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{
"id": "mp-1041062",
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"structure_string": "Fe8 P8 O36\n1.0\n6.431184 0.001559 0.000028\n0.001805 7.822196 -0.002814\n-0.000392 -0.005830 14.106609\nFe P O\n8 8 36\ndirect\n0.750532 0.344879 0.878723 Fe\n0.249421 0.655001 0.121003 Fe\n0.249558 0.843806 0.621823 Fe\n0.750435 0.156060 0.378343 Fe\n0.499970 0.999977 0.999808 Fe\n0.499989 0.499809 0.500313 Fe\n0.000030 0.499806 0.500313 Fe\n0.000038 0.999991 0.999842 Fe\n0.250293 0.350612 0.939522 P\n0.749684 0.649489 0.059880 P\n0.749687 0.851826 0.559658 P\n0.250319 0.148038 0.440647 P\n0.749893 0.394626 0.689242 P\n0.750075 0.106295 0.188615 P\n0.249951 0.893905 0.811073 P\n0.250109 0.605433 0.311275 P\n0.052708 0.588491 0.372416 O\n0.552392 0.411214 0.628163 O\n0.947733 0.089113 0.127635 O\n0.447481 0.910796 0.872056 O\n0.947452 0.411623 0.628266 O\n0.447436 0.588972 0.372531 O\n0.052283 0.911225 0.871996 O\n0.552615 0.089435 0.127553 O\n0.250017 0.331984 0.485866 O\n0.750014 0.667371 0.515064 O\n0.750078 0.833060 0.014435 O\n0.250010 0.167096 0.985081 O\n0.750735 0.140516 0.954844 O\n0.249231 0.859814 0.044986 O\n0.249535 0.639483 0.545881 O\n0.750454 0.359859 0.455013 O\n0.750330 0.227481 0.749913 O\n0.249626 0.772199 0.250269 O\n0.249612 0.726557 0.750377 O\n0.750376 0.273416 0.249491 O\n0.444304 0.131900 0.378666 O\n0.943455 0.869190 0.621725 O\n0.555568 0.634214 0.121760 O\n0.056721 0.366404 0.877273 O\n0.555725 0.868625 0.621553 O\n0.056520 0.131368 0.378496 O\n0.444205 0.365643 0.877546 O\n0.943397 0.633260 0.122069 O\n0.749838 0.511336 0.983270 O\n0.249901 0.022331 0.725912 O\n0.250447 0.476971 0.226032 O\n0.749606 0.523399 0.774361 O\n0.749846 0.988637 0.482487 O\n0.250161 0.010241 0.517257 O\n0.250078 0.489293 0.015892 O\n0.750141 0.977932 0.273785 O\n",
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{
"id": "mp-1176840",
"created_at": "2022-09-04T14:48:09.671935Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n5.233264 0.000000 0.000000\n0.060081 6.012863 0.000000\n0.335683 2.253710 16.046122\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.847742 0.061294 0.390640 Li\n0.149590 0.437129 0.109470 Li\n0.650337 0.187559 0.858958 Li\n0.349243 0.312738 0.639668 Li\n0.650951 0.688287 0.359334 Li\n0.349452 0.812321 0.141269 Li\n0.849462 0.562571 0.891008 Li\n0.149949 0.939199 0.608447 Li\n0.667063 0.274369 0.040713 Mn\n0.166384 0.026273 0.789700 Mn\n0.166002 0.523455 0.290335 Mn\n0.832669 0.476822 0.709359 Mn\n0.333413 0.723731 0.960153 Mn\n0.341065 0.224207 0.459874 Fe\n0.660983 0.776184 0.539278 Fe\n0.840162 0.972999 0.209602 Fe\n0.330806 0.036736 0.298548 B\n0.829458 0.287761 0.546710 B\n0.669736 0.463283 0.202422 B\n0.168903 0.214505 0.951942 B\n0.831538 0.785408 0.049411 B\n0.330834 0.535261 0.798025 B\n0.171310 0.712263 0.453303 B\n0.667917 0.964828 0.700616 B\n0.589673 0.014886 0.309698 O\n0.181678 0.168085 0.346828 O\n0.709265 0.168942 0.490071 O\n0.283428 0.334675 0.008680 O\n0.783120 0.082947 0.757846 O\n0.822232 0.327212 0.157249 O\n0.322273 0.079920 0.906426 O\n0.088215 0.264723 0.559157 O\n0.410844 0.483946 0.187838 O\n0.910255 0.233600 0.937625 O\n0.679389 0.422191 0.593044 O\n0.216565 0.415380 0.741157 O\n0.783859 0.584551 0.258848 O\n0.320405 0.578518 0.406321 O\n0.090323 0.766656 0.063006 O\n0.589355 0.516252 0.812589 O\n0.912092 0.735092 0.440717 O\n0.679446 0.918972 0.096139 O\n0.177304 0.669812 0.843589 O\n0.208571 0.921643 0.241256 O\n0.716564 0.666973 0.992328 O\n0.291616 0.830289 0.509863 O\n0.819554 0.831281 0.653872 O\n0.409006 0.984269 0.687070 O\n",
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"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
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"spacegroup": 1
