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{
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{
"id": "mp-1216808",
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"structure_string": "Ti4 Nb4 Cr4 O24\n1.0\n4.704362 0.000068 -0.000033\n0.000135 9.408115 0.000007\n-0.000063 0.000006 9.086352\nTi Nb Cr O\n4 4 4 24\ndirect\n0.499985 0.250011 0.498171 Ti\n0.499982 0.750008 0.498169 Ti\n0.999981 0.999992 0.998156 Ti\n0.999974 0.499987 0.998155 Ti\n0.499994 0.250005 0.834304 Nb\n0.499985 0.750012 0.834307 Nb\n0.999992 0.999994 0.334287 Nb\n0.999989 0.499987 0.334288 Nb\n0.500003 0.749995 0.167211 Cr\n0.000009 0.500010 0.667216 Cr\n0.499982 0.249987 0.167216 Cr\n0.999995 0.000010 0.667204 Cr\n0.194252 0.402648 0.164905 O\n0.194256 0.902650 0.164905 O\n0.805750 0.097353 0.164900 O\n0.805746 0.597352 0.164900 O\n0.305800 0.152910 0.664841 O\n0.305798 0.652913 0.664843 O\n0.694205 0.347086 0.664846 O\n0.694201 0.847087 0.664847 O\n0.200358 0.400268 0.498108 O\n0.200362 0.900268 0.498106 O\n0.799656 0.099722 0.498109 O\n0.799657 0.599723 0.498110 O\n0.300479 0.150239 0.998137 O\n0.300483 0.650240 0.998138 O\n0.699539 0.349771 0.998135 O\n0.699538 0.849772 0.998136 O\n0.193613 0.403120 0.837227 O\n0.193614 0.903122 0.837226 O\n0.806401 0.096870 0.837228 O\n0.806398 0.596871 0.837229 O\n0.306118 0.153196 0.337112 O\n0.306125 0.653197 0.337111 O\n0.693890 0.346811 0.337108 O\n0.693892 0.846813 0.337109 O\n",
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{
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"structure_string": "Li3 Fe2 O3 F3\n1.0\n13.676185 -1.612362 0.000000\n13.676185 1.612362 0.000000\n13.486095 0.000000 2.786215\nLi Fe O F\n3 2 3 3\ndirect\n0.856312 0.856312 0.856312 Li\n0.733625 0.733625 0.733625 Li\n0.128506 0.128506 0.128506 Li\n0.997372 0.997372 0.997372 Fe\n0.256261 0.256261 0.256261 Fe\n0.915197 0.915197 0.915197 O\n0.684812 0.684812 0.684812 O\n0.303138 0.303138 0.303138 O\n0.809546 0.809546 0.809546 F\n0.201650 0.201650 0.201650 F\n0.081408 0.081408 0.081408 F\n",
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"volume": 122.87743659949041,
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"formula_full": "Li3 Fe2 O3 F3",
"formula_reduced": "Li3Fe2(OF)3",
"formula_anonymous": "A2B3C3D3",
"energy": -69.75864796,
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},
{
"id": "mp-1228540",
"created_at": "2022-09-04T14:40:04.610129Z",
"structure_string": "Al2 V1 Ni9\n1.0\n3.553306 0.000000 0.000000\n0.000000 3.553306 0.000000\n0.000000 0.000000 10.616760\nAl V Ni\n2 1 9\ndirect\n0.000000 0.000000 0.336036 Al\n0.000000 0.000000 0.663964 Al\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.333198 Ni\n0.500000 0.500000 0.666802 Ni\n0.500000 0.000000 0.163307 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.836693 Ni\n0.000000 0.500000 0.163307 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.836693 Ni\n",
"nsites": 12,
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"elements": [
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"V",
