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{
"id": "mp-706258",
"created_at": "2022-09-04T14:39:48.457464Z",
"structure_string": "Sr8 La12 Ti8 Cr12 O60\n1.0\n5.556692 0.000000 0.000000\n-0.004572 5.597727 0.000000\n-0.025920 -0.025009 39.276080\nSr La Ti Cr O\n8 12 8 12 60\ndirect\n0.009295 0.996240 0.049827 Sr\n0.008853 0.997551 0.250434 Sr\n0.009843 0.998810 0.450517 Sr\n0.010240 0.994339 0.650330 Sr\n0.011140 0.993703 0.850103 Sr\n0.491089 0.498356 0.350326 Sr\n0.491244 0.497727 0.150436 Sr\n0.492006 0.499174 0.550395 Sr\n0.489709 0.499935 0.748305 La\n0.488642 0.500017 0.948332 La\n0.510493 0.504592 0.050775 La\n0.510572 0.505482 0.250871 La\n0.510662 0.506507 0.650436 La\n0.508973 0.502146 0.450680 La\n0.511724 0.505746 0.850574 La\n0.989519 0.006292 0.150653 La\n0.989009 0.007546 0.350871 La\n0.985070 0.004398 0.550630 La\n0.986617 0.006119 0.748261 La\n0.985530 0.006246 0.947980 La\n0.999855 0.501759 0.000322 Ti\n0.999812 0.501786 0.399993 Ti\n0.000259 0.500205 0.500526 Ti\n0.000759 0.497178 0.601247 Ti\n0.000363 0.500865 0.800620 Ti\n0.499824 0.000107 0.100353 Ti\n0.499614 0.999815 0.300688 Ti\n0.000255 0.499974 0.200637 Ti\n0.000355 0.500067 0.099999 Cr\n0.999979 0.500528 0.699993 Cr\n0.999923 0.500007 0.899733 Cr\n0.499103 0.000143 0.999678 Cr\n0.499726 0.999977 0.200254 Cr\n0.499369 0.999793 0.500053 Cr\n0.499511 0.000273 0.599946 Cr\n0.498895 0.000148 0.899603 Cr\n0.499759 0.999959 0.400283 Cr\n0.498926 0.000184 0.699705 Cr\n0.499632 0.000146 0.800083 Cr\n0.000275 0.500140 0.300108 Cr\n0.995534 0.442539 0.049008 O\n0.995874 0.444402 0.249332 O\n0.996511 0.447181 0.449697 O\n0.995959 0.442251 0.649665 O\n0.995212 0.440193 0.849144 O\n0.231913 0.236823 0.192927 O\n0.236837 0.231826 0.106512 O\n0.236114 0.231382 0.306819 O\n0.231615 0.238170 0.393053 O\n0.230520 0.237729 0.592954 O\n0.231282 0.239184 0.506523 O\n0.236167 0.237623 0.709066 O\n0.235632 0.241961 0.791812 O\n0.235199 0.236430 0.908992 O\n0.235172 0.240981 0.991684 O\n0.268244 0.736817 0.293022 O\n0.265652 0.728214 0.006443 O\n0.267682 0.737382 0.092632 O\n0.263605 0.731091 0.206834 O\n0.262844 0.731741 0.406551 O\n0.262113 0.730390 0.493121 O\n0.270939 0.727491 0.693499 O\n0.262143 0.730566 0.606754 O\n0.264770 0.729330 0.806653 O\n0.272249 0.726248 0.893333 O\n0.504534 0.946157 0.349430 O\n0.504224 0.944798 0.149229 O\n0.508521 0.939641 0.550032 O\n0.503997 0.926056 0.750144 O\n0.504744 0.925909 0.950001 O\n0.497489 0.072505 0.050138 O\n0.497321 0.072502 0.250430 O\n0.497099 0.081095 0.650079 O\n0.496931 0.078357 0.449993 O\n0.496942 0.081054 0.849814 O\n0.740820 0.253765 0.106205 O\n0.746628 0.257908 0.193238 O\n0.741102 0.253510 0.306444 O\n0.746628 0.259476 0.393377 O\n0.747714 0.259184 0.593280 O\n0.746516 0.260686 0.506095 O\n0.740790 0.264071 0.791938 O\n0.736981 0.263012 0.708837 O\n0.740226 0.263466 0.991856 O\n0.735171 0.264559 0.908718 O\n0.758329 0.751498 0.006153 O\n0.754042 0.758512 0.092976 O\n0.758887 0.752801 0.206412 O\n0.753540 0.758171 0.293333 O\n0.759945 0.751698 0.493448 O\n0.757807 0.756458 0.693799 O\n0.760014 0.753919 0.406184 O\n0.760530 0.752203 0.606388 O\n0.759562 0.752390 0.806386 O\n0.759414 0.758112 0.893516 O\n0.002910 0.572449 0.150300 O\n0.002496 0.571808 0.350318 O\n0.002908 0.568959 0.549819 O\n0.004405 0.570490 0.750630 O\n0.004632 0.570897 0.950471 O\n",
