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{
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{
"id": "mp-972412",
"created_at": "2022-09-04T14:47:19.853313Z",
"structure_string": "Tm1 Lu1 Ir2\n1.0\n0.000000 3.371222 3.371222\n3.371222 0.000000 3.371222\n3.371222 3.371222 0.000000\nTm Lu Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"elements": [
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"volume": 76.62880498865206,
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"formula_full": "Tm1 Lu1 Ir2",
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{
"id": "mp-1219160",
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"structure_string": "Sm6 Cu8 P8 O3\n1.0\n2.775672 -13.141026 0.000000\n2.775672 13.141026 0.000000\n0.000000 0.000000 5.556831\nSm Cu P O\n6 8 8 3\ndirect\n0.314469 0.216633 0.734464 Sm\n0.783367 0.685531 0.265536 Sm\n0.216633 0.314469 0.265536 Sm\n0.685531 0.783367 0.734464 Sm\n0.500000 0.000000 0.249782 Sm\n0.000000 0.500000 0.750218 Sm\n0.346313 0.653687 0.500000 Cu\n0.844798 0.155202 0.000000 Cu\n0.846074 0.153926 0.500000 Cu\n0.346153 0.653847 0.000000 Cu\n0.153926 0.846074 0.500000 Cu\n0.653847 0.346153 0.000000 Cu\n0.653687 0.346313 0.500000 Cu\n0.155202 0.844798 0.000000 Cu\n0.140510 0.349135 0.755270 P\n0.650865 0.859490 0.244730 P\n0.349135 0.140510 0.244730 P\n0.859490 0.650865 0.755270 P\n0.457194 0.043700 0.749046 P\n0.956300 0.542806 0.250954 P\n0.043700 0.457194 0.250954 P\n0.542806 0.956300 0.749046 P\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"elements": [
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],
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"formula_full": "Sm6 Cu8 P8 O3",
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"updated_at": "2021-11-28T01:38:05.186000Z",
"spacegroup": 21
},
{
"id": "mp-1226658",
"created_at": "2022-09-04T14:47:19.857382Z",
"structure_string": "K19 Ti3 Sb29 O88\n1.0\n-0.009740 -0.011794 -10.304557\n0.004635 -10.416023 -0.011893\n-20.049102 0.005559 -2.823107\nK Ti Sb O\n19 3 29 88\ndirect\n0.205558 0.717862 0.339851 K\n0.292499 0.218299 0.159556 K\n0.794802 0.283831 0.661797 K\n0.714918 0.778438 0.845674 K\n0.640845 0.898407 0.017618 K\n0.866590 0.411362 0.480944 K\n0.368539 0.093073 0.981575 K\n0.133119 0.589302 0.519383 K\n0.001450 0.963141 0.252706 K\n0.496991 0.461900 0.249213 K\n0.993234 0.037457 0.748183 K\n0.508127 0.537182 0.750597 K\n0.801397 0.701792 0.140515 K\n0.700529 0.213880 0.352171 K\n0.199140 0.289134 0.852557 K\n0.297249 0.785049 0.649725 K\n0.394799 0.873285 0.471585 K\n0.078662 0.393444 0.024850 K\n0.605985 0.126827 0.528812 K\n0.702169 0.332658 0.076243 Ti\n0.800520 0.834147 0.422980 Ti\n0.198988 0.165795 0.576939 Ti\n0.459727 0.560300 0.067993 Sb\n0.044059 0.065472 0.433524 Sb\n0.544167 0.434256 0.933508 Sb\n0.956117 0.934229 0.566434 Sb\n0.942642 0.046388 0.068835 Sb\n0.557357 0.543909 0.430421 