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{
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{
"id": "mp-1048601",
"created_at": "2022-09-04T14:45:30.130578Z",
"structure_string": "Zn1 W4 O8\n1.0\n-5.370737 5.370737 1.650413\n5.370737 -5.370737 1.650413\n5.370737 5.370737 -1.650413\nZn W O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.840558 0.341214 0.181773 W\n0.658786 0.840558 0.499344 W\n0.341214 0.159442 0.500656 W\n0.159442 0.658786 0.818227 W\n0.536196 0.156191 0.692387 O\n0.843809 0.536196 0.380005 O\n0.156191 0.463804 0.619995 O\n0.463804 0.843809 0.307613 O\n0.215646 0.833435 0.049081 O\n0.166565 0.215646 0.382211 O\n0.784354 0.166565 0.950919 O\n0.833435 0.784354 0.617789 O\n",
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{
"id": "mp-1213005",
"created_at": "2022-09-04T14:45:30.283131Z",
"structure_string": "Er4 Si4 Ni4\n1.0\n4.120220 0.000000 0.000000\n0.000000 6.760582 0.000000\n0.000000 0.000000 7.073976\nEr Si Ni\n4 4 4\ndirect\n0.250000 0.489753 0.199631 Er\n0.750000 0.510247 0.800369 Er\n0.750000 0.010247 0.699631 Er\n0.250000 0.989753 0.300369 Er\n0.250000 0.809143 0.906962 Si\n0.750000 0.190857 0.093038 Si\n0.750000 0.690857 0.406962 Si\n0.250000 0.309143 0.593038 Si\n0.250000 0.684298 0.579139 Ni\n0.750000 0.315702 0.420861 Ni\n0.750000 0.815702 0.079139 Ni\n0.250000 0.184298 0.920861 Ni\n",
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"volume": 197.04620395667092,
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{
"id": "mp-761259",
"created_at": "2022-09-04T14:45:28.926291Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.839666 0.000000 0.000000\n0.000000 8.491777 0.000000\n0.000000 0.470568 12.413536\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.999152 0.000086 0.749340 Li\n0.100326 0.000000 0.000000 Li\n0.999152 0.999914 0.250660 Li\n0.897635 0.000000 0.500000 Li\n0.805796 0.293212 0.798707 Li\n0.197802 0.290813 0.300385 Li\n0.501962 0.507066 0.749213 Li\n0.402946 0.500000 0.000000 Li\n0.501962 0.492934 0.250787 Li\n0.601008 0.500000 0.500000 Li\n0.805796 0.706788 0.201293 Li\n0.197802 0.709187 0.699615 Li\n0.499395 0.209035 0.397575 Mn\n0.499395 0.790965 0.602425 Mn\n0.499531 0.212467 0.893960 V\n0.996625 0.283536 0.108146 V\n0.003039 0.284710 0.608936 V\n0.996625 0.716464 0.891854 V\n0.003039 0.715290 0.391064 V\n0.499531 0.787533 0.106040 V\n0.796014 0.000000 0.000000 P\n0.198202 0.000000 0.500000 P\n0.354230 0.156803 0.143952 P\n0.645917 0.155984 0.646831 P\n0.147281 0.350295 0.853694 P\n0.853748 0.351485 0.353200 P\n0.706988 0.500000 0.000000 P\n0.293261 0.500000 0.500000 P\n0.147281 0.649705 0.146306 P\n0.853748 0.648515 0.646800 P\n0.354230 0.843197 0.856048 P\n0.645917 0.844016 0.353169 P\n0.412405 0.011863 0.854487 O\n0.590159 0.014375 0.354415 O\n0.905485 0.067340 0.085911 O\n0.087311 0.069366 0.585073 O\n0.701760 0.127090 0.940147 O\n0.289402 0.126021 0.437485 O\n0.177400 0.141875 0.156310 O\n0.822805 0.145066 0.662148 O\n0.402577 0.245782 0.038874 O\n0.063172 0.252204 0.768437 O\n0.405605 0.258716 0.237940 O\n0.600699 0.254428 0.546553 O\n0.939094 0.253176 0.268404 O\n0.095081 0.274892 0.962586 O\n0.591471 0.249101 0.745573 O\n0.905012 0.276696 0.462611 O\n0.322069 0.345997 0.840561 O\n0.679838 0.353175 0.340341 O\n0.804810 0.382289 0.063739 O\n0.196175 0.381906 0.563979 O\n0.599461 0.427738 0.914832 O\n0.399418 0.424957 0.414346 O\n0.107687 0.473122 0.158293 O\n0.898434 0.472254 0.659476 O\n0.107687 0.526878 0.841707 O\n0.898434 0.527746 0.340524 O\n0.599461 0.572262 0.085168 O\n0.399418 0.575043 0.585654 O\n0.804810 0.617711 0.936261 O\n0.196175 0.618094 0.436021 O\n0.322069 0.654003 0.159439 O\n0.679838 0.646825 0.659659 O\n0.095081 0.725108 0.037414 O\n0.405605 0.741284 0.762060 O\n0.905012 0.723304 0.537389 O\n0.063172 0.747796 0.231563 O\n0.402577 0.754218 0.961126 O\n0.591471 0.750899 0.254427 O\n0.939094 0.746824 0.731596 O\n0.600699 0.745572 0.453447 O\n0.177400 0.858125 0.843690 O\n0.822805 0.854934 0.337852 O\n0.701760 0.872910 0.059853 O\n0.289402 0.873979 0.562515 O\n0.905485 0.932660 0.914089 O\n0.087311 0.930634 0.414927 O\n0.412405 0.988137 0.145513 O\n0.590159 0.985625 0.645585 O\n",