"nsites": 100,
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"elements": [
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"La",
"Ti",
"Cr",
"O"
],
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"density": 5.891825123640121,
"density_atomic": 0.0818547383780959,
"volume": 1221.6763742874502,
"volume_molar": 7.35710708912547,
"formula_full": "Sr8 La12 Ti8 Cr12 O60",
"formula_reduced": "Sr2La3Ti2Cr3O15",
"formula_anonymous": "A2B2C3D3E15",
"energy": -880.0661937599999,
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"updated_at": "2021-11-28T01:34:28.121000Z",
"spacegroup": 1
},
{
"id": "mp-1245066",
"created_at": "2022-09-04T14:39:15.990032Z",
"structure_string": "Ti68 O34\n1.0\n10.575723 0.181937 0.116358\n0.179643 11.244273 -0.055250\n0.118405 -0.053362 11.554543\nTi O\n68 34\ndirect\n0.253273 0.773626 0.239864 Ti\n0.731699 0.112145 0.813613 Ti\n0.969578 0.666840 0.360027 Ti\n0.694994 0.385819 0.780092 Ti\n0.943413 0.235455 0.888435 Ti\n0.703291 0.914994 0.041670 Ti\n0.068721 0.927363 0.344872 Ti\n0.045600 0.224896 0.086101 Ti\n0.287302 0.861093 0.490877 Ti\n0.490451 0.005627 0.890297 Ti\n0.712424 0.612984 0.396443 Ti\n0.551635 0.820916 0.234593 Ti\n0.437802 0.304378 0.208394 Ti\n0.800318 0.839518 0.326572 Ti\n0.303953 0.385772 0.512937 Ti\n0.020922 0.895399 0.559895 Ti\n0.659352 0.414349 0.204186 Ti\n0.134534 0.993278 0.137881 Ti\n0.850675 0.655670 0.895786 Ti\n0.013402 0.157604 0.475015 Ti\n0.960056 0.970186 0.958706 Ti\n0.194902 0.794258 0.970928 Ti\n0.866257 0.023214 0.200392 Ti\n0.037877 0.561986 0.008443 Ti\n0.925041 0.293963 0.666936 Ti\n0.539396 0.256686 0.957073 Ti\n0.337537 0.005166 0.293492 Ti\n0.780235 0.071876 0.562122 Ti\n0.904842 0.251208 0.284134 Ti\n0.302633 0.661835 0.647303 Ti\n0.823765 0.414425 0.998090 Ti\n0.238875 0.102377 0.575047 Ti\n0.554799 0.257569 0.608357 Ti\n0.257630 0.919354 0.727872 Ti\n0.141068 0.477184 0.766299 Ti\n0.782787 0.365350 0.491601 Ti\n0.887372 0.467234 0.261899 Ti\n0.246057 0.368021 0.996792 Ti\n0.522913 0.956752 0.650729 Ti\n0.656464 0.200359 0.352362 Ti\n0.155551 0.529462 0.207736 Ti\n0.424604 0.174633 0.426992 Ti\n0.546349 0.432008 0.428575 Ti\n0.070467 0.749041 0.766556 Ti\n0.426048 0.471030 0.795385 Ti\n-0.001034 0.788337 0.147704 Ti\n0.541112 0.709650 0.021117 Ti\n0.555700 0.073434 0.166143 Ti\n0.019852 0.079825 0.712317 Ti\n0.768274 0.182332 0.069849 Ti\n0.194127 0.058130 0.921975 Ti\n0.627242 0.568284 0.624396 Ti\n0.216684 0.611914 0.417457 Ti\n0.477273 0.474026 0.035086 Ti\n0.846011 0.912070 0.739237 Ti\n0.478627 0.697195 0.456509 Ti\n0.035453 0.422888 0.460705 Ti\n0.359442 0.203720 0.783972 