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{
"id": "mp-18453",
"created_at": "2022-09-04T14:47:57.497656Z",
"structure_string": "Rb4 Al4 Pd4 F24\n1.0\n7.232910 0.000000 0.000000\n0.000000 7.393111 0.000000\n0.000000 0.000000 10.289405\nRb Al Pd F\n4 4 4 24\ndirect\n0.250000 0.480941 0.868171 Rb\n0.750000 0.019059 0.368171 Rb\n0.750000 0.519059 0.131829 Rb\n0.250000 0.980941 0.631829 Rb\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.219265 0.737428 Pd\n0.750000 0.719265 0.762572 Pd\n0.250000 0.280735 0.237428 Pd\n0.250000 0.780735 0.262572 Pd\n0.531126 0.793367 0.905154 F\n0.031126 0.206633 0.094846 F\n0.968874 0.293367 0.594846 F\n0.468874 0.706633 0.405154 F\n0.468874 0.206633 0.094846 F\n0.968874 0.793367 0.905154 F\n0.031126 0.706633 0.405154 F\n0.531126 0.293367 0.594846 F\n0.000818 0.634164 0.648594 F\n0.500818 0.365836 0.351406 F\n0.499182 0.134164 0.851406 F\n0.999182 0.865836 0.148594 F\n0.750000 0.959822 0.640745 F\n0.250000 0.040178 0.359255 F\n0.750000 0.459822 0.859255 F\n0.250000 0.540178 0.140745 F\n0.750000 0.030107 0.016117 F\n0.250000 0.969893 0.983883 F\n0.750000 0.530107 0.483883 F\n0.250000 0.469893 0.516117 F\n0.000818 0.134164 0.851406 F\n0.500818 0.865836 0.148594 F\n0.499182 0.634164 0.648594 F\n0.999182 0.365836 0.351406 F\n",
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{
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"structure_string": "Mn7 Cr1 O16\n1.0\n5.823233 0.000000 0.000000\n0.000000 5.825483 0.000000\n0.000000 0.016435 8.239272\nMn Cr O\n7 1 16\ndirect\n0.500000 0.000000 0.000000 Mn\n0.249604 0.749999 0.250403 Mn\n0.750396 0.749999 0.250403 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.249604 0.250001 0.749597 Mn\n0.750396 0.250001 0.749597 Mn\n0.500000 0.500000 0.000000 Cr\n0.720223 0.750762 0.015730 O\n0.279777 0.750762 0.015730 O\n0.500000 0.531401 0.236353 O\n0.500000 0.970414 0.235071 O\n0.000000 0.529728 0.265049 O\n0.000000 0.971024 0.264978 O\n0.220456 0.749986 0.485603 O\n0.779544 0.749986 0.485603 O\n0.220456 0.250014 0.514397 O\n0.779544 0.250014 0.514397 O\n0.000000 0.470272 0.734951 O\n0.000000 0.028976 0.735022 O\n0.500000 0.468599 0.763647 O\n0.500000 0.029586 0.764929 O\n0.279777 0.249238 0.984270 O\n0.720223 0.249238 0.984270 O\n",
"nsites": 24,
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"elements": [
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"volume": 279.5020174860331,
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"formula_full": "Mn7 Cr1 O16",
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"spacegroup": 10
},
{
"id": "mp-1351530",
"created_at": "2022-09-04T14:47:57.558966Z",
"structure_string": "Mg8 Ti16 O32\n1.0\n2.962015 5.351732 0.000000\n-2.962015 5.351732 0.000000\n0.000000 3.968876 19.617733\nMg Ti O\n8 16 32\ndirect\n0.660931 0.660931 0.030588 Mg\n0.117909 0.117909 0.123203 Mg\n0.906754 0.906754 0.279703 Mg\n0.378055 0.378055 0.373911 Mg\n0.624403 0.624403 0.625096 Mg\n0.501979 0.501979 0.498439 Mg\n0.866658 0.866658 0.874880 Mg\n0.744867 0.744867 0.752849 Mg\n0.618752 0.131756 0.127120 Ti\n0.254216 0.254216 0.247513 Ti\n0.131756 0.618752 0.127120 Ti\n0.154804 0.154804 0.533945 Ti\n0.901861 0.361471 0.370415 Ti\n0.598607 0.598607 0.220969 Ti\n0.406222 0.406222 0.784262 Ti\n0.361471 0.901861 0.370415 Ti\n0.117854 0.631887 0.624983 Ti\n0.844744 0.844744 0.464323 Ti\n0.631887 0.117854 0.624983 Ti\n0.891436 0.348813 0.880244 Ti\n0.348813 0.891436 0.880244 Ti\n0.095497 