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{
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{
"id": "mp-758645",
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"structure_string": "Li9 Co13 O28\n1.0\n7.441192 0.000000 0.000000\n-2.118062 7.812526 0.000000\n-2.122350 -2.350497 7.928119\nLi Co O\n9 13 28\ndirect\n0.925218 0.273399 0.208092 Li\n0.584661 0.202466 0.293403 Li\n0.207351 0.135626 0.351500 Li\n0.288076 0.354459 0.131615 Li\n0.701352 0.649864 0.864033 Li\n0.000142 0.499309 0.996314 Li\n0.769622 0.871047 0.642760 Li\n0.086764 0.719846 0.792865 Li\n0.161445 0.933009 0.570943 Li\n0.716986 0.139730 0.860083 Co\n0.355106 0.073885 0.932921 Co\n0.070933 0.213606 0.790285 Co\n0.782660 0.350182 0.639100 Co\n0.432153 0.291978 0.719927 Co\n0.143605 0.429099 0.572415 Co\n0.499595 0.500515 0.499909 Co\n0.855601 0.568771 0.426086 Co\n0.569721 0.711377 0.281273 Co\n0.217595 0.649514 0.362044 Co\n0.927201 0.790420 0.211069 Co\n0.641521 0.923975 0.065177 Co\n0.280654 0.859641 0.141051 Co\n0.904122 0.002644 0.202399 O\n0.798735 0.124985 0.666665 O\n0.442456 0.067995 0.743419 O\n0.989023 0.247559 0.975217 O\n0.300958 0.090283 0.135696 O\n0.631367 0.154311 0.057010 O\n0.705520 0.372230 0.834855 O\n0.344457 0.301103 0.911898 O\n0.505366 0.271643 0.520308 O\n0.867166 0.344126 0.440739 O\n0.162178 0.202762 0.595922 O\n0.053235 0.437671 0.763759 O\n0.418926 0.511727 0.694837 O\n0.777239 0.586992 0.623516 O\n0.223870 0.413177 0.372827 O\n0.581120 0.484102 0.303816 O\n0.945653 0.560617 0.238050 O\n0.842703 0.793322 0.407287 O\n0.122538 0.657553 0.553197 O\n0.494461 0.727790 0.474578 O\n0.655595 0.699478 0.088602 O\n0.296045 0.631227 0.166316 O\n0.362417 0.845269 0.948174 O\n0.706616 0.917945 0.870044 O\n0.017226 0.753044 0.025821 O\n0.552754 0.932867 0.256988 O\n0.198662 0.878437 0.340202 O\n0.098699 0.991863 0.791955 O\n",
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"volume": 460.8972813442351,
"volume_molar": 5.551176608312612,
"formula_full": "Li9 Co13 O28",
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"updated_at": "2021-11-28T01:34:27.130000Z",
"spacegroup": 1
},
{
"id": "mp-1177155",
"created_at": "2022-09-04T14:39:32.679026Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.468244 0.000000 0.000000\n0.000000 9.383721 0.000000\n0.000000 4.543521 9.089007\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.494292 0.103799 0.556390 Li\n0.505708 0.103799 0.056390 Li\n0.317297 0.289955 0.738801 Li\n0.682703 0.289955 0.238801 Li\n0.743087 0.739278 0.762214 Li\n0.257888 0.739367 0.760081 Li\n0.742112 0.739367 0.260081 Li\n0.256913 0.739278 0.262214 Li\n0.991043 0.899945 0.931908 Li\n0.008957 0.899945 0.431908 Li\n0.000311 0.326436 0.938555 Fe\n0.999689 0.326436 0.438555 Fe\n0.498616 0.667524 0.560150 Fe\n0.501384 0.667524 0.060150 Fe\n0.506031 0.413156 0.934369 P\n0.493969 0.413156 0.434369 P\n0.005148 0.580470 0.579571 P\n0.994852 0.580470 0.079571 P\n0.001413 0.036902 0.630078 C\n0.998587 0.036902 0.130078 C\n0.483499 0.963251 0.858141 C\n0.516501 0.963251 0.358141 C\n0.006997 0.069164 