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{
"id": "mp-753057",
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"structure_string": "Fe8 O10 F6\n1.0\n3.206656 -3.526441 0.000000\n3.206656 3.526441 0.000000\n0.000000 0.000000 12.097772\nFe O F\n8 10 6\ndirect\n0.991300 0.008700 0.128369 Fe\n0.991300 0.008700 0.371631 Fe\n0.008700 0.991300 0.628369 Fe\n0.008700 0.991300 0.871631 Fe\n0.531977 0.468023 0.250000 Fe\n0.468023 0.531977 0.750000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.185706 0.814294 0.750000 O\n0.310039 0.301400 0.118901 O\n0.310039 0.301400 0.381099 O\n0.301400 0.310039 0.618901 O\n0.301400 0.310039 0.881099 O\n0.698600 0.689961 0.118901 O\n0.698600 0.689961 0.381099 O\n0.689961 0.698600 0.618901 O\n0.689961 0.698600 0.881099 O\n0.814294 0.185706 0.250000 O\n0.195789 0.804211 0.250000 F\n0.190515 0.809485 0.498403 F\n0.190515 0.809485 0.001597 F\n0.809485 0.190515 0.501597 F\n0.804211 0.195789 0.750000 F\n0.809485 0.190515 0.998403 F\n",
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{
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"structure_string": "Li5 Ti1 V3 O8\n1.0\n2.099841 6.247797 0.000000\n-2.099841 6.247797 0.000000\n0.000000 2.098586 6.414576\nLi Ti V O\n5 1 3 8\ndirect\n0.938477 0.938477 0.366200 Li\n0.808668 0.808668 0.993884 Li\n0.172854 0.172854 0.998274 Li\n0.498065 0.498065 0.989742 Li\n0.052688 0.052688 0.630970 Li\n0.279236 0.279236 0.310987 Ti\n0.383463 0.383463 0.679224 V\n0.712599 0.712599 0.673005 V\n0.604158 0.604158 0.318049 V\n0.882721 0.882721 0.679805 O\n0.430668 0.430668 0.340957 O\n0.776625 0.776625 0.324922 O\n0.334835 0.334835 0.014120 O\n0.221573 0.221573 0.647425 O\n0.546373 0.546373 0.659828 O\n0.649522 0.649522 0.992750 O\n0.117647 0.117647 0.319415 O\n",
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"elements": [
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"formula_full": "Li5 Ti1 V3 O8",
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{
"id": "mp-753059",
"created_at": "2022-09-04T14:45:19.751760Z",
"structure_string": "Ti2 O2 F2\n1.0\n3.054832 0.000000 0.000000\n0.000000 4.035323 0.000000\n0.000000 0.000000 6.506024\nTi O F\n2 2 2\ndirect\n0.500000 0.000000 0.612018 Ti\n0.000000 0.500000 0.387982 Ti\n0.000000 0.000000 0.398106 O\n0.500000 0.500000 0.601894 O\n0.000000 0.000000 0.813312 F\n0.500000 0.500000 0.186688 F\n",
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"spacegroup": 59
},
{
"id": "mp-753060",
"created_at": "2022-09-04T14:44:49.925279Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n2.653479 5.214806 0.000000\n-2.653479 5.214806 0.000000\n0.000000 2.764857 6.653622\nLi V O F\n2 4 4 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.377292 0.390870 0.205639 V\n0.390870 0.377292 0.705639 V\n0.609130 0.622708 0.294361 V\n0.622708 0.609130 0.794361 V\n0.276825 0.563808 0.439279 O\n0.563808 0.276825 0.939279 O\n0.436192 0.723175 0.060721 O\n0.723175 0.436192 0.560721 O\n0.956389 0.651844 0.160917 F\n0.348156 0.043611 0.339083 F\n0.651844 0.956389 0.660917 F\n0.043611 0.348156 0.839083 F\n0.800803 0.199197 0.250000 F\n0.199197 0.800803 0.750000 F\n",