0.095497 0.717085 Ti\n0.005614 0.005614 0.996850 Ti\n0.350292 0.350292 0.972521 Ti\n0.286756 0.811331 0.063113 O\n0.933929 0.933929 0.180330 O\n0.811331 0.286756 0.063113 O\n0.825504 0.825504 0.064729 O\n0.445402 0.445402 0.188964 O\n0.539205 0.070302 0.314194 O\n0.431591 0.950371 0.185417 O\n0.187638 0.187638 0.436110 O\n0.070302 0.539205 0.314194 O\n0.307463 0.307463 0.068649 O\n0.068160 0.068160 0.310448 O\n0.950371 0.431591 0.185417 O\n0.795831 0.315511 0.565119 O\n0.685350 0.685350 0.435139 O\n0.689645 0.201401 0.434508 O\n0.437857 0.437857 0.686941 O\n0.315511 0.795831 0.565119 O\n0.562365 0.562365 0.317466 O\n0.316002 0.316002 0.563425 O\n0.201401 0.689645 0.434508 O\n0.935401 0.935401 0.687368 O\n0.052283 0.559226 0.814105 O\n0.935485 0.453279 0.684978 O\n0.682370 0.682370 0.929058 O\n0.559226 0.052283 0.814105 O\n0.812268 0.812268 0.561898 O\n0.561989 0.561989 0.815605 O\n0.453279 0.935485 0.684978 O\n0.196285 0.196285 0.942414 O\n0.175571 0.699639 0.936026 O\n0.059153 0.059153 0.814874 O\n0.699639 0.175571 0.936026 O\n",
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"volume": 621.9570938875897,
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"formula_full": "Mg8 Ti16 O32",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy": -475.34502774,
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"spacegroup": 8
},
{
"id": "mp-675571",
"created_at": "2022-09-04T14:47:57.562777Z",
"structure_string": "Gd6 Zr6 O21\n1.0\n7.337466 0.000000 0.000000\n-3.587615 6.622697 0.000000\n-3.105965 -2.287650 12.162342\nGd Zr O\n6 6 21\ndirect\n0.535217 0.481513 0.013581 Gd\n0.009821 0.468205 0.009812 Gd\n0.015111 0.518415 0.503360 Gd\n0.997746 0.027506 0.482377 Gd\n0.483604 0.973005 0.482183 Gd\n0.989129 0.732346 0.251292 Gd\n0.984261 0.765509 0.756434 Zr\n0.477085 0.011654 0.987973 Zr\n0.525976 0.274513 0.773102 Zr\n0.977533 0.265940 0.254441 Zr\n0.502567 0.532786 0.524923 Zr\n0.505776 0.752614 0.240521 Zr\n0.116452 0.824420 0.441285 O\n0.321606 0.961775 0.808019 O\n0.659763 0.277914 0.935925 O\n0.866732 0.500217 0.815705 O\n0.436072 0.250400 0.596017 O\n0.205775 0.327827 0.416362 O\n0.848000 0.647895 0.588062 O\n0.614684 0.573100 0.195152 O\n0.403710 0.420040 0.822149 O\n0.382888 0.689089 0.577646 O\n0.836192 0.899991 0.772052 O\n0.184795 0.510849 0.199329 O\n0.598469 0.742848 0.418190 O\n0.861452 0.970642 0.294059 O\n0.386910 0.725913 0.046828 O\n0.791926 0.143284 0.097808 O\n0.837371 0.194388 0.524239 O\n0.381470 0.925479 0.299714 O\n0.344954 0.151102 0.035768 O\n0.871971 0.424356 0.319359 O\n0.900480 0.653716 0.069082 O\n",
"nsites": 33,
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],
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"formula_full": "Gd6 Zr6 O21",
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"energy": -357.6723508,
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},
{
"id": "mp-1225038",
"created_at": "2022-09-04T14:47:57.580079Z",
"structure_string": "Er1 Si2 Pt2\n1.0\n-2.097666 2.097666 5.051035\n2.097666 -2.097666 5.051035\n2.097666 2.097666 -5.051035\nEr Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.632482 0.632482 0.000000 Pt\n0.367518 0.367518 0.000000 Pt\n",
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"spacegroup": 139
},
{
"id": "mp-1207045",
"created_at": "2022-09-04T14:48:05.864720Z",