Ti\n0.179471 0.232143 0.290015 Ti\n0.651384 0.802560 0.802918 Ti\n0.444382 0.576955 0.244565 Ti\n0.564321 0.957902 0.413654 Ti\n0.909547 0.584121 0.627686 Ti\n0.414038 0.752427 0.831840 Ti\n0.747921 0.788772 0.560219 Ti\n0.322341 0.152233 0.079784 Ti\n0.777592 0.647395 0.143599 Ti\n0.380145 0.902126 0.065181 Ti\n0.163542 0.679364 0.095290 O\n0.323412 0.464242 0.139795 O\n0.737746 0.669961 0.708862 O\n0.684226 0.948566 0.238981 O\n0.516949 0.306686 0.779908 O\n0.458277 0.594460 0.911357 O\n0.049800 0.604467 0.501801 O\n0.414452 0.733723 0.151081 O\n0.362122 0.232681 0.597638 O\n0.177382 0.796978 0.622482 O\n0.608399 0.564683 0.116278 O\n0.027771 0.433086 0.638407 O\n0.200034 0.100828 0.405970 O\n0.286788 0.491360 0.655081 O\n0.321491 0.913238 0.893489 O\n0.206701 0.101756 0.750924 O\n0.630172 0.083689 0.987362 O\n0.018575 0.380614 0.973986 O\n0.924503 0.768514 0.638036 O\n0.743890 0.269041 0.911368 O\n0.740022 0.241683 0.658585 O\n0.001774 0.584861 0.817111 O\n0.263106 0.357702 0.826909 O\n0.710435 0.748740 0.967332 O\n0.827188 0.184863 0.429064 O\n0.417485 0.849742 0.361937 O\n0.056929 0.361994 0.234013 O\n0.385846 0.531207 0.417775 O\n0.027829 0.107263 0.246434 O\n0.924063 0.819556 0.865442 O\n0.971966 0.605454 0.184768 O\n0.329932 0.312598 0.354618 O\n0.753854 0.512909 0.874321 O\n0.588325 0.106358 0.509075 O\n",
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{
"id": "mp-1245309",
"created_at": "2022-09-04T14:46:00.156729Z",
"structure_string": "Ti68 O34\n1.0\n11.543057 0.442918 0.012085\n0.476552 10.958635 0.578111\n0.023291 0.545058 11.065886\nTi O\n68 34\ndirect\n0.173801 0.736969 0.187196 Ti\n0.706322 0.914159 0.755020 Ti\n0.822215 0.477912 0.340297 Ti\n0.902741 0.474575 0.080847 Ti\n0.034077 0.039236 0.897468 Ti\n0.668591 0.135573 0.033748 Ti\n0.063929 0.038132 0.354099 Ti\n0.274539 0.922508 0.019820 Ti\n0.285880 0.916549 0.288282 Ti\n0.465153 0.730033 0.871046 Ti\n0.956437 0.697644 0.447486 Ti\n0.437481 0.712600 0.372472 Ti\n0.422714 0.223466 0.324071 Ti\n0.046257 0.552537 0.281452 Ti\n0.241959 0.385180 0.635276 Ti\n0.447686 0.953092 0.714328 Ti\n0.439635 0.754374 0.128598 Ti\n0.215443 0.850763 0.788855 Ti\n0.819001 0.444586 0.844441 Ti\n0.865468 0.197306 0.573659 Ti\n0.846376 0.926318 0.045744 Ti\n0.439068 0.089111 0.924583 Ti\n0.953998 0.873073 0.264350 Ti\n0.266086 0.629638 0.996423 Ti\n0.011408 0.306975 0.727183 Ti\n0.699263 0.338238 0.128831 Ti\n0.621992 0.887017 -0.000036 Ti\n0.842494 0.927423 0.489648 Ti\n0.000461 0.295970 0.305296 Ti\n0.348697 0.535882 0.800811 Ti\n0.910051 0.149978 0.110366 Ti\n0.066751 0.065679 0.626045 Ti\n0.294750 0.310836 0.895423 Ti\n0.323993 0.982486 0.511326 Ti\n0.211558 0.621822 0.464914 Ti\n0.704648 0.394913 0.624739 Ti\n0.634944 0.588671 0.168140 Ti\n0.153792 0.420189 0.109215 Ti\n0.640067 0.099241 0.557161 Ti\n0.701660 0.284583 0.388694 Ti\n0.251864 0.408396 0.353368 Ti\n0.493331 0.429526 0.464952 Ti\n0.676451 0.633817 0.473917 Ti\n0.117255 0.636206 0.679902 Ti\n0.065578 