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{
"id": "mp-753061",
"created_at": "2022-09-04T14:43:10.847436Z",
"structure_string": "Ti2 Co6 O16\n1.0\n1.629749 -5.518649 -0.000018\n1.626522 -2.519650 -4.909044\n9.116388 2.691240 5.017147\nTi Co O\n2 6 16\ndirect\n0.000009 0.999992 0.999996 Ti\n0.499991 0.999983 0.499989 Ti\n0.000021 0.999968 0.500012 Co\n0.500004 0.500009 0.999998 Co\n0.000010 0.500013 0.500006 Co\n0.999989 0.500007 0.999999 Co\n0.499975 0.500019 0.500006 Co\n0.500007 0.999985 0.000002 Co\n0.635736 0.728609 0.092834 O\n0.135610 0.728615 0.592865 O\n0.864386 0.271390 0.407127 O\n0.364266 0.271390 0.907153 O\n0.141687 0.235234 0.093434 O\n0.642252 0.235065 0.592900 O\n0.142487 0.714918 0.092894 O\n0.642526 0.714944 0.592928 O\n0.622633 0.235053 0.092871 O\n0.123016 0.235250 0.593466 O\n0.876975 0.764759 0.406541 O\n0.377365 0.764951 0.907126 O\n0.357476 0.285053 0.407081 O\n0.857517 0.285078 0.907101 O\n0.357745 0.764946 0.407110 O\n0.858315 0.764769 0.906562 O\n",
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},
{
"id": "mp-753062",
"created_at": "2022-09-04T14:40:18.651454Z",
"structure_string": "Li10 Ni2 O2 F10\n1.0\n3.176903 0.000897 0.000750\n0.001544 5.490381 -0.002231\n0.003360 -0.004651 15.238864\nLi Ni O F\n10 2 2 10\ndirect\n0.000249 0.333125 0.338362 Li\n0.500258 0.833096 0.338338 Li\n0.000110 0.333296 0.661969 Li\n0.500105 0.833002 0.662054 Li\n0.500043 0.166660 0.500155 Li\n0.000043 0.666697 0.500141 Li\n0.500436 0.165942 0.176808 Li\n0.000451 0.665873 0.176721 Li\n0.499822 0.166755 0.824668 Li\n0.999726 0.666784 0.825127 Li\n0.498828 0.836125 0.991454 Ni\n0.999372 0.335485 0.991332 Ni\n0.499478 0.167906 0.955481 O\n0.999002 0.667473 0.955874 O\n0.000159 0.332908 0.462398 F\n0.500160 0.832915 0.462378 F\n0.999900 0.333184 0.786284 F\n0.499861 0.832726 0.786405 F\n0.000489 0.332290 0.139996 F\n0.500501 0.832459 0.140099 F\n0.500166 0.166482 0.300812 F\n0.000192 0.666394 0.300758 F\n0.500022 0.166469 0.624267 F\n0.000024 0.666554 0.624185 F\n",
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"formula_full": "Li10 Ni2 O2 F10",
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"spacegroup": 156
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{
"id": "mp-753063",
"created_at": "2022-09-04T14:45:00.362227Z",
"structure_string": "Li6 Cu2 F12\n1.0\n4.162744 -4.254076 0.000000\n4.162744 4.254076 0.000000\n-0.184668 0.000000 5.949076\nLi Cu F\n6 2 12\ndirect\n0.249019 0.068203 0.558243 Li\n0.558243 0.249019 0.068203 Li\n0.931797 0.441757 0.750981 Li\n0.068203 0.558243 0.249019 Li\n0.441757 0.750981 0.931797 Li\n0.750981 0.931797 0.441757 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.925122 0.072628 0.694927 F\n0.305073 0.074878 0.927372 F\n0.546705 0.194833 0.404366 F\n0.927372 0.305073 0.074878 F\n0.194833 0.404366 0.546705 F\n0.595634 0.453295 0.805167 F\n0.404366 0.546705 0.194833 F\n0.805167 0.595634 0.453295 F\n0.072628 0.694927 0.925122 F\n0.453295 0.805167 0.595634 F\n0.694927 0.925122 0.072628 F\n0.074878 0.927372 0.305073 F\n",