"structure_string": "Ca2 Br2 F1\n1.0\n5.007721 0.000000 0.000000\n0.000000 5.007721 0.000000\n0.000000 0.000000 13.320661\nCa Br F\n2 2 1\ndirect\n0.500000 0.500000 0.161508 Ca\n0.500000 0.500000 0.838492 Ca\n0.500000 0.500000 0.647246 Br\n0.500000 0.500000 0.352754 Br\n0.500000 0.500000 0.000000 F\n",
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{
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"structure_string": "Cd8 Pb8 O24\n1.0\n-5.273083 5.280317 5.418104\n5.273083 -5.280317 5.418104\n5.273083 5.280317 -5.418104\nCd Pb O\n8 8 24\ndirect\n0.215179 0.250000 0.465179 Cd\n0.500000 0.000000 0.500000 Cd\n0.284821 0.750000 0.034821 Cd\n0.500000 0.500000 0.000000 Cd\n0.715179 0.250000 0.965179 Cd\n0.000000 0.000000 0.000000 Cd\n0.784821 0.750000 0.534821 Cd\n0.000000 0.500000 0.500000 Cd\n0.750000 0.037006 0.287006 Pb\n0.035282 0.785282 0.250000 Pb\n0.535282 0.285282 0.250000 Pb\n0.250000 0.462994 0.212994 Pb\n0.750000 0.537006 0.787006 Pb\n0.964718 0.214718 0.750000 Pb\n0.464718 0.714718 0.750000 Pb\n0.250000 0.962994 0.712994 Pb\n0.244563 0.513296 0.462815 O\n0.500438 0.046669 0.266662 O\n0.280007 0.233776 0.233338 O\n0.255437 0.718252 0.268733 O\n0.733922 0.963386 0.492962 O\n0.529576 0.536614 0.270536 O\n0.766078 0.259040 0.229464 O\n0.000438 0.733776 0.453769 O\n0.050481 0.013296 0.768733 O\n0.449519 0.218252 0.962815 O\n0.219993 0.453331 0.953769 O\n0.029576 0.759040 0.992962 O\n0.970424 0.240960 0.007038 O\n0.780007 0.546669 0.046231 O\n0.550481 0.781748 0.037185 O\n0.949519 0.986704 0.231267 O\n0.233922 0.740960 0.770536 O\n0.999562 0.266224 0.546231 O\n0.470424 0.463386 0.729464 O\n0.266078 0.036614 0.507038 O\n0.744563 0.281748 0.731267 O\n0.719993 0.766224 0.766662 O\n0.499562 0.953331 0.733338 O\n0.755437 0.486704 0.537185 O\n",
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"formula_full": "Cd8 Pb8 O24",
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{
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"structure_string": "La4 Ni12 B7\n1.0\n-5.260713 0.000000 0.000000\n2.630357 -3.607539 4.107992\n0.000000 6.802039 7.888016\nLa Ni B\n4 12 7\ndirect\n0.364734 0.729469 0.092169 La\n0.823476 0.646951 0.588259 La\n0.154075 0.308150 0.409075 La\n0.660198 0.320396 0.885297 La\n0.868766 0.230257 0.137175 Ni\n0.313311 0.152648 0.664653 Ni\n0.179250 0.835728 0.345308 Ni\n0.647909 0.805926 0.836540 Ni\n0.361490 0.230257 0.137175 Ni\n0.839337 0.152648 0.664653 Ni\n0.656479 0.835728 0.345308 Ni\n0.158018 0.805926 0.836540 Ni\n0.739624 0.479249 0.295037 Ni\n0.248864 0.497727 0.734444 Ni\n0.964684 0.929368 0.012413 Ni\n0.548054 0.096107 0.481814 Ni\n0.561061 0.122122 0.288077 B\n0.058779 0.117558 0.826034 B\n0.920429 0.840857 0.203083 B\n0.436251 0.872501 0.671160 B\n0.146705 0.293409 0.966550 B\n0.780222 0.560444 0.108556 B\n0.370986 0.741971 0.523384 B\n",
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{
"id": "mp-1046346",
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"structure_string": "Ba2 Tl1 Co2 O7\n1.0\n3.703599 0.000000 0.000000\n0.000000 3.709741 0.000000\n0.000000 0.000000 13.693633\nBa Tl Co O\n2 1 2 7\ndirect\n0.000000 0.500000 0.294642 Ba\n0.000000 0.500000 0.703730 Ba\n0.500000 0.000000 0.499251 Tl\n0.500000 0.000000 0.124434 Co\n0.500000 0.000000 0.878456 Co\n0.000000 0.500000 0.499360 O\n0.000000 0.000000 0.132441 O\n0.500000 0.500000 0.132335 O\n0.000000 0.000000 0.874364 O\n0.500000 0.500000 0.862965 O\n0.500000 0.000000 0.343406 O\n0.500000 0.000000 0.654651 O\n",
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{
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}