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{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
"structure_string": "Yb4 Si16 H144 C48 N8 Cl4\n1.0\n9.532482 0.000000 0.000000\n-4.325584 11.746872 0.000000\n-2.225826 -3.536439 25.595315\nYb Si H C N Cl\n4 16 144 48 8 4\ndirect\n0.909418 0.307329 0.176052 Yb\n0.090582 0.692671 0.823948 Yb\n0.136279 0.345470 0.320621 Yb\n0.863721 0.654530 0.679379 Yb\n0.861545 0.082257 0.089658 Si\n0.138455 0.917743 0.910342 Si\n0.638427 0.017237 0.171874 Si\n0.361573 0.982763 0.828126 Si\n0.995666 0.575029 0.135493 Si\n0.004334 0.424971 0.864507 Si\n0.660811 0.415447 0.103170 Si\n0.339189 0.584553 0.896830 Si\n0.497121 0.500845 0.355979 Si\n0.502879 0.499155 0.644021 Si\n0.314515 0.659216 0.366622 Si\n0.685485 0.340784 0.633378 Si\n0.958851 0.222884 0.421203 Si\n0.041149 0.777116 0.578797 Si\n0.087973 0.060730 0.360501 Si\n0.912027 0.939269 0.639499 Si\n0.954764 0.287521 0.067757 H\n0.045236 0.712479 0.932243 H\n0.099914 0.257619 0.106381 H\n0.900086 0.742381 0.893619 H\n0.050405 0.203400 0.039514 H\n0.949595 0.796600 0.960486 H\n0.912921 0.915018 0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 H\n0.900362 0.729531 0.169030 H\n0.099638 0.270469 0.830970 H\n0.203546 0.490548 0.134545 H\n0.796454 0.509452 0.865455 H\n0.269219 0.635784 0.163297 H\n0.730781 0.364216 0.836703 H\n0.173185 0.527548 0.199550 H\n0.826815 0.472452 0.800450 H\n0.084400 0.600185 0.046903 H\n0.915600 0.399815 0.953097 H\n0.909378 0.620599 0.048824 H\n0.090622 0.379401 0.951176 H\n0.078632 0.730089 0.079514 H\n0.921368 0.269911 0.920486 H\n0.684640 0.616280 0.087829 H\n0.315360 0.383720 0.912171 H\n0.495212 0.519956 0.075356 H\n0.504788 0.480044 0.924644 H\n0.580105 0.575300 0.140745 H\n0.419895 0.424700 0.859255 H\n0.550406 0.225566 0.135264 H\n0.449594 0.774434 0.864736 H\n0.505531 0.331533 0.174985 H\n0.494469 0.668467 0.825015 H\n0.412372 0.278040 0.110557 H\n0.587628 0.721960 0.889443 H\n0.695267 0.391120 0.006192 H\n0.304733 0.608880 0.993808 H\n0.635687 0.257685 0.032136 H\n0.364313 0.742315 0.967864 H\n0.505649 0.328144 0.019536 H\n0.494351 0.671856 0.980464 H\n0.410631 0.290162 0.367572 H\n0.589369 0.709838 0.632428 H\n0.386999 0.304842 0.299362 H\n0.613001 0.695158 0.700638 H\n0.566860 0.333574 0.332098 H\n0.433140 0.666426 0.667902 H\n0.622008 0.467073 0.438534 H\n0.377992 0.532927 0.561466 H\n0.723088 0.604892 0.421745 H\n0.276912 0.395108 0.578255 H\n0.556087 0.582136 0.451761 H\n0.443913 0.417864 0.548239 H\n0.569012 0.566396 0.269822 H\n0.430988 0.433604 0.730178 H\n0.681650 0.669294 0.323398 H\n0.318350 0.330706 0.676602 H\n0.716019 0.540013 0.307365 H\n0.283981 0.459987 0.692635 H\n0.516626 0.752210 0.443667 H\n0.483374 0.247790 0.556333 H\n0.366780 0.806112 0.444566 H\n0.633220 0.193888 0.555434 H\n0.343355 0.669417 0.464340 H\n0.656645 0.330583 0.535660 H\n0.049181 0.616480 0.388086 H\n0.950819 0.383520 0.611914 H\n0.119462 0.745500 0.360162 H\n0.880538 0.254500 0.639838 H\n0.053307 0.610762 0.319508 H\n0.946693 0.389238 0.680492 H\n0.536903 0.771311 0.323229 