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{
"id": "mp-862986",
"created_at": "2022-09-04T14:48:09.692790Z",
"structure_string": "Pm2 Br6\n1.0\n5.269044 -9.126252 0.000000\n5.269044 9.126252 0.000000\n0.000000 0.000000 3.871987\nPm Br\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.785067 0.214933 0.750000 Br\n0.429866 0.214933 0.750000 Br\n0.785067 0.570134 0.750000 Br\n0.214933 0.785067 0.250000 Br\n0.570134 0.785067 0.250000 Br\n0.214933 0.429866 0.250000 Br\n",
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"elements": [
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],
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"density": 3.4310469284099683,
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"volume": 372.3815609166665,
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"formula_full": "Pm2 Br6",
"formula_reduced": "PmBr3",
"formula_anonymous": "AB3",
"energy": -37.4208527,
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{
"id": "mp-759202",
"created_at": "2022-09-04T14:48:09.713657Z",
"structure_string": "Li16 Cr8 P8 O32 F8\n1.0\n5.200173 0.000000 0.000000\n0.000000 11.444027 0.000000\n0.000000 0.000000 13.267729\nLi Cr P O F\n16 8 8 32 8\ndirect\n0.219649 0.180992 0.240396 Li\n0.219649 0.680992 0.759604 Li\n0.231811 0.401858 0.635868 Li\n0.231811 0.901858 0.364132 Li\n0.268189 0.401858 0.135868 Li\n0.268189 0.901858 0.864132 Li\n0.280351 0.680992 0.259604 Li\n0.280351 0.180992 0.740396 Li\n0.719649 0.819008 0.259604 Li\n0.719649 0.319008 0.740396 Li\n0.731811 0.098142 0.135868 Li\n0.731811 0.598142 0.864132 Li\n0.768189 0.598142 0.364132 Li\n0.768189 0.098142 0.635868 Li\n0.780351 0.819008 0.759604 Li\n0.780351 0.319008 0.240396 Li\n0.233623 0.670872 0.488231 Cr\n0.233623 0.170872 0.511769 Cr\n0.266377 0.170872 0.011769 Cr\n0.266377 0.670872 0.988231 Cr\n0.733623 0.829128 0.988231 Cr\n0.733623 0.329128 0.011769 Cr\n0.766377 0.329128 0.511769 Cr\n0.766377 0.829128 0.488231 Cr\n0.199049 0.912744 0.126314 P\n0.199049 0.412744 0.873686 P\n0.300951 0.412744 0.373686 P\n0.300951 0.912744 0.626314 P\n0.699049 0.087256 0.373686 P\n0.699049 0.587256 0.626314 P\n0.800951 0.587256 0.126314 P\n0.800951 0.087256 0.873686 P\n0.102601 0.592057 0.125094 O\n0.102601 0.092057 0.874906 O\n0.201064 0.345565 0.469653 O\n0.201064 0.845565 0.530347 O\n0.186255 0.358736 0.278510 O\n0.186255 0.858736 0.721490 O\n0.209443 0.041702 0.616889 O\n0.209443 0.541702 0.383111 O\n0.290557 0.041702 0.116889 O\n0.290557 0.541702 0.883111 O\n0.313745 0.858736 0.221490 O\n0.313745 0.358736 0.778510 O\n0.298936 0.345565 0.969653 O\n0.298936 0.845565 0.030347 O\n0.397399 0.092057 0.374906 O\n0.397399 0.592057 0.625094 O\n0.602601 0.907943 0.625094 O\n0.602601 0.407943 0.374906 O\n0.701064 0.654435 0.030347 O\n0.701064 0.154435 0.969653 O\n0.686255 0.641264 0.221490 O\n0.686255 0.141264 0.778510 O\n0.709443 0.458298 0.116889 O\n0.709443 0.958298 0.883111 O\n0.790557 0.958298 0.383111 O\n0.790557 0.458298 0.616889 O\n0.813745 0.141264 0.278510 O\n0.813745 0.641264 0.721490 O\n0.798936 0.154435 0.469653 O\n0.798936 0.654435 0.530347 O\n0.897399 0.907943 0.125094 O\n0.897399 0.407943 0.874906 O\n0.000000 0.250000 0.119714 F\n0.000000 0.250000 0.640497 F\n0.000000 0.750000 0.359503 F\n0.000000 0.750000 0.880286 F\n0.500000 0.250000 0.140497 F\n0.500000 0.250000 0.619714 F\n0.500000 0.750000 0.380286 F\n0.500000 0.750000 0.859503 F\n",
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],
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"volume": 789.5747619754121,
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"formula_full": "Li16 Cr8 P8 O32 F8",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -515.64587742,
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"spacegroup": 60
},
{
"id": "mp-1235737",
