\n0.864722 0.729604 0.377923 Li\n0.823078 0.421852 0.079087 Li\n0.797608 0.043429 0.698668 Li\n0.670485 0.085346 0.428731 Li\n0.654440 0.458962 0.789672 Li\n0.646338 0.776741 0.128919 Li\n0.486906 0.174679 0.157048 Li\n0.514361 0.830871 0.851081 Li\n0.373853 0.217536 0.875343 Li\n0.328676 0.914319 0.570124 Li\n0.309007 0.558560 0.204442 Li\n0.196551 0.938246 0.292802 Li\n0.188357 0.606808 0.943430 Li\n0.145082 0.263116 0.601818 Li\n0.999524 0.316987 0.336654 Li\n0.007595 0.672531 0.662202 Li\n0.497325 0.500997 0.495827 Cr\n0.002171 0.995602 0.003525 Cr\n0.861733 0.998472 0.239271 O\n0.843562 0.677104 0.927519 O\n0.801103 0.337529 0.581428 O\n0.701115 0.167891 0.921231 O\n0.651183 0.793662 0.572491 O\n0.643003 0.503238 0.274985 O\n0.348139 0.198335 0.421411 O\n0.330645 0.495207 0.729439 O\n0.321719 0.849580 0.075744 O\n0.198459 0.656775 0.425454 O\n0.158719 0.318048 0.061440 O\n0.137826 0.015964 0.760552 O\n",
"nsites": 31,
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"elements": [
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"density": 2.6365841673146413,
"density_atomic": 0.1188975150093337,
"volume": 260.7287460765386,
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"formula_full": "Li17 Cr2 O12",
"formula_reduced": "Li17Cr2O12",
"formula_anonymous": "A2B12C17",
"energy": -175.49147628999998,
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{
"id": "mp-754576",
"created_at": "2022-09-04T14:42:16.190659Z",
"structure_string": "Li4 Mg1 Co3 O8\n1.0\n5.017322 -2.855597 0.000000\n5.017322 2.855597 0.000000\n3.392066 0.000000 4.671385\nLi Mg Co O\n4 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.261081 0.261081 0.261081 O\n0.275419 0.751505 0.751505 O\n0.751505 0.275419 0.751505 O\n0.751505 0.751505 0.275419 O\n0.248495 0.248495 0.724581 O\n0.248495 0.724581 0.248495 O\n0.724581 0.248495 0.248495 O\n0.738919 0.738919 0.738919 O\n",
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"formula_full": "Li4 Mg1 Co3 O8",
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},
{
"id": "mp-754577",
"created_at": "2022-09-04T14:41:16.209858Z",
"structure_string": "Li3 Nb1 V4 O8\n1.0\n3.073839 5.241858 0.000000\n-3.073839 5.241858 0.000000\n0.000000 3.490480 5.006982\nLi Nb V O\n3 1 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.261808 0.261808 0.235281 O\n0.741364 0.257538 0.242464 O\n0.257538 0.741364 0.242464 O\n0.738192 0.738192 0.764719 O\n0.749747 0.749747 0.244440 O\n0.258636 0.742462 0.757536 O\n0.742462 0.258636 0.757536 O\n0.250253 0.250253 0.755560 O\n",
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{
"id": "mp-754578",
"created_at": "2022-09-04T14:47:29.293080Z",
"structure_string": "Tm4 Ga4 O12\n1.0\n5.240913 0.000000 0.000000\n0.000000 5.570660 0.000000\n0.000000 0.000000 7.599725\nTm Ga O\n4 4 12\ndirect\n0.021822 0.071377 0.750000 Tm\n0.478178 0.571377 0.750000 Tm\n0.521822 0.428623 0.250000 Tm\n0.978178 0.928623 0.250000 Tm\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.120809 0.545611 0.250000 O\n0.191597 0.805658 0.561522 O\n0.191597 0.805658 0.938478 O\n0.308403 0.305658 0.938478 O\n0.308403 0.305658 0.561522 O\n0.379191 0.045611 0.250000 O\n0.620809 0.954389 0.750000 O\n0.691597 0.694342 0.061522 O\n0.691597 0.694342 0.438478 O\n0.808403 0.194342 0.438478 O\n0.808403 0.194342 0.061522 O\n0.879191 0.454389 0.750000 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Tm4 Ga4 O12",
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"spacegroup": 62
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{
"id": "mp-754579",
"created_at": "2022-09-04T14:43:43.743443Z",
"structure_string": "Li4 Fe2 F8\n1.0\n3.145830 0.000000 0.000000\n0.000000 5.047374 0.000000\n0.000000 0.000000 9.863465\nLi Fe F\n4 2 8\ndirect\n0.500000 0.028191 0.705217 Li\n0.500000 0.471809 0.205217 Li\n0.500000 0.528191 0.794783 Li\n0.500000 0.971809 0.294783 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.257490 0.158393 F\n0.500000 0.299138 0.394142 F\n0.500000 0.200862 0.894142 F\n0.000000 0.242510 0.658393 F\n0.000000 0.757490 0.341607 F\n0.500000 0.799138 0.105858 F\n0.500000 0.700862 0.605858 F\n0.000000 0.742510 0.841607 F\n",