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],
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"density_atomic": 0.08585390279170473,
"volume": 931.8155307871417,
"volume_molar": 7.014405360942852,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"spacegroup": 3
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{
"id": "mp-557791",
"created_at": "2022-09-04T14:45:28.927451Z",
"structure_string": "Te16 As8 S4 O8 F48\n1.0\n9.187639 0.000000 0.000000\n0.000000 10.112489 0.000000\n0.000000 0.000000 18.828097\nTe As S O F\n16 8 4 8 48\ndirect\n0.678868 0.884484 0.789141 Te\n0.685854 0.616713 0.932984 Te\n0.178868 0.884484 0.710859 Te\n0.178868 0.615516 0.710859 Te\n0.314146 0.116713 0.067016 Te\n0.185854 0.616713 0.567016 Te\n0.685854 0.883287 0.932984 Te\n0.321132 0.115516 0.210859 Te\n0.678868 0.615516 0.789141 Te\n0.814146 0.116713 0.432984 Te\n0.321132 0.384484 0.210859 Te\n0.185854 0.883287 0.567016 Te\n0.314146 0.383287 0.067016 Te\n0.821132 0.384484 0.289141 Te\n0.814146 0.383287 0.432984 Te\n0.821132 0.115516 0.289141 Te\n0.175976 0.750000 0.918895 As\n0.608032 0.750000 0.144875 As\n0.108032 0.750000 0.355125 As\n0.675976 0.750000 0.581105 As\n0.391968 0.250000 0.855125 As\n0.824024 0.250000 0.081105 As\n0.324024 0.250000 0.418895 As\n0.891968 0.250000 0.644875 As\n0.930472 0.250000 0.862513 S\n0.569528 0.750000 0.362513 S\n0.430472 0.250000 0.637487 S\n0.069528 0.750000 0.137487 S\n0.151548 0.872575 0.139856 O\n0.348452 0.127425 0.639856 O\n0.848452 0.127425 0.860144 O\n0.651548 0.872575 0.360144 O\n0.348452 0.372575 0.639856 O\n0.848452 0.372575 0.860144 O\n0.151548 0.627425 0.139856 O\n0.651548 0.627425 0.360144 O\n0.959769 0.250000 0.013902 F\n0.078172 0.873174 0.871098 F\n0.493950 0.373964 0.900131 F\n0.288079 0.125901 0.812768 F\n0.274466 0.874056 0.964491 F\n0.921828 0.126826 0.128902 F\n0.225534 0.374056 0.464491 F\n0.725534 0.125944 0.035509 F\n0.921828 0.373174 0.128902 F\n0.288079 0.374099 0.812768 F\n0.578172 0.873174 0.628902 F\n0.459769 0.250000 0.486098 F\n0.006050 0.626036 0.400131 F\n0.788079 0.125901 0.687232 F\n0.765424 0.250000 0.571555 F\n0.019242 0.250000 0.715597 F\n0.234576 0.750000 0.428445 F\n0.689628 0.250000 0.150241 F\n0.310372 0.750000 0.849759 F\n0.540231 0.750000 0.513902 F\n0.711921 0.625901 0.187232 F\n0.506050 0.626036 0.099869 F\n0.189628 0.250000 0.349759 F\n0.040231 0.750000 0.986098 F\n0.211921 0.874099 0.312768 F\n0.421828 0.373174 0.371098 F\n0.506050 0.873964 0.099869 F\n0.993950 0.373964 0.599869 F\n0.519242 0.250000 0.784403 F\n0.734576 0.750000 0.071555 F\n0.774466 0.874056 0.535509 F\n0.980758 0.750000 0.284403 F\n0.774466 0.625944 0.535509 F\n0.493950 0.126036 0.900131 F\n0.480758 0.750000 0.215597 F\n0.993950 0.126036 0.599869 F\n0.006050 0.873964 0.400131 F\n0.078172 0.626826 0.871098 F\n0.578172 0.626826 0.628902 F\n0.711921 0.874099 0.187232 F\n0.788079 0.374099 0.687232 F\n0.225534 0.125944 0.464491 F\n0.265424 0.250000 0.928445 F\n0.725534 0.374056 0.035509 F\n0.211921 0.625901 0.312768 F\n0.421828 0.126826 0.371098 F\n0.810372 0.750000 0.650241 F\n0.274466 0.625944 0.964491 F\n",
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],
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"formula_full": "Te16 As8 S4 O8 F48",
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{
