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{
"id": "mp-13634",
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"structure_string": "Cs2 Li1 Al3 F12\n1.0\n6.283424 -3.545720 0.000000\n6.283424 3.545720 0.000000\n4.282583 0.000000 5.806292\nCs Li Al F\n2 1 3 12\ndirect\n0.627330 0.627330 0.627330 Cs\n0.372670 0.372670 0.372670 Cs\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.930181 0.306520 0.306520 F\n0.071657 0.071657 0.650543 F\n0.071657 0.650543 0.071657 F\n0.928343 0.349457 0.928343 F\n0.928343 0.928343 0.349457 F\n0.650543 0.071657 0.071657 F\n0.306520 0.306520 0.930181 F\n0.306520 0.930181 0.306520 F\n0.693480 0.069819 0.693480 F\n0.069819 0.693480 0.693480 F\n0.693480 0.693480 0.069819 F\n0.349457 0.928343 0.928343 F\n",
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{
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"structure_string": "Tb24 Co14\n1.0\n11.303598 0.000000 0.000000\n0.000000 8.318907 0.000000\n0.000000 6.430913 9.023400\nTb Co\n24 14\ndirect\n0.705600 0.233864 0.539213 Tb\n0.205600 0.766136 0.960787 Tb\n0.840425 0.502021 0.658437 Tb\n0.340425 0.497979 0.841563 Tb\n0.159575 0.497979 0.341563 Tb\n0.659575 0.502021 0.158437 Tb\n0.003555 0.841888 0.353528 Tb\n0.503555 0.158112 0.146472 Tb\n0.996445 0.158112 0.646472 Tb\n0.496445 0.841888 0.853528 Tb\n0.794400 0.233864 0.039213 Tb\n0.294400 0.766136 0.460787 Tb\n0.928514 0.767853 0.085623 Tb\n0.428514 0.232147 0.414377 Tb\n0.071486 0.232147 0.914377 Tb\n0.571486 0.767853 0.585623 Tb\n0.300831 0.248614 0.676385 Tb\n0.800831 0.751386 0.823615 Tb\n0.699169 0.751386 0.323615 Tb\n0.199169 0.248614 0.176385 Tb\n0.930334 0.262122 0.308734 Tb\n0.430334 0.737878 0.191266 Tb\n0.069666 0.737878 0.691266 Tb\n0.569666 0.262122 0.808734 Tb\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.678390 0.906023 0.027662 Co\n0.178390 0.093977 0.472338 Co\n0.321610 0.093977 0.972338 Co\n0.821610 0.906023 0.527662 Co\n0.400331 0.495590 0.099730 Co\n0.900331 0.504410 0.400270 Co\n0.599669 0.504410 0.900270 Co\n0.099669 0.495590 0.599730 Co\n0.810798 0.098885 0.841086 Co\n0.310798 0.901115 0.658914 Co\n0.189202 0.901115 0.158914 Co\n0.689202 0.098885 0.341086 Co\n",
"nsites": 38,
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"elements": [
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"density": 9.079163902835027,
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"volume": 848.5026105308146,
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"formula_full": "Tb24 Co14",
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"spacegroup": 14
},
{
"id": "mp-758746",
"created_at": "2022-09-04T14:44:28.779874Z",
"structure_string": "Li6 Nb1 Cr3 P6 O24\n1.0\n8.626308 0.000000 0.000000\n4.049995 7.624006 0.000000\n4.085947 2.587188 7.288527\nLi Nb Cr P O\n6 1 3 6 24\ndirect\n0.991623 0.971845 0.996759 Li\n0.852352 0.254581 0.641039 Li\n0.490605 0.524474 0.510217 Li\n0.161368 0.698541 0.353975 Li\n0.705887 0.350405 0.162673 Li\n0.348615 0.169767 0.698752 Li\n0.149147 0.145910 0.149041 Nb\n0.852460 0.857901 0.861332 Cr\n0.639735 0.641470 0.646245 Cr\n0.351504 0.348645 0.344658 Cr\n0.250942 0.944283 0.563383 P\n0.941058 0.560907 0.255332 P\n0.564372 0.251644 0.944032 P\n0.461386 0.747707 0.037912 P\n0.035149 0.463734 0.751559 P\n0.749220 0.041740 0.468225 P\n0.712542 