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{
"id": "mp-754580",
"created_at": "2022-09-04T14:40:11.332059Z",
"structure_string": "Li5 Mn1 O5\n1.0\n2.062702 4.625532 0.000000\n-2.062702 4.625532 0.000000\n0.000000 1.734506 5.386204\nLi Mn O\n5 1 5\ndirect\n0.679097 0.695037 0.139848 Li\n0.689613 0.712893 0.663850 Li\n0.287107 0.310387 0.336150 Li\n0.304963 0.320903 0.860152 Li\n0.007338 0.992662 0.500000 Li\n0.933610 0.066390 0.000000 Mn\n0.152291 0.126278 0.161159 O\n0.516482 0.483518 0.000000 O\n0.140514 0.172038 0.686172 O\n0.827962 0.859486 0.313828 O\n0.873722 0.847709 0.838841 O\n",
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"formula_full": "Li5 Mn1 O5",
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"updated_at": "2021-11-28T01:34:56.032000Z",
"spacegroup": 5
},
{
"id": "mp-754581",
"created_at": "2022-09-04T14:48:12.776036Z",
"structure_string": "Li4 Fe4 F12\n1.0\n3.031441 0.000000 0.000000\n0.000000 7.838957 0.000000\n0.000000 0.000000 9.990446\nLi Fe F\n4 4 12\ndirect\n0.750000 0.502698 0.814001 Li\n0.250000 0.997302 0.314001 Li\n0.750000 0.002698 0.685999 Li\n0.250000 0.497302 0.185999 Li\n0.250000 0.690590 0.513502 Fe\n0.750000 0.809410 0.013502 Fe\n0.250000 0.190590 0.986498 Fe\n0.750000 0.309410 0.486498 Fe\n0.250000 0.473632 0.388989 F\n0.250000 0.675419 0.912483 F\n0.750000 0.649544 0.164247 F\n0.250000 0.850456 0.664247 F\n0.750000 0.824581 0.412483 F\n0.750000 0.026368 0.888989 F\n0.250000 0.973632 0.111011 F\n0.250000 0.175419 0.587517 F\n0.750000 0.149544 0.335753 F\n0.250000 0.350456 0.835753 F\n0.750000 0.324581 0.087517 F\n0.750000 0.526368 0.611011 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.3512397930616236,
"density_atomic": 0.08424375504596972,
"volume": 237.40632156159822,
"volume_molar": 7.148471428788837,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:38:40.146000Z",
"spacegroup": 62
},
{
"id": "mp-754582",
"created_at": "2022-09-04T14:45:54.788850Z",
"structure_string": "Li10 Nb4 Fe6 O20\n1.0\n5.330266 0.230716 0.080152\n-2.792210 2.260846 7.128528\n2.112676 -10.301809 0.450493\nLi Nb Fe O\n10 4 6 20\ndirect\n0.500107 0.500335 0.499952 Li\n0.499602 0.499687 0.000000 Li\n0.228020 0.398638 0.242418 Li\n0.227491 0.398832 0.742664 Li\n0.772677 0.601274 0.757336 Li\n0.772023 0.601321 0.257612 Li\n0.397313 0.796417 0.746583 Li\n0.397081 0.796657 0.246856 Li\n0.602835 0.203289 0.253107 Li\n0.602533 0.203573 0.753455 Li\n0.105568 0.687888 0.490496 Nb\n0.105975 0.688946 0.990963 Nb\n0.893759 0.311078 0.509139 Nb\n0.894232 0.311887 0.009426 Nb\n0.000159 0.000023 0.250095 Fe\n0.693981 0.895831 0.501250 Fe\n0.306175 0.104211 0.998725 Fe\n0.000164 0.000035 0.749960 Fe\n0.693131 0.894142 0.000987 Fe\n0.306859 0.105779 0.499015 Fe\n0.049257 0.839416 0.877934 O\n0.050470 0.839977 0.378325 O\n0.949433 0.159678 0.121508 O\n0.950801 0.160632 0.622065 O\n0.335225 0.938977 0.616347 O\n0.336369 0.940010 0.116966 O\n0.663740 0.060069 0.383061 O\n0.664742 0.060987 0.883406 O\n0.156417 0.545823 0.618608 O\n0.157092 0.545894 0.118752 O\n0.842958 0.453877 0.381118 O\n0.843461 0.454225 0.881435 O\n0.217939 0.244903 0.381451 O\n0.218012 0.245084 0.881433 O\n0.782054 0.754993 0.618530 O\n0.782308 0.755264 0.118808 O\n0.422061 0.647125 0.378931 O\n0.422153 0.648022 0.879023 O\n0.577897 0.352378 0.621174 O\n0.577926 0.352820 0.121089 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
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"density_atomic": 0.09936561277954403,
"volume": 402.55374954256433,
"volume_molar": 6.06058835802777,
"formula_full": "Li10 Nb4 Fe6 O20",
"formula_reduced": "Li5Nb2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -300.88234932,
"energy_per_atom": -7.522058733,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -273.60634932,
"band_gap": 0.2818999999999994,
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"updated_at": "2021-11-28T01:37:15.249000Z",
"spacegroup": 2
}
]
}