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{
"id": "mp-760106",
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"structure_string": "Li7 Ti1 Fe3 P6 O24\n1.0\n7.702532 -4.410082 0.000000\n7.702532 4.410082 0.000000\n5.177541 0.000000 7.209084\nLi Ti Fe P O\n7 1 3 6 24\ndirect\n0.932146 0.748057 0.201414 Li\n0.748057 0.201414 0.932146 Li\n0.531253 0.531253 0.531253 Li\n0.201414 0.932146 0.748057 Li\n0.727085 0.217968 0.388837 Li\n0.388837 0.727085 0.217968 Li\n0.217968 0.388837 0.727085 Li\n0.145304 0.145304 0.145304 Ti\n0.647352 0.647352 0.647352 Fe\n0.853440 0.853440 0.853440 Fe\n0.353662 0.353662 0.353662 Fe\n0.957796 0.248433 0.545543 P\n0.545543 0.957796 0.248433 P\n0.248433 0.545543 0.957796 P\n0.751655 0.459284 0.044389 P\n0.459284 0.044389 0.751655 P\n0.044389 0.751655 0.459284 P\n0.933433 0.080915 0.732571 O\n0.996636 0.193294 0.382425 O\n0.773438 0.411469 0.558797 O\n0.524046 0.121015 0.280547 O\n0.732571 0.933433 0.080915 O\n0.558797 0.773438 0.411469 O\n0.280547 0.524046 0.121015 O\n0.411469 0.558797 0.773438 O\n0.806275 0.620695 0.991756 O\n0.906170 0.267654 0.100838 O\n0.121015 0.280547 0.524046 O\n0.620695 0.991756 0.806275 O\n0.382425 0.996636 0.193294 O\n0.888611 0.723277 0.457732 O\n0.080915 0.732571 0.933433 O\n0.193294 0.382425 0.996636 O\n0.581240 0.461085 0.226170 O\n0.723277 0.457732 0.888611 O\n0.461085 0.226170 0.581240 O\n0.267654 0.100838 0.906170 O\n0.457732 0.888611 0.723277 O\n0.991756 0.806275 0.620695 O\n0.226170 0.581240 0.461085 O\n0.100838 0.906170 0.267654 O\n",
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"formula_full": "Li7 Ti1 Fe3 P6 O24",
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},
{
"id": "mp-1095263",
"created_at": "2022-09-04T14:45:23.352502Z",
"structure_string": "Ho4 Se4 F4\n1.0\n4.101050 0.000000 0.000000\n0.000000 6.328357 0.000000\n0.000000 0.000000 9.976747\nHo Se F\n4 4 4\ndirect\n0.250000 0.264586 0.921312 Ho\n0.250000 0.235414 0.421312 Ho\n0.750000 0.735414 0.078688 Ho\n0.750000 0.764586 0.578688 Ho\n0.250000 0.464969 0.666411 Se\n0.250000 0.035031 0.166411 Se\n0.750000 0.535031 0.333589 Se\n0.750000 0.964969 0.833589 Se\n0.250000 0.908076 0.534033 F\n0.250000 0.591924 0.034033 F\n0.750000 0.091924 0.465967 F\n0.750000 0.408076 0.965967 F\n",
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"formula_full": "Ho4 Se4 F4",
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"spacegroup": 62
},
{
"id": "mp-1780502",
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"structure_string": "V4 O8\n1.0\n5.116349 -0.063500 2.998880\n1.642742 4.815949 2.982600\n0.021240 -0.025032 5.978981\nV O\n4 8\ndirect\n0.499983 0.500016 0.499995 V\n0.000051 0.500004 0.499974 V\n0.500004 0.499998 0.999981 V\n0.500037 0.999955 0.500012 V\n0.299858 0.736290 0.738469 O\n0.742755 0.736166 0.722393 O\n0.727750 0.298941 0.740999 O\n0.731258 0.728720 0.298312 O\n0.257225 0.263827 0.277615 O\n0.700142 0.263719 0.261525 O\n0.268722 0.271263 0.701723 O\n0.272213 0.701103 0.259001 O\n",
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},
{
"id": "mp-1047701",
"created_at": "2022-09-04T14:45:23.356913Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n1.467953 -4.861709 0.000000\n1.467953 4.861709 0.000000\n0.000000 0.000000 10.056530\nZn Fe O\n2 4 8\ndirect\n0.612563 0.387437 0.750000 Zn\n0.387437 0.612563 0.250000 Zn\n0.131521 0.868479 0.073854 Fe\n0.868479 0.131521 0.926146 Fe\n0.131521 0.868479 0.426146 Fe\n0.868479 0.131521 0.573854 Fe\n0.770053 0.229947 0.386583 O\n0.229947 0.770053 0.613417 O\n0.229947 0.770053 0.886583 O\n0.770053 0.229947 0.113417 O\n0.035525 0.964475 0.250000 O\n0.964475 0.035525 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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],
