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{
"id": "mp-1211234",
"created_at": "2022-09-04T14:47:30.744336Z",
"structure_string": "Rb8 Cd12 H40 S16 O84\n1.0\n0.000000 -10.021813 0.000000\n-19.769943 0.000000 3.982118\n-0.002099 0.000000 -10.121580\nRb Cd H S O\n8 12 40 16 84\ndirect\n0.509749 0.254813 0.764890 Rb\n0.490251 0.745187 0.235110 Rb\n0.009749 0.745187 0.735110 Rb\n0.990251 0.254813 0.264890 Rb\n0.335930 0.874741 0.633489 Rb\n0.664070 0.125259 0.366511 Rb\n0.835930 0.125259 0.866511 Rb\n0.164070 0.874741 0.133489 Rb\n0.721312 0.937719 0.559451 Cd\n0.278688 0.062281 0.440549 Cd\n0.221312 0.062281 0.940549 Cd\n0.778688 0.937719 0.059451 Cd\n0.862714 0.342841 0.941353 Cd\n0.137286 0.657159 0.058647 Cd\n0.362714 0.657159 0.558647 Cd\n0.637286 0.342841 0.441353 Cd\n0.653847 0.675889 0.832408 Cd\n0.346153 0.324111 0.167592 Cd\n0.153847 0.324111 0.667592 Cd\n0.846153 0.675889 0.332408 Cd\n0.886562 0.608405 0.565356 H\n0.113438 0.391595 0.434644 H\n0.386562 0.391595 0.934644 H\n0.613438 0.608405 0.065356 H\n0.410190 0.952464 0.968518 H\n0.589810 0.047536 0.031482 H\n0.910190 0.047536 0.531482 H\n0.089810 0.952464 0.468518 H\n0.678201 0.417955 0.821820 H\n0.321799 0.582045 0.178180 H\n0.178201 0.582045 0.678180 H\n0.821799 0.417955 0.321820 H\n0.150284 0.985498 0.608743 H\n0.849716 0.014502 0.391257 H\n0.650284 0.014502 0.891257 H\n0.349716 0.985498 0.108744 H\n0.493574 0.586606 0.964318 H\n0.506426 0.413394 0.035682 H\n0.993574 0.413394 0.535682 H\n0.006426 0.586606 0.464318 H\n0.993090 0.435902 0.795268 H\n0.006910 0.564098 0.204732 H\n0.493090 0.564098 0.704732 H\n0.506910 0.435902 0.295268 H\n0.562465 0.847709 0.947574 H\n0.437535 0.152291 0.052426 H\n0.062465 0.152291 0.552426 H\n0.937535 0.847709 0.447574 H\n0.587114 0.582659 0.586181 H\n0.412886 0.417341 0.413819 H\n0.087114 0.417341 0.913819 H\n0.912886 0.582659 0.086181 H\n0.749677 0.473253 0.929914 H\n0.250323 0.526747 0.070086 H\n0.249677 0.526747 0.570086 H\n0.750323 0.473253 0.429914 H\n0.628380 0.870919 0.825163 H\n0.371620 0.129081 0.174837 H\n0.128380 0.129081 0.674837 H\n0.871620 0.870919 0.325163 H\n0.921304 0.564085 0.819742 S\n0.078696 0.435915 0.180258 S\n0.421304 0.435915 0.680258 S\n0.578696 0.564085 0.319742 S\n0.339536 0.747397 0.889346 S\n0.660464 0.252603 0.110654 S\n0.839536 0.252603 0.610654 S\n0.160464 0.747397 0.389346 S\n0.644433 0.768990 0.572503 S\n0.355567 0.231010 0.427497 S\n0.144433 0.231010 0.927497 S\n0.855567 0.768990 0.072503 S\n0.974303 0.938086 0.786577 S\n0.025697 0.061914 0.213423 S\n0.474303 0.061914 0.713423 S\n0.525697 0.938086 0.286577 S\n0.500585 0.749814 0.553161 O\n0.499415 0.250186 0.446839 O\n0.000585 0.250186 0.946839 O\n0.999415 0.749814 0.053161 O\n0.839247 0.609208 0.749650 O\n0.160753 0.390792 0.250350 O\n0.339247 0.390792 0.750350 O\n0.660753 0.609208 0.249650 O\n0.842348 