Sb\n0.055319 0.959199 0.928986 Sb\n0.442278 0.456567 0.569590 Sb\n0.148680 0.559227 0.185427 Sb\n0.352314 0.060709 0.315175 Sb\n0.852121 0.441715 0.816965 Sb\n0.648623 0.939339 0.684859 Sb\n0.171108 0.792336 0.077261 Sb\n0.325263 0.290410 0.426126 Sb\n0.823760 0.210377 0.925130 Sb\n0.674953 0.709614 0.573979 Sb\n0.646365 0.073132 0.190179 Sb\n0.854060 0.573631 0.308813 Sb\n0.356065 0.928644 0.809124 Sb\n0.144937 0.426812 0.691083 Sb\n0.923439 0.298706 0.192614 Sb\n0.578716 0.799643 0.307112 Sb\n0.074398 0.698232 0.809374 Sb\n0.421477 0.200122 0.692040 Sb\n0.395739 0.848890 0.169804 Sb\n0.105041 0.348486 0.330726 Sb\n0.605513 0.153149 0.829520 Sb\n0.895025 0.651460 0.670082 Sb\n0.297595 0.672079 0.925946 Sb\n0.419193 0.898715 0.344484 O\n0.081498 0.399081 0.154522 O\n0.580755 0.100688 0.655287 O\n0.916391 0.603118 0.847090 O\n0.488683 0.664258 0.368199 O\n0.013395 0.163511 0.131434 O\n0.511905 0.335219 0.630872 O\n0.990738 0.842868 0.864782 O\n0.021927 0.896535 0.113580 O\n0.474924 0.395556 0.386909 O\n0.975188 0.106582 0.885897 O\n0.524814 0.604792 0.612969 O\n0.499985 0.729915 0.103223 O\n0.996120 0.231441 0.395966 O\n0.495418 0.270427 0.895147 O\n0.003280 0.768403 0.604109 O\n0.328543 0.502905 0.143254 O\n0.172907 0.003361 0.357378 O\n0.669737 0.496063 0.856822 O\n0.827499 0.997014 0.642390 O\n0.891612 0.717708 0.369795 O\n0.609841 0.217373 0.128979 O\n0.108102 0.282202 0.630084 O\n0.411018 0.787977 0.872565 O\n0.398984 0.580617 0.497351 O\n0.102547 0.078417 0.002211 O\n0.600656 0.419976 0.502397 O\n0.901411 0.923068 0.996827 O\n0.722873 0.490694 0.378252 O\n0.777458 0.991485 0.120267 O\n0.276572 0.510007 0.621575 O\n0.224564 0.007785 0.879619 O\n0.224808 0.745114 0.176787 O\n0.275531 0.244752 0.323852 O\n0.774636 0.256231 0.822820 O\n0.724643 0.755466 0.676339 O\n0.310278 0.914971 0.088578 O\n0.188629 0.416054 0.411335 O\n0.688447 0.084363 0.910654 O\n0.810994 0.583942 0.589063 O\n0.996417 0.646348 0.240264 O\n0.504215 0.146816 0.259102 O\n0.003841 0.354559 0.760120 O\n0.494815 0.854260 0.739851 O\n0.893867 0.981873 0.397607 O\n0.609191 0.481413 0.103556 O\n0.106295 0.017784 0.602277 O\n0.390237 0.514231 0.895004 O\n0.656717 0.873183 0.385049 O\n0.843753 0.371189 0.115492 O\n0.343509 0.126425 0.614241 O\n0.148001 0.615052 0.888081 O\n0.524011 0.979902 0.139569 O\n0.977103 0.481669 0.359182 O\n0.475145 0.024013 0.858951 O\n0.022540 0.518419 0.640359 O\n0.658311 0.686295 0.477274 O\n0.843644 0.189290 0.021783 O\n0.341461 0.314214 0.522639 O\n0.166056 0.814955 0.977020 O\n0.717690 0.674142 0.270737 O\n0.784397 0.172876 0.227582 O\n0.283494 0.326681 0.727556 O\n0.224162 0.815819 0.776813 O\n0.079794 0.629752 0.100519 O\n0.422741 0.129767 0.400469 O\n0.922462 0.367906 0.899710 O\n0.577924 0.870351 0.599454 O\n0.679298 0.929909 0.250223 O\n0.821317 0.428400 0.249879 O\n0.318035 0.070143 0.749136 O\n0.177713 0.571078 0.750697 O\n0.310710 0.658357 