0.991239 O\n0.993003 0.069164 0.491239 O\n0.455515 0.100782 0.753042 O\n0.006113 0.159281 0.657604 O\n0.544485 0.100782 0.253042 O\n0.993887 0.159281 0.157604 O\n0.318711 0.303884 0.939913 O\n0.694492 0.310671 0.932138 O\n0.305508 0.310671 0.432138 O\n0.681289 0.303884 0.439913 O\n0.035875 0.423430 0.720607 O\n0.482688 0.440198 0.572987 O\n0.964125 0.423430 0.220607 O\n0.517312 0.440198 0.072987 O\n0.000977 0.540636 0.944983 O\n0.493206 0.575691 0.796557 O\n0.999023 0.540636 0.444983 O\n0.506794 0.575691 0.296557 O\n0.812488 0.678742 0.578912 O\n0.183147 0.700667 0.559128 O\n0.187512 0.678742 0.078912 O\n0.816853 0.700667 0.059128 O\n0.501550 0.838947 0.829551 O\n0.003946 0.892621 0.734963 O\n0.498450 0.838947 0.329551 O\n0.996054 0.892621 0.234963 O\n0.506953 0.934092 0.496286 O\n0.493047 0.934092 0.996286 O\n",
"nsites": 50,
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"volume": 551.6681599146726,
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"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
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"updated_at": "2021-11-28T01:34:24.413000Z",
"spacegroup": 7
},
{
"id": "mp-1202197",
"created_at": "2022-09-04T14:39:31.760489Z",
"structure_string": "Sn2 H28 C8 N4 Cl8\n1.0\n6.689941 0.000000 0.000000\n0.000000 8.584399 0.000000\n-4.821684 0.000000 12.109237\nSn H C N Cl\n2 28 8 4 8\ndirect\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.871228 0.134470 0.522978 H\n0.871228 0.365530 0.022978 H\n0.128772 0.865530 0.477022 H\n0.128772 0.634470 0.977022 H\n0.066174 0.222795 0.705492 H\n0.066174 0.277205 0.205492 H\n0.933826 0.777205 0.294508 H\n0.933826 0.722795 0.794508 H\n0.959862 0.031144 0.703907 H\n0.959862 0.468856 0.203907 H\n0.040138 0.968856 0.296093 H\n0.040138 0.531144 0.796093 H\n0.828241 0.194625 0.736485 H\n0.828241 0.305375 0.236485 H\n0.171759 0.805375 0.263515 H\n0.171759 0.694625 0.763515 H\n0.631551 0.381666 0.585653 H\n0.631551 0.118334 0.085653 H\n0.368449 0.618334 0.414347 H\n0.368449 0.881666 0.914347 H\n0.644646 0.353353 0.452141 H\n0.644646 0.146647 0.952141 H\n0.355354 0.646647 0.547859 H\n0.355354 0.853353 0.047859 H\n0.882407 0.405683 0.567165 H\n0.882407 0.094317 0.067165 H\n0.117593 0.594317 0.432835 H\n0.117593 0.905683 0.932835 H\n0.917996 0.153814 0.686470 C\n0.917996 0.346186 0.186470 C\n0.082004 0.846186 0.313530 C\n0.082004 0.653814 0.813530 C\n0.731569 0.339075 0.541192 C\n0.731569 0.160925 0.041192 C\n0.268431 0.660925 0.458808 C\n0.268431 0.839075 0.958808 C\n0.782812 0.172905 0.567992 N\n0.782812 0.327095 0.067992 N\n0.217188 0.827095 0.432008 N\n0.217188 0.672905 0.932008 N\n0.497823 0.937972 0.682244 Cl\n0.497823 0.562028 0.182244 Cl\n0.502177 0.062028 0.317756 Cl\n0.502177 0.437972 0.817756 Cl\n0.777179 0.798358 0.523192 Cl\n0.777179 0.701642 0.023192 Cl\n0.222821 0.201642 0.476808 Cl\n0.222821 0.298358 0.976808 Cl\n",
"nsites": 50,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-Cl-H-N-Sn",
"density": 1.6747605429919918,
"density_atomic": 0.07189870069537603,
"volume": 695.4228590561389,