H\n0.463097 0.228689 0.676771 H\n0.364992 0.730257 0.280899 H\n0.635008 0.269743 0.719101 H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 H\n0.744912 0.903512 0.711225 H\n0.146192 0.949263 0.287911 H\n0.853808 0.050737 0.712089 H\n0.062319 0.042011 0.261775 H\n0.937681 0.957989 0.738225 H\n0.003318 0.221476 0.075234 C\n0.996682 0.778524 0.924766 C\n0.974218 0.987317 0.103210 C\n0.025782 0.012683 0.896790 C\n0.726974 0.014848 0.027593 C\n0.273026 0.985152 0.972407 C\n0.459637 0.937828 0.125403 C\n0.540363 0.062172 0.874597 C\n0.584414 0.084710 0.231485 C\n0.415586 0.915290 0.768515 C\n0.700361 0.901688 0.197393 C\n0.299639 0.098312 0.802607 C\n0.980460 0.691757 0.184607 C\n0.019540 0.308243 0.815393 C\n0.174746 0.553082 0.160107 C\n0.825254 0.446918 0.839893 C\n0.019117 0.636333 0.071425 C\n0.980883 0.363667 0.928575 C\n0.600992 0.544430 0.102119 C\n0.399008 0.455570 0.897881 C\n0.521753 0.303481 0.135270 C\n0.478247 0.696519 0.864730 C\n0.624342 0.342061 0.033173 C\n0.375658 0.657939 0.966827 C\n0.457512 0.342429 0.337220 C\n0.542488 0.657571 0.662780 C\n0.609704 0.543138 0.423652 C\n0.390296 0.456862 0.576348 C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Yb",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Yb",
"density": 1.2265679668781821,
"density_atomic": 0.07815545741993121,
"volume": 2866.082643422358,
"volume_molar": 7.705336209143897,
"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
"formula_reduced": "YbSi4H36C12N2Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1169.32683491,
"energy_per_atom": -5.2202090844196425,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1163.98283491,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.2364077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.236000Z",
"spacegroup": 2
},
{
"id": "mp-633668",
"created_at": "2022-09-04T14:47:11.121125Z",
"structure_string": "K23 Na8 Cd12 In48\n1.0\n8.791908 -15.228031 0.000000\n8.791908 15.228031 0.000000\n0.000000 0.000000 10.691925\nK Na Cd In\n23 8 12 48\ndirect\n0.791350 0.208650 0.695612 K\n0.000000 0.369628 0.500000 K\n0.582699 0.791350 0.695612 K\n0.791350 0.582699 0.695612 K\n0.630372 0.000000 0.500000 K\n0.666667 0.333333 0.198872 K\n0.208650 0.791350 0.304388 K\n0.630372 0.630372 0.500000 K\n0.333333 0.666667 0.801128 K\n0.208650 0.417301 0.695612 K\n0.791350 0.582699 0.304388 K\n0.208650 0.791350 0.695612 K\n0.369628 0.369628 0.500000 K\n0.666667 0.333333 0.801128 K\n0.417301 0.208650 0.695612 K\n0.333333 0.666667 0.198872 K\n0.582699 0.791350 0.304388 K\n0.791350 0.208650 0.304388 K\n0.369628 0.000000 0.500000 K\n0.000000 0.630372 0.500000 K\n0.208650 0.417301 0.304388 K\n0.000000 0.000000 0.000000 K\n0.417301 0.208650 0.304388 K\n0.861426 0.722853 0.000000 Na\n0.000000 0.000000 0.653621 Na\n0.138574 0.277147 0.000000 Na\n0.861426 0.138574 0.000000 Na\n0.722853 0.861426 0.000000 Na\n0.000000 0.000000 0.346379 Na\n0.138574 0.861426 0.000000 Na\n0.277147 0.138574 0.000000 Na\n0.812797 0.000000 0.254014 Cd\n0.187203 0.000000 0.745986 Cd\n0.812797 0.000000 