0.023005 O\n0.186396 0.162872 0.477938 O\n0.684322 0.335677 0.977854 O\n0.813813 0.837116 0.521807 O\n0.466847 0.742554 0.238176 O\n0.035551 0.242642 0.261330 O\n0.532878 0.257578 0.760772 O\n0.968297 0.757282 0.738382 O\n0.294504 0.980140 0.232428 O\n0.206821 0.479188 0.267576 O\n0.705484 0.019834 0.767396 O\n0.794709 0.521592 0.733502 O\n0.080821 0.900186 0.481349 O\n0.419851 0.398994 0.018741 O\n0.919617 0.099532 0.518486 O\n0.571149 0.601092 0.980892 O\n",
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"elements": [
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"O"
],
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"density": 4.495844625079633,
"density_atomic": 0.06460216573878584,
"volume": 2151.6306521678607,
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"formula_full": "K19 Ti3 Sb29 O88",
"formula_reduced": "K19Ti3Sb29O88",
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"energy": -889.28719478,
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"updated_at": "2021-11-28T01:38:02.505000Z",
"spacegroup": 1
},
{
"id": "mp-981247",
"created_at": "2022-09-04T14:47:19.866997Z",
"structure_string": "Zn7 Sb8 Ru9\n1.0\n0.000000 6.005952 6.005952\n6.005952 0.000000 6.005952\n6.005952 6.005952 0.000000\nZn Sb Ru\n7 8 9\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.725990 0.274010 0.274010 Sb\n0.274010 0.725990 0.725990 Sb\n0.274010 0.725990 0.274010 Sb\n0.274010 0.274010 0.725990 Sb\n0.725990 0.274010 0.725990 Sb\n0.725990 0.725990 0.274010 Sb\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.750000 Sb\n0.123512 0.123512 0.123512 Ru\n0.123512 0.123512 0.629464 Ru\n0.629464 0.123512 0.123512 Ru\n0.123512 0.629464 0.123512 Ru\n0.876488 0.876488 0.876488 Ru\n0.876488 0.876488 0.370536 Ru\n0.876488 0.370536 0.876488 Ru\n0.370536 0.876488 0.876488 Ru\n0.500000 0.500000 0.500000 Ru\n",
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{
"id": "mp-504451",
"created_at": "2022-09-04T14:47:19.869326Z",
"structure_string": "Cs6 Mn2 Cl10\n1.0\n-4.714317 4.714317 7.491223\n4.714317 -4.714317 7.491223\n4.714317 4.714317 -7.491223\nCs Mn Cl\n6 2 10\ndirect\n0.834818 0.665182 0.500000 Cs\n0.665182 0.165182 0.830364 Cs\n0.165182 0.334818 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.334818 0.834818 0.169636 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.500000 0.500000 0.000000 Cl\n0.796985 0.015213 0.500000 Cl\n0.296985 0.796985 0.781772 Cl\n0.703015 0.203015 0.218228 Cl\n0.984787 0.484787 0.781772 Cl\n0.515213 0.296985 0.500000 Cl\n0.484787 0.703015 0.500000 Cl\n0.203015 0.984787 0.500000 Cl\n0.015213 0.515213 0.218228 Cl\n0.000000 0.000000 0.000000 Cl\n",
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"volume": 665.9632755507372,
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"formula_full": "Cs6 Mn2 Cl10",
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{