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},
{
"id": "mp-753064",
"created_at": "2022-09-04T14:41:17.616873Z",
"structure_string": "Li4 Ti4 Fe2 O12\n1.0\n5.220737 -0.023288 0.000569\n-2.643750 4.501887 -0.000620\n0.001146 -0.000781 10.410420\nLi Ti Fe O\n4 4 2 12\ndirect\n0.174334 0.674302 0.750012 Li\n0.325545 0.825568 0.250012 Li\n0.674442 0.174413 0.749987 Li\n0.825653 0.325687 0.249987 Li\n0.160247 0.839875 0.500114 Ti\n0.339938 0.660299 0.999911 Ti\n0.660081 0.339707 0.000094 Ti\n0.839739 0.160134 0.499875 Ti\n0.000027 0.000018 0.000000 Fe\n0.500002 0.500016 0.500001 Fe\n0.002199 0.633933 0.107287 O\n0.997805 0.366058 0.892712 O\n0.133824 0.502204 0.392676 O\n0.497631 0.866252 0.607352 O\n0.142864 0.142998 0.599801 O\n0.356999 0.357173 0.099803 O\n0.643013 0.642831 0.900203 O\n0.366348 0.997613 0.892614 O\n0.857135 0.857002 0.400198 O\n0.502357 0.133740 0.392651 O\n0.866168 0.497794 0.607322 O\n0.633650 0.002380 0.107387 O\n",
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"formula_full": "Li4 Ti4 Fe2 O12",
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{
"id": "mp-753065",
"created_at": "2022-09-04T14:46:57.856195Z",
"structure_string": "Li4 Mn3 V3 W2 O16\n1.0\n3.052400 5.271680 0.000000\n-3.052400 5.271680 0.000000\n0.000000 0.220157 9.843355\nLi Mn V W O\n4 3 3 2 16\ndirect\n0.340225 0.340225 0.909500 Li\n0.993238 0.993238 0.987132 Li\n0.994266 0.994266 0.487740 Li\n0.671535 0.671535 0.405116 Li\n0.168474 0.168474 0.210904 Mn\n0.338129 0.829476 0.708594 Mn\n0.829476 0.338129 0.708594 Mn\n0.163761 0.657058 0.216052 V\n0.657058 0.163761 0.216052 V\n0.825420 0.825420 0.723676 V\n0.334000 0.334000 0.486531 W\n0.663104 0.663104 0.988975 W\n0.168494 0.644804 0.588847 O\n0.479672 0.479672 0.350408 O\n0.344227 0.344227 0.110092 O\n0.992345 0.992345 0.301524 O\n0.985532 0.985532 0.797982 O\n0.644804 0.168494 0.588847 O\n0.044614 0.489490 0.351730 O\n0.489490 0.044614 0.351730 O\n0.821408 0.821408 0.094275 O\n0.171317 0.171317 0.577057 O\n0.538973 0.960629 0.854467 O\n0.960629 0.538973 0.854467 O\n0.688465 0.688465 0.610326 O\n0.344475 0.819101 0.084892 O\n0.526597 0.526597 0.857421 O\n0.819101 0.344475 0.084892 O\n",
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"volume_molar": 6.813284119473269,
"formula_full": "Li4 Mn3 V3 W2 O16",
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"spacegroup": 8
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{
"id": "mp-753066",
"created_at": "2022-09-04T14:44:12.309227Z",