0.745986 Cd\n0.812797 0.812797 0.254014 Cd\n0.187203 0.000000 0.254014 Cd\n0.000000 0.187203 0.254014 Cd\n0.187203 0.187203 0.254014 Cd\n0.000000 0.812797 0.745986 Cd\n0.000000 0.187203 0.745986 Cd\n0.187203 0.187203 0.745986 Cd\n0.812797 0.812797 0.745986 Cd\n0.000000 0.812797 0.254014 Cd\n0.000000 0.352083 0.851927 In\n0.333188 0.493321 0.000000 In\n0.647917 0.000000 0.851927 In\n0.449556 0.550444 0.250538 In\n0.839867 0.333188 0.000000 In\n0.100887 0.550444 0.250538 In\n0.550444 0.100887 0.250538 In\n0.899113 0.449556 0.250538 In\n0.899113 0.449556 0.749462 In\n0.352083 0.000000 0.148073 In\n0.493321 0.333188 0.000000 In\n0.000000 0.647917 0.148073 In\n0.666812 0.160133 0.000000 In\n0.493321 0.160133 0.000000 In\n0.449556 0.899113 0.749462 In\n0.212366 0.606183 0.500000 In\n0.893483 0.786965 0.500000 In\n0.449556 0.550444 0.749462 In\n0.647917 0.647917 0.851927 In\n0.000000 0.352083 0.148073 In\n0.352083 0.352083 0.851927 In\n0.647917 0.000000 0.148073 In\n0.333188 0.839867 0.000000 In\n0.786965 0.893483 0.500000 In\n0.647917 0.647917 0.148073 In\n0.106517 0.213035 0.500000 In\n0.606183 0.393817 0.500000 In\n0.000000 0.647917 0.851927 In\n0.213035 0.106517 0.500000 In\n0.506679 0.666812 0.000000 In\n0.550444 0.449556 0.250538 In\n0.160133 0.666812 0.000000 In\n0.352083 0.000000 0.851927 In\n0.449556 0.899113 0.250538 In\n0.893483 0.106517 0.500000 In\n0.506679 0.839867 0.000000 In\n0.839867 0.506679 0.000000 In\n0.550444 0.100887 0.749462 In\n0.393817 0.606183 0.500000 In\n0.666812 0.506679 0.000000 In\n0.100887 0.550444 0.749462 In\n0.160133 0.493321 0.000000 In\n0.606183 0.212366 0.500000 In\n0.352083 0.352083 0.148073 In\n0.106517 0.893483 0.500000 In\n0.550444 0.449556 0.749462 In\n0.787634 0.393817 0.500000 In\n0.393817 0.787634 0.500000 In\n",
"nsites": 91,
"nelements": 4,
"elements": [
"K",
"Na",
"Cd",
"In"
],
"chemical_system": "Cd-In-K-Na",
"density": 4.607245766464964,
"density_atomic": 0.031785467677084456,
"volume": 2862.94356038706,
"volume_molar": 18.946207811633446,
"formula_full": "K23 Na8 Cd12 In48",
"formula_reduced": "K23Na8(CdIn4)12",
"formula_anonymous": "A8B12C23D48",
"energy": -193.05284808,
"energy_per_atom": -2.1214598690109887,
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"energy_uncorrected": -193.05284808,
"band_gap": 0.0,
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"total_magnetization": 0.1104499,
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"updated_at": "2021-11-28T01:37:53.628000Z",
"spacegroup": 191
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 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Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 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{
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{