0.498911 0.867142 Ti\n0.008237 0.710131 0.988296 Ti\n0.860286 0.691384 0.182965 Ti\n0.275607 0.149036 0.144347 Ti\n0.824849 0.147233 0.842814 Ti\n0.766899 0.053779 0.270679 Ti\n0.425521 0.208924 0.592232 Ti\n0.596096 0.611713 0.712155 Ti\n0.120359 0.844070 0.537494 Ti\n0.472076 0.283858 0.066650 Ti\n0.960104 0.864377 0.733400 Ti\n0.363730 0.737873 0.625987 Ti\n0.000393 0.473326 0.523668 Ti\n0.243919 0.127250 0.760001 Ti\n0.196968 0.202697 0.467832 Ti\n0.748871 0.678601 0.931344 Ti\n0.406547 0.520381 0.206270 Ti\n0.491367 0.010113 0.178113 Ti\n0.845885 0.652254 0.664461 Ti\n0.551194 0.500747 0.945832 Ti\n0.574009 0.860194 0.532734 Ti\n0.046687 0.270948 0.955500 Ti\n0.674576 0.825740 0.278623 Ti\n0.520298 0.313797 0.806442 Ti\n0.963345 0.883165 0.915733 O\n0.999819 0.309605 0.124791 O\n0.688725 0.736040 0.617375 O\n0.727411 0.497246 0.010746 O\n0.752461 0.092682 0.687188 O\n0.542743 0.439099 0.125056 O\n0.952827 0.499597 0.708904 O\n0.329606 0.972391 0.844634 O\n0.484186 0.031013 0.544704 O\n0.284243 0.568100 0.631318 O\n0.014910 0.173081 0.457841 O\n0.223726 0.547437 0.191125 O\n0.123135 0.893218 0.260078 O\n0.282414 0.798014 0.458072 O\n0.669807 0.450666 0.449117 O\n0.834745 0.303292 0.726207 O\n0.780245 0.109620 0.442929 O\n0.194931 0.270396 0.034842 O\n0.732905 0.644599 0.300012 O\n0.728445 0.003443 0.910309 O\n0.554434 0.316319 0.632859 O\n0.823444 0.773188 0.793364 O\n0.163726 0.788902 0.002361 O\n0.644811 0.437325 0.799528 O\n0.826217 0.302193 0.261721 O\n0.454299 0.915922 0.030103 O\n0.540384 0.242631 0.441417 O\n0.364376 0.544344 0.388237 O\n0.142062 0.236234 0.633857 O\n0.671898 0.973240 0.147983 O\n0.912500 0.578985 0.921488 O\n0.507834 0.661540 0.544198 O\n0.796686 0.256981 0.986883 O\n0.370525 0.064481 0.300254 O\n",
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{
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"id": "mp-1200026",
"created_at": "2022-09-04T14:42:17.492164Z",
"structure_string": "Dy18 C18 O72\n1.0\n6.042665 -10.466203 0.000000\n6.042665 10.466203 0.000000\n0.000000 0.000000 9.672821\nDy C O\n18 18 72\ndirect\n0.557979 0.102352 0.256470 Dy\n0.544373 0.442021 0.256470 Dy\n0.897648 0.455627 0.256470 Dy\n0.557979 0.102352 0.743530 Dy\n0.544373 0.442021 0.743530 Dy\n0.897648 0.455627 0.743530 Dy\n0.888054 0.118530 0.239004 Dy\n0.230476 0.111946 0.239004 Dy\n0.881470 0.769524 0.239004 Dy\n0.888054 0.118530 0.760996 Dy\n0.230476 0.111946 0.760996 Dy\n0.881470 0.769524 0.760996 Dy\n0.222379 0.785557 0.257486 Dy\n0.563178 0.777621 0.257486 Dy\n0.214443 0.436822 0.257486 Dy\n0.222379 0.785557 0.742514 Dy\n0.563178 0.777621 0.742514 Dy\n0.214443 0.436822 0.742514 Dy\n0.799202 0.817987 0.500000 C\n0.018785 0.200798 0.500000 C\n0.182013 0.981215 0.500000 C\n0.764779 0.226998 0.500000 C\n0.462219 0.235221 0.500000 C\n0.773002 0.537781 0.500000 C\n0.449141 0.871472 0.500000 C\n0.422331 0.550859 0.500000 C\n0.128528 0.577669 0.500000 C\n0.796599 0.887219 0.000000 C\n0.090620 0.203401 0.000000 C\n0.112781 