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"formula_full": "Al2 V1 Ni9",
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"spacegroup": 123
},
{
"id": "mp-1221068",
"created_at": "2022-09-04T14:41:09.713501Z",
"structure_string": "Na2 Er2 Ti4 O12\n1.0\n5.310395 0.000000 0.000000\n0.000000 5.527331 0.000000\n0.000000 0.000000 7.611374\nNa Er Ti O\n2 2 4 12\ndirect\n0.493832 0.713873 0.500000 Na\n0.993832 0.286127 0.000000 Na\n0.018741 0.178509 0.500000 Er\n0.518741 0.821491 0.000000 Er\n0.512158 0.263883 0.752810 Ti\n0.012158 0.736117 0.252810 Ti\n0.512158 0.263883 0.247190 Ti\n0.012158 0.736117 0.747190 Ti\n0.189126 0.444150 0.695466 O\n0.278436 0.964267 0.292388 O\n0.778436 0.035733 0.207612 O\n0.689126 0.555850 0.804534 O\n0.778436 0.035733 0.792388 O\n0.689126 0.555850 0.195466 O\n0.189126 0.444150 0.304534 O\n0.278436 0.964267 0.707612 O\n0.921139 0.777580 0.500000 O\n0.606848 0.275237 0.500000 O\n0.106848 0.724763 0.000000 O\n0.421139 0.222420 0.000000 O\n",
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"elements": [
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],
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"density_atomic": 0.089520940120272,
"volume": 223.41141606790393,
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"formula_full": "Na2 Er2 Ti4 O12",
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"updated_at": "2021-11-28T01:35:21.287000Z",
"spacegroup": 31
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{
"id": "mp-757351",
"created_at": "2022-09-04T14:46:25.472779Z",
"structure_string": "Li16 Fe8 P16 O64\n1.0\n9.150787 0.000000 0.000000\n0.000000 9.238510 0.000000\n0.000000 0.000000 13.741938\nLi Fe P O\n16 8 16 64\ndirect\n0.783490 0.960401 0.373167 Li\n0.716510 0.960401 0.873167 Li\n0.045605 0.774050 0.374164 Li\n0.454395 0.774050 0.874164 Li\n0.954395 0.725950 0.874164 Li\n0.545605 0.725950 0.374164 Li\n0.283490 0.539599 0.373167 Li\n0.216510 0.539599 0.873167 Li\n0.783490 0.460401 0.126833 Li\n0.716510 0.460401 0.626833 Li\n0.454395 0.274050 0.625836 Li\n0.045605 0.274050 0.125836 Li\n0.954395 0.225950 0.625836 Li\n0.545605 0.225950 0.125836 Li\n0.216510 0.039599 0.626833 Li\n0.283490 0.039599 0.126833 Li\n0.895159 0.859819 0.125312 Fe\n0.604841 0.859819 0.625312 Fe\n0.395159 0.640181 0.125312 Fe\n0.104841 0.640181 0.625312 Fe\n0.895159 0.359819 0.374688 Fe\n0.604841 0.359819 0.874688 Fe\n0.395159 0.140181 0.374688 Fe\n0.104841 0.140181 0.874688 Fe\n0.933399 0.925888 0.722632 P\n0.566601 0.925888 0.222632 P\n0.313317 0.838819 0.490336 P\n0.186683 0.838819 0.990336 P\n0.813317 0.661181 0.490336 P\n0.686683 0.661181 0.990336 P\n0.433399 0.574112 0.722632 P\n0.066601 0.574112 0.222632 P\n0.566601 0.425888 0.277368 P\n0.933399 0.425888 0.777368 P\n0.313317 0.338819 0.009664 P\n0.186683 0.338819 0.509664 P\n0.813317 0.161181 0.009664 P\n0.686683 0.161181 0.509664 P\n0.433399 0.074112 0.777368 P\n0.066601 0.074112 0.277368 P\n0.300506 0.005478 0.474476 O\n0.199494 0.005478 0.974476 O\n0.999333 0.977073 0.354485 O\n0.500667 0.977073 0.854485 O\n0.533540 0.979512 0.329058 O\n0.966460 