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"structure_string": "Ce4 P16 Cl52 O52\n1.0\n14.945837 0.000000 0.000000\n0.000000 11.335033 0.000000\n0.000000 9.332395 16.870251\nCe P Cl O\n4 16 52 52\ndirect\n0.201947 0.400709 0.534839 Ce\n0.701947 0.599291 0.965161 Ce\n0.798053 0.599291 0.465161 Ce\n0.298053 0.400709 0.034839 Ce\n0.353051 0.581312 0.340903 P\n0.887505 0.773104 0.584407 P\n0.537906 0.345248 0.121341 P\n0.037906 0.654752 0.378659 P\n0.962094 0.345248 0.621341 P\n0.387505 0.226896 0.915593 P\n0.612495 0.773104 0.084407 P\n0.894468 0.855379 0.950232 P\n0.146949 0.581312 0.840903 P\n0.646949 0.418688 0.659097 P\n0.112495 0.226896 0.415593 P\n0.853051 0.418688 0.159097 P\n0.462094 0.654752 0.878659 P\n0.105532 0.144621 0.049768 P\n0.394468 0.144621 0.549768 P\n0.605532 0.855379 0.450232 P\n0.544401 0.326687 0.231681 Cl\n0.491442 0.897451 0.389951 Cl\n0.358672 0.354334 0.803424 Cl\n0.427994 0.184703 0.439617 Cl\n0.779066 0.841863 0.283193 Cl\n0.979771 0.428450 0.124049 Cl\n0.991442 0.102549 0.110049 Cl\n0.141328 0.354334 0.303424 Cl\n0.286969 0.648023 0.555853 Cl\n0.318932 0.775526 0.292205 Cl\n0.934841 0.156129 0.642279 Cl\n0.927994 0.815297 0.060383 Cl\n0.356803 0.537762 0.252498 Cl\n0.065159 0.843871 0.357721 Cl\n0.713031 0.351977 0.444147 Cl\n0.565159 0.156129 0.142279 Cl\n0.979282 0.224504 0.421824 Cl\n0.329732 0.969315 0.594121 Cl\n0.072006 0.184703 0.939617 Cl\n0.479282 0.775496 0.078176 Cl\n0.520229 0.428450 0.624049 Cl\n0.020718 0.775496 0.578176 Cl\n0.508558 0.102549 0.610049 Cl\n0.520718 0.224504 0.921824 Cl\n0.213031 0.648023 0.055853 Cl\n0.856803 0.462238 0.247502 Cl\n0.818932 0.224474 0.207795 Cl\n0.829732 0.030685 0.905879 Cl\n0.670268 0.030685 0.405879 Cl\n0.143197 0.537762 0.752498 Cl\n0.681068 0.224474 0.707795 Cl\n0.279066 0.158137 0.216807 Cl\n0.220934 0.158137 0.716807 Cl\n0.020229 0.571550 0.875951 Cl\n0.572006 0.815297 0.560383 Cl\n0.955599 0.326687 0.731681 Cl\n0.170268 0.969315 0.094121 Cl\n0.348494 0.047164 0.932397 Cl\n0.008558 0.897451 0.889951 Cl\n0.455599 0.673313 0.768319 Cl\n0.643197 0.462238 0.747502 Cl\n0.044401 0.673313 0.268319 Cl\n0.181068 0.775526 0.792205 Cl\n0.720934 0.841863 0.783193 Cl\n0.151506 0.047164 0.432397 Cl\n0.786969 0.351977 0.944147 Cl\n0.479771 0.571550 0.375951 Cl\n0.651506 0.952836 0.067603 Cl\n0.641328 0.645666 0.196576 Cl\n0.848494 0.952836 0.567603 Cl\n0.858672 0.645666 0.696576 Cl\n0.434841 0.843871 0.857721 Cl\n0.656121 0.743723 0.449250 O\n0.173027 0.633227 0.127566 O\n0.342994 0.123970 0.279458 O\n0.343879 0.256277 0.550750 O\n0.210163 0.785940 0.993755 O\n0.254812 0.304755 0.180663 O\n0.692644 0.401409 0.929781 O\n0.887081 0.436323 0.573502 O\n0.699518 0.923279 0.254976 O\n0.333212 0.559216 0.529444 O\n0.387081 0.563677 0.926498 O\n0.657006 0.876030 0.720542 O\n0.791642 0.509570 0.095198 O\n0.112919 0.563677 0.426498 O\n0.710163 0.214060 0.506245 O\n0.192644 0.598591 0.570219 O\n0.443824 0.381118 0.091321 O\n0.300482 0.076721 0.745024 O\n0.157006 0.123970 0.779458 O\n0.807356 0.401409 0.429781 O\n0.180605 0.144755 0.650467 O\n0.199518 0.076721 0.245024 O\n0.673027 0.366773 0.372434 O\n0.833212 0.440784 0.970556 O\n0.346029 0.260485 0.973829 O\n0.307356 0.598591 0.070219 O\n0.653971 0.739515 0.026171 O\n0.745188 0.695245 0.819337 O\n0.289837 0.785940 0.493755 O\n0.666788 0.440784 0.470556 