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"structure_string": "La8 Si16 P48\n1.0\n5.101217 -14.172475 0.000000\n5.101217 14.172475 0.000000\n0.000000 0.000000 10.459762\nLa Si P\n8 16 48\ndirect\n0.541264 0.458736 0.575684 La\n0.458736 0.541264 0.075684 La\n0.265874 0.734126 0.614340 La\n0.734126 0.265874 0.114340 La\n0.189751 0.810249 0.095695 La\n0.810249 0.189751 0.595695 La\n0.081092 0.918908 0.500260 La\n0.918908 0.081092 0.000260 La\n0.741384 0.580203 0.177366 Si\n0.487507 0.157444 0.718406 Si\n0.512493 0.842556 0.218406 Si\n0.842556 0.512493 0.718406 Si\n0.157444 0.487507 0.218406 Si\n0.493280 0.849885 0.885098 Si\n0.506720 0.150115 0.385098 Si\n0.150115 0.506720 0.885098 Si\n0.849885 0.493280 0.385098 Si\n0.258616 0.419797 0.677366 Si\n0.419797 0.258616 0.177366 Si\n0.580203 0.741384 0.677366 Si\n0.104209 0.237019 0.358425 Si\n0.895791 0.762981 0.858425 Si\n0.762981 0.895791 0.358425 Si\n0.237019 0.104209 0.858425 Si\n0.398461 0.931841 0.385457 P\n0.726809 0.273191 0.403245 P\n0.273191 0.726809 0.903245 P\n0.542201 0.457799 0.278278 P\n0.457799 0.542201 0.778278 P\n0.422443 0.577557 0.356222 P\n0.577557 0.422443 0.856222 P\n0.656123 0.343877 0.852966 P\n0.008724 0.300326 0.353755 P\n0.991276 0.699674 0.853755 P\n0.699674 0.991276 0.353755 P\n0.300326 0.008724 0.853755 P\n0.171059 0.229671 0.171710 P\n0.828941 0.770329 0.671710 P\n0.770329 0.828941 0.171710 P\n0.229671 0.171059 0.671710 P\n0.860902 0.547765 0.177920 P\n0.139098 0.452235 0.677920 P\n0.452235 0.139098 0.177920 P\n0.547765 0.860902 0.677920 P\n0.050160 0.534421 0.188197 P\n0.949840 0.465579 0.688197 P\n0.465579 0.949840 0.188197 P\n0.534421 0.050160 0.688197 P\n0.170779 0.415651 0.037010 P\n0.829221 0.584349 0.537010 P\n0.584349 0.829221 0.037010 P\n0.415651 0.170779 0.537010 P\n0.068159 0.601539 0.385457 P\n0.931841 0.398461 0.885457 P\n0.343877 0.656123 0.352966 P\n0.601539 0.068159 0.885457 P\n0.882239 0.798359 0.252925 P\n0.117761 0.201641 0.752925 P\n0.201641 0.117761 0.252925 P\n0.798359 0.882239 0.752925 P\n0.299797 0.393796 0.478847 P\n0.700203 0.606204 0.978847 P\n0.182377 0.817623 0.379188 P\n0.393796 0.299797 0.978847 P\n0.969028 0.030972 0.462610 P\n0.030972 0.969028 0.962610 P\n0.925155 0.074845 0.638942 P\n0.074845 0.925155 0.138942 P\n0.845271 0.154729 0.207710 P\n0.154729 0.845271 0.707710 P\n0.817623 0.182377 0.879188 P\n0.606204 0.700203 0.478847 P\n",
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"formula_full": "La8 Si16 P48",
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{
"id": "mp-1096366",
"created_at": "2022-09-04T14:47:19.895275Z",
"structure_string": "Zr2 Be1 Tc1\n1.0\n-4.969719 5.513148 8.205186\n4.969719 -5.513148 8.205186\n4.969719 5.513148 -8.205186\nZr Be Tc\n2 1 1\ndirect\n0.000000 0.273303 0.273303 Zr\n0.000000 0.726697 0.726697 Zr\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Tc\n",
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