0.869462 0.505317 O\n0.486531 0.707351 0.874888 O\n0.084486 0.934311 0.741514 O\n0.879856 0.470874 0.704016 O\n0.409238 0.759173 0.571971 O\n0.192779 0.989582 0.396436 O\n0.914959 0.746559 0.096915 O\n0.761804 0.550823 0.421961 O\n0.571681 0.406681 0.752810 O\n0.615129 0.808787 0.008132 O\n0.265240 0.903808 0.075002 O\n0.983367 0.624525 0.810721 O\n0.990803 0.393061 0.195533 O\n0.753058 0.095623 0.912951 O\n0.397716 0.189460 0.995124 O\n0.443230 0.581983 0.223408 O\n0.222161 0.453219 0.594781 O\n0.071694 0.268851 0.910996 O\n0.805653 0.026877 0.618853 O\n0.585232 0.225551 0.442676 O\n0.098105 0.534562 0.311250 O\n0.906399 0.071396 0.275294 O\n0.549706 0.308100 0.090328 O\n0.304204 0.105823 0.532987 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.08344725104070773,
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"formula_full": "Li6 Nb1 Cr3 P6 O24",
"formula_reduced": "Li6NbCr3(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1044634",
"created_at": "2022-09-04T14:44:28.781277Z",
"structure_string": "Ca4 Ti8 P8 O32\n1.0\n2.519228 8.776690 0.000000\n-2.519228 8.776690 0.000000\n0.000000 8.070958 14.998328\nCa Ti P O\n4 8 8 32\ndirect\n0.474535 0.831093 0.859128 Ca\n0.168907 0.525465 0.640872 Ca\n0.831093 0.474535 0.359128 Ca\n0.525465 0.168907 0.140872 Ca\n0.193249 0.616758 0.955646 Ti\n0.383242 0.806751 0.544354 Ti\n0.806751 0.383242 0.044354 Ti\n0.500000 0.000000 0.000000 Ti\n0.616758 0.193249 0.455646 Ti\n0.678058 0.321942 0.250000 Ti\n0.321942 0.678058 0.750000 Ti\n0.000000 0.500000 0.500000 Ti\n0.042258 0.519906 0.863484 P\n0.766679 0.199485 0.611853 P\n0.957742 0.480094 0.136516 P\n0.199485 0.766679 0.111853 P\n0.519906 0.042258 0.363484 P\n0.480094 0.957742 0.636516 P\n0.233321 0.800515 0.388147 P\n0.800515 0.233321 0.888147 P\n0.700254 0.800460 0.109686 O\n0.818776 0.335786 0.930801 O\n0.800460 0.700254 0.609686 O\n0.802509 0.357771 0.541083 O\n0.202438 0.355402 0.055944 O\n0.552044 0.348053 0.693500 O\n0.642229 0.197491 0.958917 O\n0.893572 0.061387 0.137675 O\n0.197491 0.642229 0.458917 O\n0.664214 0.181224 0.569199 O\n0.892730 0.357969 0.148769 O\n0.611069 0.937094 0.282877 O\n0.181224 0.664214 0.069199 O\n0.061387 0.893572 0.637675 O\n0.299746 0.199540 0.890314 O\n0.107270 0.642031 0.851231 O\n0.937094 0.611069 0.782877 O\n0.357771 0.802509 0.041083 O\n0.357969 0.892730 0.648769 O\n0.388931 0.062906 0.717123 O\n0.938613 0.106428 0.362325 O\n0.355402 0.202438 0.555944 O\n0.106428 0.938613 0.862325 O\n0.348053 0.552044 0.193500 O\n0.335786 0.818776 0.430801 O\n0.199540 0.299746 0.390314 O\n0.062906 0.388931 0.217123 O\n0.644598 0.797562 0.444056 O\n0.797562 0.644598 0.944056 O\n0.651947 0.447956 0.806500 O\n0.447956 0.651947 0.306500 O\n0.642031 0.107270 0.351231 O\n",
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"volume": 663.2405584037949,
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"formula_full": "Ca4 Ti8 P8 O32",
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{
"id": "mp-1364006",
"created_at": "2022-09-04T14:44:28.783055Z",