O\n0.789837 0.214060 0.006245 O\n0.800482 0.923279 0.754976 O\n0.754812 0.695245 0.319337 O\n0.708358 0.509570 0.595198 O\n0.843879 0.743723 0.949250 O\n0.153971 0.260485 0.473829 O\n0.166788 0.559216 0.029444 O\n0.245188 0.304755 0.680663 O\n0.056176 0.381118 0.591321 O\n0.319395 0.144755 0.150467 O\n0.156121 0.256277 0.050750 O\n0.291642 0.490430 0.404802 O\n0.826973 0.366773 0.872434 O\n0.208358 0.490430 0.904802 O\n0.842994 0.876030 0.220542 O\n0.326973 0.633227 0.627566 O\n0.556176 0.618882 0.908679 O\n0.819395 0.855245 0.349533 O\n0.846029 0.739515 0.526171 O\n0.680605 0.855245 0.849533 O\n0.943824 0.618882 0.408679 O\n0.612919 0.436323 0.073502 O\n",
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{
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{
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"structure_string": "Y19 Mg97\n1.0\n-5.626640 -5.590796 5.590796\n-5.626640 5.590796 -5.590796\n-0.000000 -22.707728 -22.707728\nY Mg\n19 97\ndirect\n0.122147 0.501129 0.249960 Y\n0.622107 0.001619 0.500000 Y\n0.122147 0.501129 0.750040 Y\n0.624579 0.001139 -0.000000 Y\n0.501129 0.122147 0.249960 Y\n0.001619 0.622107 0.500000 Y\n0.501129 0.122147 0.750040 Y\n0.001139 0.624579 0.000000 Y\n0.688844 0.688844 0.155741 Y\n0.189149 0.189149 0.405639 Y\n0.689721 0.689721 0.655764 Y\n0.187430 0.187430 0.906209 Y\n0.187430 0.187430 0.093791 Y\n0.689721 0.689721 0.344236 Y\n0.189149 0.189149 0.594361 Y\n0.688844 0.688844 0.844259 Y\n0.500433 0.500433 0.249946 Y\n0.000535 0.000535 0.500000 Y\n0.500433 0.500433 0.750054 Y\n0.389861 0.674513 -0.000000 Mg\n0.889466 0.172739 0.250010 Mg\n0.389199 0.672675 0.500000 Mg\n0.889466 0.172739 0.749990 Mg\n0.551023 0.163585 0.081739 Mg\n0.051782 0.663920 0.331900 Mg\n0.551389 0.163984 0.581926 Mg\n0.051863 0.663233 0.831676 Mg\n0.051863 0.663233 0.168324 Mg\n0.551389 0.163984 0.418074 Mg\n0.051782 0.663920 0.668100 Mg\n0.551023 0.163585 0.918261 Mg\n0.674513 0.389861 0.000000 Mg\n0.172739 0.889466 0.250010 Mg\n0.672675 0.389199 0.500000 Mg\n0.172739 0.889466 0.749990 Mg\n0.663233 0.051863 0.168324 Mg\n0.163984 0.551389 0.418074 Mg\n0.663920 0.051782 0.668100 Mg\n0.163585 0.551023 0.918261 Mg\n0.163585 0.551023 0.081739 Mg\n0.663920 0.051782 0.331900 Mg\n0.163984 0.551389 0.581926 Mg\n0.663233 0.051863 0.831676 Mg\n0.970496 0.970496 0.178446 Mg\n0.470138 0.470138 0.428585 Mg\n0.970297 0.970297 0.678746 Mg\n0.468333 0.468333 0.928450 Mg\n0.805194 0.479103 0.097047 Mg\n0.305629 0.978379 0.346943 Mg\n0.805392 0.478313 0.596963 Mg\n0.305440 0.979106 0.846947 Mg\n0.479103 0.805194 0.097047 Mg\n0.978379 0.305629 0.346943 Mg\n0.478313 0.805392 0.596963 Mg\n0.979106 0.305440 0.846947 Mg\n0.468333 0.468333 0.071550 Mg\n0.970297 0.970297 0.321254 Mg\n0.470138 0.470138 0.571415 Mg\n0.970496 0.970496 0.821554 Mg\n0.979106 0.305440 0.153053 Mg\n0.478313 0.805392 0.403037 Mg\n0.978379 0.305629 0.653057 Mg\n0.479103 0.805194 0.902953 Mg\n0.305440 0.979106 0.153053 Mg\n0.805392 0.478313 0.403037 Mg\n0.305629 0.978379 0.653057 Mg\n0.805194 0.479103 0.902953 Mg\n0.999635 