"created_at": "2022-09-04T14:48:09.722893Z",
"structure_string": "Li1 Zn1 Co4 O8\n1.0\n2.845598 -0.003090 0.584847\n1.304727 7.286417 0.879131\n-0.031255 0.636006 7.370748\nLi Zn Co O\n1 1 4 8\ndirect\n0.499374 0.487147 0.523728 Li\n0.326295 0.149199 0.196742 Zn\n0.635845 0.158764 0.568591 Co\n0.137692 0.529650 0.192128 Co\n0.836144 0.478549 0.843948 Co\n0.341586 0.820617 0.493090 Co\n0.864637 0.652775 0.614484 O\n0.443899 0.339367 0.766494 O\n0.526385 0.653552 0.290538 O\n0.126915 0.312361 0.433938 O\n0.169269 0.003181 0.657330 O\n0.784815 0.336818 0.090600 O\n0.836006 0.987391 0.340121 O\n0.225675 0.610305 0.933416 O\n",
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"elements": [
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"formula_full": "Li1 Zn1 Co4 O8",
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{
"id": "mp-862560",
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"structure_string": "Cu3 Mo2 H2 O10\n1.0\n5.402739 0.000000 0.000000\n-0.725422 5.639874 0.000000\n-2.161765 -2.059725 7.000315\nCu Mo H O\n3 2 2 10\ndirect\n0.228816 0.086206 0.192892 Cu\n0.771184 0.913794 0.807108 Cu\n0.000000 0.500000 0.000000 Cu\n0.685545 0.720831 0.308097 Mo\n0.314455 0.279169 0.691903 Mo\n0.770830 0.173345 0.132339 H\n0.229170 0.826655 0.867661 H\n0.892837 0.179284 0.058032 O\n0.436817 0.454121 0.167487 O\n0.978937 0.703444 0.236870 O\n0.572135 0.998081 0.268884 O\n0.230822 0.265791 0.444550 O\n0.769178 0.734209 0.555450 O\n0.427865 0.001919 0.731116 O\n0.021063 0.296556 0.763130 O\n0.563183 0.545879 0.832513 O\n0.107163 0.820716 0.941968 O\n",
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{
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{
"id": "mp-1037352",
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"structure_string": "Mg30 V1 Zn1 O32\n1.0\n8.530480 0.000000 0.000000\n0.000000 8.530480 0.000000\n0.000000 0.000000 8.530673\nMg V Zn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249433 0.249433 0.000000 Mg\n0.249433 0.750567 0.000000 Mg\n0.750567 0.249433 0.000000 Mg\n0.750567 0.750567 0.000000 Mg\n0.250009 0.250009 0.500000 Mg\n0.250009 0.749991 0.500000 Mg\n0.749991 0.250009 0.500000 Mg\n0.749991 0.749991 0.500000 Mg\n0.000000 0.250027 0.249919 Mg\n0.000000 0.749973 0.249919 Mg\n0.500000 0.249415 0.250490 Mg\n0.500000 0.750585 0.250490 Mg\n0.000000 0.250027 0.750081 Mg\n0.000000 0.749973 0.750081 Mg\n0.500000 0.249415 0.749510 Mg\n0.500000 0.750585 0.749510 Mg\n0.250027 0.000000 0.249919 Mg\n0.249415 0.500000 0.250490 Mg\n0.749973 0.000000 0.249919 Mg\n0.750585 0.500000 0.250490 Mg\n0.250027 0.000000 0.750081 Mg\n0.249415 0.500000 0.749510 Mg\n0.749973 0.000000 0.750081 Mg\n0.750585 0.500000 0.749510 Mg\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.253468 O\n0.000000 0.500000 0.250586 O\n0.500000 0.000000 0.250586 O\n0.500000 0.500000 0.254934 O\n0.000000 0.000000 0.746532 O\n0.000000 0.500000 0.749414 O\n0.500000 0.000000 0.749414 O\n0.500000 0.500000 0.745066 O\n0.250030 0.250030 0.249611 O\n0.250030 0.749970 0.249611 O\n0.749970 0.250030 0.249611 O\n0.749970 0.749970 0.249611 O\n0.250030 0.250030 0.750389 O\n0.250030 0.749970 0.750389 O\n0.749970 0.250030 0.750389 O\n0.749970 0.749970 0.750389 O\n0.000000 0.252911 0.000000 O\n0.000000 0.747089 0.000000 O\n0.500000 0.245261 0.000000 O\n0.500000 0.754739 0.000000 O\n0.000000 0.250095 0.500000 O\n0.000000 0.749905 0.500000 O\n0.500000 0.249629 0.500000 O\n0.500000 0.750371 0.500000 O\n0.252911 0.000000 0.000000 O\n0.245261 0.500000 0.000000 O\n0.747089 0.000000 0.000000 O\n0.754739 0.500000 0.000000 O\n0.250095 0.000000 0.500000 O\n0.249629 0.500000 0.500000 O\n0.749905 0.000000 0.500000 O\n0.750371 0.500000 0.500000 O\n",
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"elements": [
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