0.909380 0.000000 C\n0.511210 0.860923 0.000000 C\n0.349713 0.488790 0.000000 C\n0.139077 0.650287 0.000000 C\n0.694263 0.161919 0.000000 C\n0.467656 0.305737 0.000000 C\n0.838081 0.532344 0.000000 C\n0.905367 0.815911 0.500000 O\n0.910544 0.094633 0.500000 O\n0.184089 0.089456 0.500000 O\n0.748270 0.817767 0.383298 O\n0.069497 0.251730 0.383298 O\n0.182233 0.930503 0.383298 O\n0.748270 0.817767 0.616702 O\n0.069497 0.251730 0.616702 O\n0.182233 0.930503 0.616702 O\n0.641281 0.159420 0.500000 O\n0.518140 0.358719 0.500000 O\n0.840580 0.481860 0.500000 O\n0.824888 0.259737 0.383247 O\n0.434848 0.175112 0.383247 O\n0.740263 0.565152 0.383247 O\n0.824888 0.259737 0.616753 O\n0.434848 0.175112 0.616753 O\n0.740263 0.565152 0.616753 O\n0.504846 0.803881 0.500000 O\n0.299035 0.495154 0.500000 O\n0.196119 0.700965 0.500000 O\n0.421835 0.905017 0.383844 O\n0.483182 0.578165 0.383844 O\n0.094983 0.516818 0.383844 O\n0.421835 0.905017 0.616156 O\n0.483182 0.578165 0.616156 O\n0.094983 0.516818 0.616156 O\n0.859213 0.826187 0.000000 O\n0.966975 0.140787 0.000000 O\n0.173813 0.033025 0.000000 O\n0.766395 0.916721 0.883057 O\n0.150326 0.233605 0.883057 O\n0.083279 0.849674 0.883057 O\n0.766395 0.916721 0.116943 O\n0.150326 0.233605 0.116943 O\n0.083279 0.849674 0.116943 O\n0.516395 0.755943 0.000000 O\n0.239548 0.483605 0.000000 O\n0.244057 0.760452 0.000000 O\n0.510502 0.910490 0.882370 O\n0.399988 0.489498 0.882370 O\n0.089510 0.600012 0.882370 O\n0.510502 0.910490 0.117630 O\n0.399988 0.489498 0.117630 O\n0.089510 0.600012 0.117630 O\n0.584591 0.156487 0.000000 O\n0.571896 0.415409 0.000000 O\n0.843513 0.428104 0.000000 O\n0.745047 0.162127 0.883195 O\n0.417081 0.254953 0.883195 O\n0.837873 0.582919 0.883195 O\n0.745047 0.162127 0.116805 O\n0.417081 0.254953 0.116805 O\n0.837873 0.582919 0.116805 O\n0.666667 0.333333 0.243929 O\n0.666667 0.333333 0.756071 O\n0.000000 0.000000 0.256013 O\n0.000000 0.000000 0.743987 O\n0.333333 0.666667 0.248111 O\n0.333333 0.666667 0.751889 O\n0.343226 0.001740 0.192572 O\n0.658514 0.656774 0.192572 O\n0.998260 0.341486 0.192572 O\n0.343226 0.001740 0.807428 O\n0.658514 0.656774 0.807428 O\n0.998260 0.341486 0.807428 O\n0.002761 0.678272 0.309549 O\n0.675511 0.997239 0.309549 O\n0.321728 0.324489 0.309549 O\n0.002761 0.678272 0.690451 O\n0.675511 0.997239 0.690451 O\n0.321728 0.324489 0.690451 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Dy",
"C",
"O"
],
"chemical_system": "C-Dy-O",
"density": 5.826721771412304,
"density_atomic": 0.08827199394468259,
"volume": 1223.4911116619883,
"volume_molar": 6.8222552713309,
"formula_full": "Dy18 C18 O72",
"formula_reduced": "DyCO4",
"formula_anonymous": "ABC4",
"energy": -878.5928706899999,
"energy_per_atom": -8.135119173055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.12887069,
"band_gap": 0.1064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.00003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.673000Z",
"spacegroup": 174
}
]
}