0.999635 0.000000 Mg\n0.369425 0.189260 0.000000 Mg\n0.867935 0.688976 0.249952 Mg\n0.368455 0.189174 0.500000 Mg\n0.867935 0.688976 0.750048 Mg\n0.773786 0.405208 0.202595 Mg\n0.273443 0.904931 0.452605 Mg\n0.773383 0.405062 0.702695 Mg\n0.274305 0.904682 0.952588 Mg\n0.274305 0.904682 0.047412 Mg\n0.773383 0.405062 0.297305 Mg\n0.273443 0.904931 0.547395 Mg\n0.773786 0.405208 0.797405 Mg\n0.189260 0.369425 -0.000000 Mg\n0.688976 0.867935 0.249952 Mg\n0.189174 0.368455 0.500000 Mg\n0.688976 0.867935 0.750048 Mg\n0.904682 0.274305 0.047412 Mg\n0.405062 0.773383 0.297305 Mg\n0.904931 0.273443 0.547395 Mg\n0.405208 0.773786 0.797405 Mg\n0.405208 0.773786 0.202595 Mg\n0.904931 0.273443 0.452605 Mg\n0.405062 0.773383 0.702695 Mg\n0.904682 0.274305 0.952588 Mg\n0.719217 0.719217 0.044451 Mg\n0.220383 0.220383 0.294257 Mg\n0.719754 0.719754 0.544423 Mg\n0.219911 0.219911 0.794457 Mg\n0.814727 0.005904 0.092601 Mg\n0.315372 0.505937 0.342205 Mg\n0.815548 0.006087 0.592286 Mg\n0.315568 0.506138 0.842373 Mg\n0.005904 0.814727 0.092601 Mg\n0.505937 0.315372 0.342205 Mg\n0.006087 0.815548 0.592286 Mg\n0.506138 0.315568 0.842373 Mg\n0.219911 0.219911 0.205543 Mg\n0.719754 0.719754 0.455577 Mg\n0.220383 0.220383 0.705743 Mg\n0.719217 0.719217 0.955549 Mg\n0.506138 0.315568 0.157627 Mg\n0.006087 0.815548 0.407714 Mg\n0.505937 0.315372 0.657795 Mg\n0.005904 0.814727 0.907399 Mg\n0.315568 0.506138 0.157627 Mg\n0.815548 0.006087 0.407714 Mg\n0.315372 0.505937 0.657795 Mg\n0.814727 0.005904 0.907399 Mg\n",
"nsites": 116,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.351819439129215,
"density_atomic": 0.04059771022304738,
"volume": 2857.304004651637,
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"formula_full": "Y19 Mg97",
"formula_reduced": "Y19Mg97",
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"updated_at": "2021-11-28T01:37:02.655000Z",
"spacegroup": 38
},
{
"id": "mp-1199669",
"created_at": "2022-09-04T14:41:48.146691Z",
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H\n0.558053 0.268795 0.764317 H\n0.058053 0.768795 0.735683 H\n0.370640 0.505647 0.474645 H\n0.870640 0.005647 0.025355 H\n0.629360 0.494353 0.525355 H\n0.129360 0.994353 0.974645 H\n0.401681 0.581777 0.405603 H\n0.901681 0.081777 0.094397 H\n0.598319 0.418223 0.594397 H\n0.098319 0.918223 0.905603 H\n0.498903 0.403848 0.426557 H\n0.998903 0.903848 0.073443 H\n0.501097 0.596152 0.573443 H\n0.001097 0.096152 0.926557 H\n0.485987 0.457941 0.353223 H\n0.985987 0.957941 0.146777 H\n0.514013 0.542059 0.646777 H\n0.014013 0.042059 0.853223 H\n0.308437 0.265651 0.407331 H\n0.808437 0.765651 0.092669 H\n0.691563 0.734349 0.592669 H\n0.191563 0.234349 0.907331 H\n0.318858 0.307967 0.329715 H\n0.818858 0.807967 0.170285 H\n0.681142 0.692033 0.670285 H\n0.181142 0.192033 0.829715 H\n0.122776 0.367095 0.342729 H\n0.622776 0.867095 0.157271 H\n0.877224 0.632905 0.657271 H\n0.377224 0.132905 0.842729 H\n0.109468 0.319630 0.420321 H\n0.609468 0.819630 0.079679 H\n0.890532 0.680370 0.579679 H\n0.390532 0.180370 0.920321 H\n0.884982 