0.979512 0.829058 O\n0.762717 0.921417 0.719846 O\n0.737283 0.921417 0.219846 O\n0.275834 0.811864 0.084754 O\n0.224166 0.811864 0.584754 O\n0.475973 0.798051 0.510543 O\n0.024027 0.798051 0.010543 O\n0.995441 0.768834 0.720099 O\n0.504559 0.768834 0.220099 O\n0.260877 0.753235 0.402423 O\n0.239123 0.753235 0.902423 O\n0.760877 0.746765 0.402423 O\n0.739123 0.746765 0.902423 O\n0.004559 0.731166 0.220099 O\n0.495441 0.731166 0.720099 O\n0.975973 0.701949 0.510543 O\n0.524027 0.701949 0.010543 O\n0.775834 0.688136 0.084754 O\n0.724166 0.688136 0.584754 O\n0.262717 0.578583 0.719846 O\n0.237283 0.578583 0.219846 O\n0.466460 0.520488 0.829058 O\n0.033540 0.520488 0.329058 O\n0.499333 0.522927 0.354485 O\n0.000667 0.522927 0.854485 O\n0.800506 0.494522 0.474476 O\n0.699494 0.494522 0.974476 O\n0.300506 0.505478 0.025524 O\n0.199494 0.505478 0.525524 O\n0.500667 0.477073 0.645515 O\n0.999333 0.477073 0.145515 O\n0.533540 0.479512 0.170942 O\n0.966460 0.479512 0.670942 O\n0.762717 0.421417 0.780154 O\n0.737283 0.421417 0.280154 O\n0.275834 0.311864 0.415246 O\n0.224166 0.311864 0.915246 O\n0.475973 0.298051 0.989457 O\n0.024027 0.298051 0.489457 O\n0.504559 0.268834 0.279901 O\n0.995441 0.268834 0.779901 O\n0.260877 0.253235 0.097577 O\n0.239123 0.253235 0.597577 O\n0.760877 0.246765 0.097577 O\n0.739123 0.246765 0.597577 O\n0.495441 0.231166 0.779901 O\n0.004559 0.231166 0.279901 O\n0.975973 0.201949 0.989457 O\n0.524027 0.201949 0.489457 O\n0.775834 0.188136 0.415246 O\n0.724166 0.188136 0.915246 O\n0.262717 0.078583 0.780154 O\n0.237283 0.078583 0.280154 O\n0.466460 0.020488 0.670942 O\n0.033540 0.020488 0.170942 O\n0.000667 0.022927 0.645515 O\n0.499333 0.022927 0.145515 O\n0.800506 0.994522 0.025524 O\n0.699494 0.994522 0.525524 O\n",
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"formula_full": "Li16 Fe8 P16 O64",
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{
"id": "mp-759358",
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"structure_string": "Li1 Mn7 O9 F3\n1.0\n4.235416 -4.348039 0.000000\n4.235416 4.348039 0.000000\n-0.228240 0.000000 6.065650\nLi Mn O F\n1 7 9 3\ndirect\n0.525556 0.525556 0.525556 Li\n0.760071 0.076079 0.551995 Mn\n0.940604 0.421581 0.246432 Mn\n0.421581 0.246432 0.940604 Mn\n0.985482 0.985482 0.985482 Mn\n0.551995 0.760071 0.076079 Mn\n0.076079 0.551995 0.760071 Mn\n0.246432 0.940604 0.421581 Mn\n0.962111 0.088157 0.301217 O\n0.690914 0.051654 0.876433 O\n0.844637 0.401932 0.575756 O\n0.876433 0.690914 0.051654 O\n0.401932 0.575756 0.844637 O\n0.088157 0.301217 0.962111 O\n0.575756 0.844637 0.401932 O\n0.301217 0.962111 0.088157 O\n0.051654 0.876433 0.690914 O\n0.400396 0.214366 0.584625 F\n0.584625 0.400396 0.214366 F\n0.214366 0.584625 0.400396 F\n",
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"formula_full": "Li1 Mn7 O9 F3",
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{
"id": "mp-1222545",
"created_at": "2022-09-04T14:42:55.268445Z",