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"volume": 143.54208835437822,
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"formula_full": "Zn2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1214153",
"created_at": "2022-09-04T14:45:23.359351Z",
"structure_string": "Ca4 P6 Pb6 Cl2 O24\n1.0\n4.978914 -8.623731 0.000000\n4.978914 8.623731 0.000000\n0.000000 0.000000 7.167916\nCa P Pb Cl O\n4 6 6 2 24\ndirect\n0.333333 0.666667 0.495355 Ca\n0.666667 0.333333 0.504645 Ca\n0.666667 0.333333 0.995355 Ca\n0.333333 0.666667 0.004645 Ca\n0.033351 0.419971 0.750000 P\n0.966649 0.580029 0.250000 P\n0.580029 0.613381 0.750000 P\n0.419971 0.386619 0.250000 P\n0.386619 0.966649 0.750000 P\n0.613381 0.033351 0.250000 P\n0.246792 0.257074 0.750000 Pb\n0.753208 0.742926 0.250000 Pb\n0.742926 0.989718 0.750000 Pb\n0.257074 0.010282 0.250000 Pb\n0.010282 0.753208 0.750000 Pb\n0.989718 0.246792 0.250000 Pb\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.136737 0.602615 0.750000 O\n0.863263 0.397385 0.250000 O\n0.397385 0.534123 0.750000 O\n0.602615 0.465877 0.250000 O\n0.465877 0.863263 0.750000 O\n0.534123 0.136737 0.250000 O\n0.509894 0.141777 0.750000 O\n0.490106 0.858223 0.250000 O\n0.858223 0.368117 0.750000 O\n0.141777 0.631883 0.250000 O\n0.631883 0.490106 0.750000 O\n0.368117 0.509894 0.250000 O\n0.084099 0.364016 0.574970 O\n0.915901 0.635984 0.425030 O\n0.635984 0.720083 0.574970 O\n0.915901 0.635984 0.074970 O\n0.364016 0.279917 0.425030 O\n0.084099 0.364016 0.925030 O\n0.279917 0.915901 0.574970 O\n0.364016 0.279917 0.074970 O\n0.720083 0.084099 0.425030 O\n0.635984 0.720083 0.925030 O\n0.720083 0.084099 0.074970 O\n0.279917 0.915901 0.925030 O\n",
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"formula_full": "Ca4 P6 Pb6 Cl2 O24",
"formula_reduced": "Ca2P3Pb3ClO12",
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"spacegroup": 176
},
{
"id": "mp-1201939",
"created_at": "2022-09-04T14:45:23.366851Z",
"structure_string": "K12 Ir4 C16 Cl8 O36\n1.0\n3.847439 13.975989 0.000000\n-3.847439 13.975989 0.000000\n0.000000 7.501643 12.411355\nK Ir C Cl O\n12 4 16 8 36\ndirect\n0.242789 0.476217 0.505695 K\n0.523783 0.757211 0.994305 K\n0.757211 0.523783 0.494305 K\n0.476217 0.242789 0.005695 K\n0.812626 0.142915 0.401873 K\n0.857085 0.187374 0.098127 K\n0.187374 0.857085 0.598127 K\n0.142915 0.812626 0.901873 K\n0.576777 0.062110 0.349379 K\n0.937890 0.423223 0.150621 K\n0.423223 0.937890 0.650621 K\n0.062110 0.576777 0.849379 K\n0.713090 0.061382 0.701291 Ir\n0.938618 0.286910 0.798709 Ir\n0.286910 0.938618 0.298709 Ir\n0.061382 0.713090 0.201291 Ir\n0.574062 0.054544 0.622713 C\n0.945456 0.425938 0.877287 C\n0.425938 0.945456 0.377287 C\n0.054544 0.574062 0.122713 C\n0.619329 0.935068 0.735640 C\n0.064932 0.380671 0.764360 C\n0.380671 0.064932 0.264360 C\n0.935068 0.619329 0.235640 C\n0.580430 0.381091 0.630930 C\n0.618909 0.419570 0.869070 C\n0.419570 0.618909 0.369070 C\n0.381091 0.580430 0.130930 C\n0.435923 0.425341 0.726565 C\n0.574659 0.564077 0.773435 C\n0.564077 0.574659 0.273435 C\n0.425341 0.435923 0.226565 C\n0.996712 0.808079 0.611993 Cl\n0.191921 0.003288 0.888007 Cl\n0.003288 0.191921 0.388007 Cl\n0.808079 0.996712 0.111993 Cl\n0.839722 0.970493 0.832494 Cl\n0.029507 0.160278 0.667506 Cl\n0.160278 0.029507 0.167506 