0.885880 0.328012 C\n0.384982 0.385880 0.171988 C\n0.115018 0.114120 0.671988 C\n0.615018 0.614120 0.828012 C\n0.788901 0.655913 0.300382 C\n0.288901 0.155913 0.199618 C\n0.211099 0.344087 0.699618 C\n0.711099 0.844087 0.800382 C\n0.778909 0.732970 0.431417 C\n0.278909 0.232970 0.068583 C\n0.221091 0.267030 0.568583 C\n0.721091 0.767030 0.931417 C\n0.156176 0.889082 0.512040 C\n0.656176 0.389082 0.987960 C\n0.843824 0.110918 0.487960 C\n0.343824 0.610918 0.012040 C\n0.280024 0.001075 0.395839 C\n0.780024 0.501075 0.104161 C\n0.719976 0.998925 0.604161 C\n0.219976 0.498925 0.895839 C\n0.411934 0.847603 0.458314 C\n0.911934 0.347603 0.041686 C\n0.588066 0.152397 0.541686 C\n0.088066 0.652397 0.958314 C\n0.141806 0.588920 0.241975 C\n0.641806 0.088920 0.258025 C\n0.858194 0.411080 0.758025 C\n0.358194 0.911080 0.741975 C\n0.182347 0.818435 0.220334 C\n0.682347 0.318435 0.279666 C\n0.817653 0.181565 0.779666 C\n0.317653 0.681565 0.720334 C\n0.403709 0.741443 0.282203 C\n0.903709 0.241443 0.217797 C\n0.596291 0.258557 0.717797 C\n0.096291 0.758557 0.782203 C\n0.360976 0.503845 0.423908 C\n0.860976 0.003845 0.076092 C\n0.639024 0.496155 0.576092 C\n0.139024 0.996155 0.923908 C\n0.427932 0.425525 0.394400 C\n0.927932 0.925525 0.105600 C\n0.572068 0.574475 0.605600 C\n0.072068 0.074475 0.894400 C\n0.309297 0.331730 0.377472 C\n0.809297 0.831730 0.122528 C\n0.690703 0.668270 0.622528 C\n0.190703 0.168270 0.877472 C\n0.178188 0.366985 0.386267 C\n0.678188 0.866985 0.113733 C\n0.821812 0.633015 0.613733 C\n0.321812 0.133015 0.886267 C\n0.877091 0.435542 0.452239 Cl\n0.377091 0.935542 0.047761 Cl\n0.122909 0.564458 0.547761 Cl\n0.622909 0.064458 0.952239 Cl\n0.217862 0.473321 0.407609 O\n0.717862 0.973321 0.092391 O\n0.782138 0.526679 0.592391 O\n0.282138 0.026679 0.907609 O\n",
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"elements": [
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"Ge",
"H",
"C",
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],
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"density_atomic": 0.07701205642557124,
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"formula_full": "Zn4 Si12 Ge4 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi3GeH35C13ClO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -1124.0588215,
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"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 14
},
{
"id": "mp-680298",
"created_at": "2022-09-04T14:46:12.805855Z",
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"id": "mp-568060",
"created_at": "2022-09-04T14:42:28.257641Z",