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"formula_full": "Sn2 H28 C8 N4 Cl8",
"formula_reduced": "SnH14C4(NCl2)2",
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"energy": -250.16232148,
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"spacegroup": 14
},
{
"id": "mp-1222932",
"created_at": "2022-09-04T14:39:25.634746Z",
"structure_string": "Li7 Ho3 Mo8 O32\n1.0\n6.826064 0.000000 0.000000\n2.589617 9.640722 0.000000\n1.154857 4.187780 9.859152\nLi Ho Mo O\n7 3 8 32\ndirect\n0.501421 0.500014 0.501516 Li\n0.999971 0.000752 0.500210 Li\n0.439430 0.150901 0.632212 Li\n0.935976 0.645935 0.637741 Li\n0.058726 0.349425 0.368494 Li\n0.560470 0.849854 0.368276 Li\n0.766892 0.455725 0.934158 Li\n0.271852 0.955315 0.938568 Ho\n0.726869 0.048694 0.058419 Ho\n0.231309 0.543289 0.056428 Ho\n0.385746 0.766949 0.702210 Mo\n0.885506 0.269580 0.702093 Mo\n0.115564 0.730870 0.298658 Mo\n0.614834 0.232203 0.298562 Mo\n0.345895 0.356565 0.819912 Mo\n0.841890 0.858300 0.821351 Mo\n0.155061 0.144431 0.177546 Mo\n0.658614 0.642404 0.177051 Mo\n0.588767 0.288943 0.908447 O\n0.088395 0.793886 0.912544 O\n0.913528 0.199647 0.093423 O\n0.410510 0.707098 0.087123 O\n0.637176 0.301600 0.640086 O\n0.136326 0.802260 0.640953 O\n0.863530 0.200148 0.359040 O\n0.362740 0.699386 0.359639 O\n0.055125 0.260748 0.567862 O\n0.557685 0.760870 0.568217 O\n0.445121 0.235536 0.433432 O\n0.944928 0.736611 0.432388 O\n0.437312 0.598263 0.860244 O\n0.945559 0.094087 0.864788 O\n0.054579 0.901967 0.136874 O\n0.549095 0.405549 0.145172 O\n0.295060 0.198894 0.794687 O\n0.793844 0.705328 0.795851 O\n0.201144 0.301100 0.205219 O\n0.701232 0.800722 0.204153 O\n0.318151 0.511142 0.660476 O\n0.816730 0.010630 0.661343 O\n0.180229 0.990809 0.336999 O\n0.685187 0.491591 0.338280 O\n0.642475 0.922439 0.929710 O\n0.158475 0.415661 0.931783 O\n0.860374 0.586847 0.073319 O\n0.353741 0.077505 0.070640 O\n0.385912 0.934199 0.734859 O\n0.891586 0.434944 0.726702 O\n0.116970 0.564186 0.267794 O\n0.612488 0.066199 0.264549 O\n",
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"formula_full": "Li7 Ho3 Mo8 O32",
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"spacegroup": 1
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{
"id": "mp-1218723",
"created_at": "2022-09-04T14:39:26.134791Z",
"structure_string": "Sr6 Ca2 Nd2 Mn10 O30\n1.0\n5.503907 0.000000 0.000000\n-2.509176 9.093001 0.000000\n-2.674329 -2.348309 11.567069\nSr Ca Nd Mn O\n6 2 2 10 30\ndirect\n0.948619 0.551315 0.349434 Sr\n0.345204 0.148772 0.550707 Sr\n0.452265 0.050709 0.853007 Sr\n0.850954 0.649676 0.049307 Sr\n0.650942 0.851538 0.448096 Sr\n0.050973 0.448523 0.651890 Sr\n0.152396 0.349633 0.950588 Ca\n0.552565 0.950762 0.153584 Ca\n0.751264 0.749151 0.746141 Nd\n0.244124 0.250211 0.246991 Nd\n0.498002 0.498772 0.498459 Mn\n0.700762 0.300056 0.097942 Mn\n0.098165 0.900297 0.297528 Mn\n0.900996 0.101637 0.702229 Mn\n0.301493 0.700260 0.902785 Mn\n0.599201 0.399680 0.801553 Mn\n0.796760 0.198294 0.398232 Mn\n0.199840 0.800152 0.600244 Mn\n0.002371 0.000184 0.001384 Mn\n0.401646 0.601654 