Cl\n0.970493 0.839722 0.332494 Cl\n0.590688 0.140549 0.595678 O\n0.859451 0.409312 0.904322 O\n0.409312 0.859451 0.404322 O\n0.140549 0.590688 0.095678 O\n0.518569 0.071674 0.564265 O\n0.928326 0.481431 0.935735 O\n0.481431 0.928326 0.435735 O\n0.071674 0.518569 0.064265 O\n0.684950 0.921318 0.785827 O\n0.078682 0.315050 0.714173 O\n0.315050 0.078682 0.214173 O\n0.921318 0.684950 0.285827 O\n0.587892 0.864413 0.773975 O\n0.135587 0.412108 0.726025 O\n0.412108 0.135587 0.226025 O\n0.864413 0.587892 0.273975 O\n0.722936 0.216030 0.608966 O\n0.783970 0.277064 0.891034 O\n0.277064 0.783970 0.391034 O\n0.216030 0.722936 0.108966 O\n0.556446 0.498008 0.580688 O\n0.501992 0.443554 0.919312 O\n0.443554 0.501992 0.419312 O\n0.498008 0.556446 0.080688 O\n0.464835 0.299271 0.767414 O\n0.700729 0.535165 0.732586 O\n0.535165 0.700729 0.232586 O\n0.299271 0.464835 0.267414 O\n0.300669 0.572422 0.760967 O\n0.427578 0.699331 0.739033 O\n0.699331 0.427578 0.239033 O\n0.572422 0.300669 0.260967 O\n0.084377 0.430968 0.487571 O\n0.569032 0.915623 0.012429 O\n0.915623 0.569032 0.512429 O\n0.430968 0.084377 0.987571 O\n",
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"formula_full": "K12 Ir4 C16 Cl8 O36",
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{
"id": "mp-866690",
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"structure_string": "La17 Al4 Si9 N33\n1.0\n0.000000 7.725161 7.725161\n7.725161 0.000000 7.725161\n7.725161 7.725161 0.000000\nLa Al Si N\n17 4 9 33\ndirect\n0.500000 0.500000 0.500000 La\n0.042243 0.042243 0.457757 La\n0.457757 0.457757 0.042243 La\n0.457757 0.042243 0.457757 La\n0.457757 0.042243 0.042243 La\n0.042243 0.457757 0.457757 La\n0.042243 0.457757 0.042243 La\n0.741936 0.258064 0.741936 La\n0.258064 0.741936 0.258064 La\n0.741936 0.258064 0.258064 La\n0.258064 0.258064 0.741936 La\n0.258064 0.741936 0.741936 La\n0.741936 0.741936 0.258064 La\n0.011697 0.662768 0.662768 La\n0.662768 0.662768 0.011697 La\n0.662768 0.662768 0.662768 La\n0.662768 0.011697 0.662768 La\n0.787084 0.070972 0.070972 Al\n0.070972 0.070972 0.787084 Al\n0.070972 0.070972 0.070972 Al\n0.070972 0.787084 0.070972 Al\n0.850393 0.383202 0.383202 Si\n0.383202 0.383202 0.850393 Si\n0.383202 0.383202 0.383202 Si\n0.383202 0.850393 0.383202 Si\n0.884548 0.884548 0.884548 Si\n0.884548 0.346357 0.884548 Si\n0.346357 0.884548 0.884548 Si\n0.884548 0.884548 0.346357 Si\n0.250000 0.250000 0.250000 Si\n0.054029 0.315324 0.315324 N\n0.315324 0.315324 0.054029 N\n0.315324 0.315324 0.315324 N\n0.315324 0.054029 0.315324 N\n0.000000 0.000000 0.000000 N\n0.785313 0.231343 0.491672 N\n0.491672 0.491672 0.785313 N\n0.491672 0.491672 0.231343 N\n0.231343 0.785313 0.491672 N\n0.491672 0.231343 0.491672 N\n0.491672 0.231343 0.785313 N\n0.491672 0.785313 0.491672 N\n0.231343 0.491672 0.491672 N\n0.785313 0.491672 0.231343 N\n0.785313 0.491672 0.491672 N\n0.231343 0.491672 0.785313 N\n0.491672 0.785313 0.231343 N\n0.994984 0.994984 0.282999 N\n0.282999 0.727033 0.994984 N\n0.727033 0.282999 0.994984 N\n0.994984 0.994984 0.727033 N\n0.282999 0.994984 0.727033 N\n0.727033 0.994984 0.994984 N\n0.727033 0.994984 0.282999 N\n0.994984 0.727033 0.282999 N\n0.994984 0.727033 0.994984 N\n0.994984 0.282999 0.727033 N\n0.994984 0.282999 0.994984 N\n0.282999 0.994984 0.994984 N\n0.819732 0.819732 0.819732 N\n0.819732 0.540805 0.819732 N\n0.540805 0.819732 0.819732 N\n0.819732 0.819732 0.540805 N\n",
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{
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