"structure_string": "Na32 Ge16 Te40\n1.0\n13.085385 0.000000 0.000000\n0.000000 14.317252 0.000000\n0.000000 0.730918 15.238042\nNa Ge Te\n32 16 40\ndirect\n0.379264 0.095097 0.551420 Na\n0.865398 0.577339 0.072824 Na\n0.843226 0.988753 0.231271 Na\n0.356685 0.284451 0.153372 Na\n0.365961 0.619712 0.037377 Na\n0.409679 0.491310 0.772297 Na\n0.143315 0.284451 0.653372 Na\n0.634602 0.577339 0.572824 Na\n0.379081 0.902288 0.939635 Na\n0.907424 0.202430 0.859342 Na\n0.643315 0.715549 0.846628 Na\n0.865961 0.380288 0.462623 Na\n0.407424 0.797570 0.640658 Na\n0.656774 0.988753 0.731271 Na\n0.134039 0.619712 0.537377 Na\n0.620736 0.904903 0.448580 Na\n0.092576 0.797570 0.140658 Na\n0.365398 0.422661 0.427176 Na\n0.856685 0.715549 0.346628 Na\n0.592576 0.202430 0.359342 Na\n0.156774 0.011247 0.768729 Na\n0.879264 0.904903 0.948580 Na\n0.343226 0.011247 0.268729 Na\n0.090321 0.491310 0.272297 Na\n0.620919 0.097712 0.060365 Na\n0.120736 0.095097 0.051420 Na\n0.909679 0.508690 0.727703 Na\n0.120919 0.902288 0.439635 Na\n0.590321 0.508690 0.227703 Na\n0.134602 0.422661 0.927176 Na\n0.879081 0.097712 0.560365 Na\n0.634039 0.380288 0.962623 Na\n0.696835 0.320694 0.714351 Ge\n0.336546 0.220780 0.918258 Ge\n0.163454 0.220780 0.418258 Ge\n0.409499 0.719925 0.413952 Ge\n0.442017 0.174033 0.790387 Ge\n0.557983 0.825967 0.209613 Ge\n0.942017 0.825967 0.709613 Ge\n0.303165 0.679306 0.285649 Ge\n0.196835 0.679306 0.785649 Ge\n0.836546 0.779220 0.581742 Ge\n0.590501 0.280075 0.586048 Ge\n0.090501 0.719925 0.913952 Ge\n0.057983 0.174033 0.290387 Ge\n0.909499 0.280075 0.086048 Ge\n0.803165 0.320694 0.214351 Ge\n0.663454 0.779220 0.081742 Ge\n0.348115 0.212619 0.354488 Te\n0.595740 0.995969 0.249173 Te\n0.904283 0.702382 0.842519 Te\n0.870332 0.902777 0.455044 Te\n0.884038 0.612671 0.535052 Te\n0.384038 0.387329 0.964948 Te\n0.338875 0.513641 0.233058 Te\n0.638896 0.188878 0.836157 Te\n0.884618 0.294400 0.666380 Te\n0.095717 0.297618 0.157481 Te\n0.138896 0.811122 0.663843 Te\n0.404260 0.004031 0.750827 Te\n0.904260 0.995969 0.749173 Te\n0.661125 0.486359 0.766942 Te\n0.380240 0.602999 0.544885 Te\n0.861104 0.188878 0.336157 Te\n0.651885 0.787381 0.645512 Te\n0.095740 0.004031 0.250827 Te\n0.880240 0.397001 0.955115 Te\n0.619760 0.397001 0.455115 Te\n0.361104 0.811122 0.163843 Te\n0.161125 0.513641 0.733058 Te\n0.115962 0.387329 0.464948 Te\n0.115382 0.705600 0.333620 Te\n0.838875 0.486359 0.266942 Te\n0.151885 0.212619 0.854488 Te\n0.370332 0.097223 0.044956 Te\n0.615382 0.294400 0.166380 Te\n0.629446 0.109636 0.547067 Te\n0.129668 0.097223 0.544956 Te\n0.370554 0.890364 0.452933 Te\n0.870554 0.109636 0.047067 Te\n0.848115 0.787381 0.145512 Te\n0.119760 0.602999 0.044885 Te\n0.384618 0.705600 0.833620 Te\n0.615962 0.612671 0.035052 Te\n0.129446 0.890364 0.952933 Te\n0.595717 0.702382 0.342519 Te\n0.404283 0.297618 0.657481 Te\n0.629668 0.902777 0.955044 Te\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Ge",
"Te"
],
"chemical_system": "Ge-Na-Te",
"density": 4.072775237979723,
"density_atomic": 0.030825301404220247,
"volume": 2854.7977145797527,
"volume_molar": 19.53635645286997,
"formula_full": "Na32 Ge16 Te40",
"formula_reduced": "Na4Ge2Te5",
"formula_anonymous": "A2B4C5",
"energy": -308.61425314,
"energy_per_atom": -3.506980149318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.73425314,
"band_gap": 1.2168,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0175521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.719000Z",
"spacegroup": 14
}
]
}