0.198408 Mn\n0.148891 0.349879 0.442450 O\n0.352214 0.151054 0.057935 O\n0.747574 0.750280 0.244832 O\n0.551218 0.941731 0.657191 O\n0.950762 0.556274 0.849713 O\n0.247001 0.251337 0.754308 O\n0.444701 0.056190 0.338133 O\n0.847809 0.649227 0.554387 O\n0.658343 0.849508 0.948630 O\n0.050963 0.444875 0.151504 O\n0.429001 0.570895 0.355809 O\n0.610161 0.372537 0.957975 O\n0.013857 0.981546 0.159098 O\n0.822196 0.165967 0.554986 O\n0.212003 0.769163 0.758467 O\n0.569107 0.429464 0.642918 O\n0.782484 0.222422 0.238929 O\n0.173167 0.831667 0.443285 O\n0.967387 0.016287 0.841558 O\n0.362854 0.614717 0.038246 O\n0.366605 0.645024 0.576400 O\n0.549802 0.435670 0.174920 O\n0.960646 0.044981 0.370266 O\n0.766307 0.245248 0.777966 O\n0.179272 0.849126 0.982204 O\n0.628714 0.352554 0.420693 O\n0.863255 0.167858 0.026290 O\n0.251903 0.763565 0.225012 O\n0.034926 0.951508 0.631486 O\n0.458337 0.568169 0.825897 O\n",
"nsites": 50,
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"elements": [
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"formula_full": "Sr6 Ca2 Nd2 Mn10 O30",
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{
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"structure_string": "Na8 Th2 W8 O32\n1.0\n-5.838358 5.838358 6.020655\n5.838358 -5.838358 6.020655\n5.838358 5.838358 -6.020655\nNa Th W O\n8 2 8 32\ndirect\n0.148609 0.750770 0.839103 Na\n0.911667 0.309506 0.160897 Na\n0.500770 0.161667 0.102161 Na\n0.059506 0.398609 0.897839 Na\n0.601391 0.499230 0.660897 Na\n0.838333 0.940494 0.339103 Na\n0.249230 0.088333 0.397839 Na\n0.690494 0.851391 0.602161 Na\n0.500000 0.500000 0.000000 Th\n0.250000 0.750000 0.500000 Th\n0.573888 0.846496 0.909783 W\n0.936714 0.664105 0.090217 W\n0.596496 0.186714 0.772609 W\n0.414105 0.823888 0.227391 W\n0.176112 0.403504 0.590217 W\n0.813286 0.585895 0.409783 W\n0.153504 0.063286 0.727391 W\n0.335895 0.426112 0.272609 W\n0.599159 0.771835 0.052919 O\n0.718915 0.546239 0.947081 O\n0.521835 0.968915 0.672676 O\n0.296239 0.849159 0.327324 O\n0.150841 0.478165 0.447081 O\n0.031085 0.703761 0.552919 O\n0.228165 0.281085 0.827324 O\n0.453761 0.400841 0.172676 O\n0.348560 0.611217 0.090175 O\n0.521042 0.258385 0.909825 O\n0.361217 0.771042 0.762657 O\n0.008385 0.598560 0.237343 O\n0.401440 0.638783 0.409825 O\n0.228958 0.991615 0.590175 O\n0.388783 0.478958 0.737343 O\n0.741615 0.651440 0.262657 O\n0.674823 0.060191 0.028228 O\n0.031964 0.646596 0.971772 O\n0.810191 0.281964 0.885368 O\n0.396596 0.924823 0.114632 O\n0.075177 0.189809 0.471772 O\n0.718036 0.603404 0.528228 O\n0.939809 0.968036 0.614632 O\n0.353404 0.325177 0.385368 O\n0.081368 0.464013 0.698667 O\n0.765346 0.382701 0.301333 O\n0.214013 0.015346 0.882645 O\n0.132701 0.331368 0.117355 O\n0.668632 0.785987 0.801333 O\n0.984654 0.867299 0.198667 O\n0.535987 0.234654 0.617355 O\n0.617299 0.918632 0.382645 O\n",
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"formula_full": "Na8 Th2 W8 O32",
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{
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