"structure_string": "Mn8 P14 O48\n1.0\n10.172512 0.000000 0.000000\n-3.030138 10.210748 0.000000\n-3.396258 -5.221248 8.767390\nMn P O\n8 14 48\ndirect\n0.498215 0.110403 0.743659 Mn\n0.987873 0.617462 0.077106 Mn\n0.486415 0.336054 0.893405 Mn\n0.003272 0.178152 0.416051 Mn\n0.996728 0.821848 0.583949 Mn\n0.513585 0.663946 0.106595 Mn\n0.012127 0.382538 0.922894 Mn\n0.501785 0.889597 0.256341 Mn\n0.223607 0.205922 0.768618 P\n0.803741 0.387101 0.436736 P\n0.801376 0.061249 0.262163 P\n0.776393 0.794078 0.231382 P\n0.737038 0.982745 0.756967 P\n0.744800 0.608106 0.528591 P\n0.269480 0.817756 0.112267 P\n0.246563 0.444960 0.051479 P\n0.753437 0.555040 0.948521 P\n0.730520 0.182244 0.887733 P\n0.255200 0.391894 0.471409 P\n0.262962 0.017255 0.243033 P\n0.198624 0.938751 0.737837 P\n0.196259 0.612899 0.563264 P\n0.129657 0.791487 0.879638 O\n0.380783 0.027571 0.662125 O\n0.889432 0.761740 0.133353 O\n0.367207 0.936499 0.945210 O\n0.623373 0.284682 0.547012 O\n0.827522 0.448078 0.275264 O\n0.339923 0.413217 0.926501 O\n0.844825 0.531519 0.466421 O\n0.357668 0.199231 0.803696 O\n0.631211 0.024124 0.693749 O\n0.685722 0.668894 0.409063 O\n0.869374 0.952319 0.215376 O\n0.840306 0.072046 0.382521 O\n0.125144 0.482223 0.006326 O\n0.597769 0.494981 0.678553 O\n0.909014 0.320351 0.463548 O\n0.134123 0.676838 0.153633 O\n0.651248 0.835190 0.902232 O\n0.812123 0.113586 0.791530 O\n0.878074 0.998183 0.626824 O\n0.852141 0.747419 0.516901 O\n0.618408 0.221706 0.825316 O\n0.156153 0.299419 0.207339 O\n0.644776 0.421693 0.951591 O\n0.355224 0.578307 0.048409 O\n0.843847 0.700581 0.792661 O\n0.381592 0.778294 0.174684 O\n0.147859 0.252581 0.483099 O\n0.121926 0.001817 0.373176 O\n0.187877 0.886414 0.208470 O\n0.348752 0.164810 0.097768 O\n0.865877 0.323162 0.846367 O\n0.090986 0.679649 0.536452 O\n0.402231 0.505019 0.321447 O\n0.874856 0.517777 0.993674 O\n0.159694 0.927954 0.617479 O\n0.130626 0.047681 0.784624 O\n0.314278 0.331106 0.590937 O\n0.368789 0.975876 0.306251 O\n0.642332 0.800769 0.196304 O\n0.155175 0.468481 0.533579 O\n0.660077 0.586783 0.073499 O\n0.172478 0.551922 0.724736 O\n0.376627 0.715318 0.452988 O\n0.632793 0.063501 0.054790 O\n0.110568 0.238260 0.866647 O\n0.619217 0.972429 0.337875 O\n0.870343 0.208513 0.120362 O\n",
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"formula_full": "Mn8 P14 O48",
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{
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"structure_string": "Ba2 Sr2 Tm8 O16\n1.0\n0.000000 -3.405217 0.000000\n-10.259629 0.000000 0.000000\n0.000000 0.000000 -11.984779\nBa Sr Tm O\n2 2 8 16\ndirect\n0.750000 0.746586 0.149313 Ba\n0.750000 0.246586 0.350687 Ba\n0.250000 0.253906 0.851298 Sr\n0.250000 0.753906 0.648702 Sr\n0.750000 0.076485 0.612010 Tm\n0.750000 0.576485 0.887990 Tm\n0.250000 0.920693 0.394282 Tm\n0.250000 0.420693 0.105718 Tm\n0.750000 0.074924 0.107869 Tm\n0.750000 0.574924 0.392131 Tm\n0.250000 0.928460 0.885263 Tm\n0.250000 0.428460 0.614737 Tm\n0.750000 0.980559 0.284165 O\n0.750000 0.480559 0.215835 O\n0.250000 0.016852 0.717276 O\n0.250000 0.516852 0.782724 O\n0.750000 0.378569 0.977181 O\n0.750000 0.878569 0.522819 O\n0.250000 0.613560 0.014692 O\n0.250000 0.113560 0.485308 O\n0.750000 0.076518 0.921566 O\n0.750000 0.576518 0.578434 O\n0.250000 0.932822 0.071137 O\n0.250000 0.432822 0.428863 O\n0.750000 0.290474 0.666978 O\n0.750000 0.790474 0.833022 O\n0.250000 0.709592 0.341376 O\n0.250000 0.209592 0.158624 O\n",
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{
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