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"structure_string": "Mo4 Se4 S4\n1.0\n1.627572 -2.819038 0.000000\n1.627572 2.819038 0.000000\n0.000000 0.000000 36.845198\nMo Se S\n4 4 4\ndirect\n0.333333 0.666667 0.718188 Mo\n0.333333 0.666667 0.093943 Mo\n0.666667 0.333333 0.906057 Mo\n0.666667 0.333333 0.281812 Mo\n0.333333 0.666667 0.952123 Se\n0.666667 0.333333 0.047877 Se\n0.666667 0.333333 0.140056 Se\n0.333333 0.666667 0.859944 Se\n0.333333 0.666667 0.323719 S\n0.666667 0.333333 0.676281 S\n0.666667 0.333333 0.760102 S\n0.333333 0.666667 0.239898 S\n",
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"formula_full": "Mo4 Se4 S4",
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"spacegroup": 164
},
{
"id": "mp-286",
"created_at": "2022-09-04T14:45:28.939797Z",
"structure_string": "Yb1 Se1\n1.0\n0.000000 2.957919 2.957919\n2.957919 0.000000 2.957919\n2.957919 2.957919 0.000000\nYb Se\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "mp-1176725",
"created_at": "2022-09-04T14:45:28.944342Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.325946 0.000000 0.000000\n0.009322 8.970875 0.000000\n0.166009 0.054960 10.169138\nLi Fe B O\n2 8 8 24\ndirect\n0.652530 0.991689 0.842551 Li\n0.340442 0.998366 0.104021 Li\n0.842230 0.835044 0.124260 Fe\n0.161083 0.830901 0.371948 Fe\n0.666051 0.658296 0.871832 Fe\n0.341051 0.665082 0.622869 Fe\n0.663833 0.334441 0.370188 Fe\n0.846974 0.169860 0.620037 Fe\n0.337135 0.339178 0.124563 Fe\n0.152761 0.168141 0.871792 Fe\n0.837269 0.828608 0.627279 B\n0.672307 0.671030 0.376559 B\n0.175231 0.831065 0.871950 B\n0.341708 0.670358 0.121436 B\n0.658392 0.328092 0.872527 B\n0.334256 0.328581 0.618371 B\n0.825504 0.169023 0.123135 B\n0.169484 0.169400 0.368381 B\n0.743112 0.968318 0.647031 O\n0.917434 0.819210 0.900972 O\n0.298906 0.962359 0.894626 O\n0.810606 0.793916 0.333258 O\n0.698439 0.703571 0.667497 O\n0.222248 0.800257 0.169941 O\n0.077276 0.807871 0.571976 O\n0.575291 0.688253 0.060396 O\n0.766408 0.531147 0.369797 O\n0.428948 0.696494 0.427836 O\n0.305885 0.707257 0.823055 O\n0.774371 0.462102 0.860203 O\n0.228898 0.535624 0.134867 O\n0.700141 0.295776 0.171237 O\n0.575934 0.302701 0.565977 O\n0.239297 0.468120 0.625435 O\n0.426762 0.310894 0.934787 O\n0.927752 0.191388 0.422614 O\n0.775157 0.199272 0.820645 O\n0.305834 0.294807 0.326631 O\n0.195725 0.205929 0.662932 O\n0.699189 0.038668 0.104926 O\n0.082709 0.179878 0.091026 O\n0.265555 0.030252 0.354707 O\n",
"nsites": 42,
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"formula_full": "Li2 Fe8 B8 O24",
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{
"id": "mp-1193213",
"created_at": "2022-09-04T14:45:28.949076Z",
"structure_string": "Cs4 Hg4 H4 I8 Br4 O2\n1.0\n7.829128 0.000000 0.000000\n0.000000 14.024511 0.000000\n-0.481249 0.000000 9.131169\nCs Hg H I Br O\n4 4 4 8 4 2\ndirect\n0.360931 0.198561 0.683403 Cs\n0.360931 0.801439 0.183403 Cs\n0.911235 0.324142 0.054855 Cs\n0.911235 0.675858 0.554855 Cs\n0.811668 0.070970 0.408952 Hg\n0.811668 0.929030 0.908952 Hg\n0.817464 0.355837 0.547925 Hg\n0.817464 0.644163 0.047925 Hg\n0.375084 0.372896 0.011385 H\n0.375084 0.627104 0.511385 H\n0.385274 0.278979 0.100065 H\n0.385274 0.721021 0.600065 H\n0.581523 0.956672 0.531820 I\n0.581523 0.043328 0.031820 I\n0.113118 0.095410 0.284129 I\n0.113118 0.904590 0.784129 I\n0.597511 0.459994 0.713250 I\n0.597511 0.540006 0.213250 I\n0.110868 0.420064 0.427220 I\n0.110868 0.579936 0.927220 I\n0.617516 0.244041 0.343591 Br\n0.617516 0.755959 0.843591 Br\n0.890546 0.189045 0.709130 Br\n0.890546 0.810955 0.209130 Br\n0.332592 0.307543 0.010775 O\n0.332592 0.692457 0.510775 O\n",
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