"structure_string": "Li3 Ti8 O16\n1.0\n5.974679 0.000000 0.000000\n0.000000 5.974679 0.000000\n0.000000 0.000000 8.448831\nLi Ti O\n3 8 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.748392 Li\n0.000000 0.500000 0.251608 Li\n0.748520 0.500000 0.870881 Ti\n0.254099 0.000000 0.377307 Ti\n0.251480 0.500000 0.870881 Ti\n0.745901 0.000000 0.377307 Ti\n0.500000 0.251480 0.129119 Ti\n0.000000 0.745901 0.622693 Ti\n0.500000 0.748520 0.129119 Ti\n0.000000 0.254099 0.622693 Ti\n0.725414 0.000000 0.137304 O\n0.219872 0.500000 0.640378 O\n0.274586 0.000000 0.137304 O\n0.780128 0.500000 0.640378 O\n0.500000 0.780128 0.359622 O\n0.000000 0.274586 0.862696 O\n0.500000 0.219872 0.359622 O\n0.000000 0.725414 0.862696 O\n0.274669 0.500000 0.111427 O\n0.776286 0.000000 0.612946 O\n0.725331 0.500000 0.111427 O\n0.223714 0.000000 0.612946 O\n0.500000 0.725331 0.888573 O\n0.000000 0.223714 0.387054 O\n0.500000 0.274669 0.888573 O\n0.000000 0.776286 0.387054 O\n",
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},
{
"id": "mp-756860",
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"structure_string": "Li1 Mn5 Cu2 O12\n1.0\n5.102253 0.048659 -0.061135\n2.216392 4.595972 0.061135\n-0.532515 0.839095 9.593445\nLi Mn Cu O\n1 5 2 12\ndirect\n0.925287 0.925287 0.750000 Li\n0.077284 0.077284 0.250000 Mn\n0.414927 0.414927 0.250000 Mn\n0.586359 0.586359 0.750000 Mn\n0.510570 0.995440 0.508131 Mn\n0.995440 0.510570 0.991869 Mn\n0.256331 0.256331 0.750000 Cu\n0.745200 0.745200 0.250000 Cu\n0.179211 0.309273 0.373778 O\n0.064973 0.748958 0.148105 O\n0.309273 0.179211 0.126222 O\n0.289182 0.532055 0.852899 O\n0.264239 0.950554 0.650361 O\n0.532055 0.289182 0.647101 O\n0.424752 0.740107 0.349532 O\n0.748958 0.064973 0.351895 O\n0.740107 0.424752 0.150468 O\n0.675644 0.806346 0.881275 O\n0.950554 0.264239 0.849639 O\n0.806346 0.675644 0.618725 O\n",
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{
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{
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{
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{
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"structure_string": "Mg4 Sc8 O16\n1.0\n0.000000 -3.075766 0.000000\n-9.328585 0.000000 0.000000\n0.000000 0.000000 -10.899932\nMg Sc O\n4 8 16\ndirect\n0.750000 0.743085 0.145845 Mg\n0.750000 0.243085 0.354155 Mg\n0.250000 0.256915 0.854155 Mg\n0.250000 0.756915 0.645845 Mg\n0.750000 0.084699 0.607482 Sc\n0.750000 0.584699 0.892518 Sc\n0.250000 0.915301 0.392518 Sc\n0.250000 0.415301 0.107482 Sc\n0.750000 0.069502 0.117195 Sc\n0.750000 0.569502 0.382805 Sc\n0.250000 0.930498 0.882805 Sc\n0.250000 0.430498 0.617195 Sc\n0.750000 0.292119 0.687101 O\n0.750000 0.792119 0.812899 O\n0.250000 0.707881 0.312899 O\n0.250000 0.207881 0.187101 O\n0.750000 0.367734 0.969455 O\n0.750000 0.867734 0.530545 O\n0.250000 0.632266 0.030545 O\n0.250000 0.132266 0.469455 O\n0.750000 0.976550 0.286417 O\n0.750000 0.476550 0.213583 O\n0.250000 0.023450 0.713583 O\n0.250000 0.523450 0.786417 O\n0.750000 0.086676 0.922265 O\n0.750000 0.586676 0.577735 O\n0.250000 0.913324 0.077735 O\n0.250000 0.413324 0.422265 O\n",
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}