"structure_string": "Ti8 Co4 O20\n1.0\n1.875638 4.908439 0.000002\n-5.627005 4.908468 0.000006\n-0.000006 0.000006 10.206910\nTi Co O\n8 4 20\ndirect\n0.200456 0.066823 0.567799 Ti\n0.700461 0.566825 0.567804 Ti\n0.200455 0.066823 0.932202 Ti\n0.700460 0.566825 0.932195 Ti\n0.799538 0.933176 0.067806 Ti\n0.299544 0.433177 0.067799 Ti\n0.799537 0.933175 0.432195 Ti\n0.299544 0.433176 0.432202 Ti\n0.785450 0.595144 0.250000 Co\n0.714552 0.904855 0.750000 Co\n0.285432 0.095160 0.250000 Co\n0.214566 0.404842 0.750000 Co\n0.321679 0.107239 0.749999 O\n0.821702 0.607240 0.750001 O\n0.678296 0.892758 0.249999 O\n0.178326 0.392762 0.250000 O\n0.069206 0.023071 0.111896 O\n0.569214 0.523059 0.111894 O\n0.069206 0.023073 0.388104 O\n0.569213 0.523060 0.388106 O\n0.930787 0.976941 0.888107 O\n0.430795 0.476930 0.888105 O\n0.930790 0.976941 0.611893 O\n0.430794 0.476929 0.611895 O\n0.470783 0.156918 0.060618 O\n0.970784 0.656923 0.060614 O\n0.470782 0.156918 0.439382 O\n0.970783 0.656922 0.439385 O\n0.529217 0.843077 0.560615 O\n0.029216 0.343083 0.560618 O\n0.529216 0.843077 0.939385 O\n0.029217 0.343083 0.939382 O\n",
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"elements": [
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},
{
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"created_at": "2022-09-04T14:39:40.259872Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.821588 0.000000 0.000000\n-0.015632 6.151742 0.000000\n-0.119060 -0.018348 9.662460\nFe O F\n8 6 10\ndirect\n0.008372 0.000268 0.005725 Fe\n0.959350 0.499884 0.983307 Fe\n0.008077 0.999608 0.502995 Fe\n0.985363 0.499503 0.490026 Fe\n0.459746 0.751315 0.762604 Fe\n0.495981 0.247392 0.744174 Fe\n0.528190 0.751025 0.267402 Fe\n0.559513 0.250102 0.248933 Fe\n0.821602 0.246428 0.087246 O\n0.666590 0.496586 0.843559 O\n0.706767 0.999321 0.341955 O\n0.699361 0.501679 0.339477 O\n0.314539 0.002474 0.664861 O\n0.171490 0.752400 0.909944 O\n0.786137 0.747012 0.609616 F\n0.802197 0.253316 0.607323 F\n0.793431 0.752538 0.096849 F\n0.693115 0.000759 0.856216 F\n0.292125 0.497858 0.650245 F\n0.313030 0.997919 0.150125 F\n0.310354 0.503883 0.148698 F\n0.222139 0.250854 0.393832 F\n0.193996 0.249337 0.898619 F\n0.208534 0.748540 0.396267 F\n",
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{
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"structure_string": "Li2 Fe4 O2 F10\n1.0\n8.603537 2.831052 0.000000\n-8.603537 2.831052 0.000000\n0.000000 2.830931 4.635751\nLi Fe O F\n2 4 2 10\ndirect\n0.455495 0.544505 0.500000 Li\n0.222538 0.777462 0.000000 Li\n0.962732 0.037268 0.500000 Fe\n0.622315 0.377685 0.500000 Fe\n0.288761 0.711239 0.500000 Fe\n0.041547 0.958453 0.000000 Fe\n0.265046 0.188571 0.569624 O\n0.811429 0.734954 0.430376 O\n0.448994 0.035145 0.530577 F\n0.395869 0.141843 0.935538 F\n0.184586 0.256555 0.064815 F\n0.858157 0.604131 0.064462 F\n0.091480 0.512924 0.899434 F\n0.137697 0.377221 0.497376 F\n0.964855 0.551006 0.469423 F\n0.622779 0.862303 0.502624 F\n0.487076 0.908520 0.100566 F\n0.743445 0.815414 0.935185 F\n",
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"formula_full": "Li2 Fe4 O2 F10",
"formula_reduced": "LiFe2OF5",
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}