0.966604 0.753220 O\n0.157652 0.033396 0.246780 O\n0.342348 0.033396 0.746780 O\n0.657652 0.966604 0.253220 O\n0.707324 0.427985 0.916464 O\n0.292676 0.572015 0.083536 O\n0.207324 0.572015 0.583536 O\n0.792676 0.427985 0.416464 O\n0.553463 0.401519 0.643059 O\n0.446537 0.598481 0.356941 O\n0.053463 0.598481 0.856941 O\n0.946537 0.401519 0.143059 O\n0.715603 0.725256 0.651410 O\n0.284397 0.274744 0.348590 O\n0.215603 0.274744 0.848590 O\n0.784397 0.725256 0.151410 O\n0.530613 0.603136 0.667141 O\n0.469387 0.396864 0.332859 O\n0.030613 0.396864 0.832859 O\n0.969387 0.603136 0.167141 O\n0.561672 0.621409 0.991448 O\n0.438328 0.378591 0.008552 O\n0.061672 0.378591 0.508552 O\n0.938328 0.621409 0.491448 O\n0.277733 0.810455 0.867557 O\n0.722267 0.189545 0.132443 O\n0.777733 0.189545 0.632443 O\n0.222267 0.810455 0.367557 O\n0.650281 0.841685 0.644383 O\n0.349719 0.158315 0.355617 O\n0.150281 0.158315 0.855617 O\n0.849719 0.841685 0.144383 O\n0.799102 0.311156 0.718412 O\n0.200898 0.688844 0.281588 O\n0.299102 0.688844 0.781588 O\n0.700898 0.311156 0.218412 O\n0.295150 0.731686 0.022140 O\n0.704850 0.268314 0.977860 O\n0.795150 0.268314 0.477860 O\n0.204850 0.731686 0.522140 O\n0.790451 0.762342 0.938083 O\n0.209549 0.237658 0.061917 O\n0.290451 0.237658 0.561917 O\n0.709549 0.762342 0.438083 O\n0.487560 0.878030 0.186529 O\n0.512440 0.121970 0.813471 O\n0.987560 0.121970 0.313471 O\n0.012440 0.878030 0.686529 O\n0.849200 0.553367 0.943651 O\n0.150800 0.446633 0.056349 O\n0.349200 0.446633 0.556349 O\n0.650800 0.553367 0.443651 O\n0.488672 0.755271 0.894731 O\n0.511328 0.244729 0.105269 O\n0.988672 0.244729 0.605269 O\n0.011328 0.755271 0.394731 O\n0.599748 0.888106 0.919514 O\n0.400252 0.111894 0.080486 O\n0.099748 0.111894 0.580486 O\n0.900252 0.888106 0.419514 O\n0.173459 0.970035 0.512478 O\n0.826541 0.029965 0.487522 O\n0.673459 0.029965 0.987522 O\n0.326541 0.970035 0.012478 O\n0.943725 0.498657 0.727280 O\n0.056275 0.501343 0.272720 O\n0.443725 0.501343 0.772720 O\n0.556275 0.498657 0.227280 O\n0.962280 0.920673 0.923856 O\n0.037720 0.079327 0.076144 O\n0.462280 0.079327 0.576144 O\n0.537720 0.920673 0.423856 O\n0.422705 0.992668 0.287941 O\n0.577295 0.007332 0.712059 O\n0.922705 0.007332 0.212059 O\n0.077295 0.992668 0.787941 O\n",
"nsites": 160,
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"elements": [
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"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-Rb-S",
"density": 3.2540292313587247,
"density_atomic": 0.07978143032595933,
"volume": 2005.4792117200125,
"volume_molar": 7.5482988151448485,
"formula_full": "Rb8 Cd12 H40 S16 O84",
"formula_reduced": "Rb2Cd3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -908.88993068,
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"updated_at": "2021-11-28T01:38:09.193000Z",
"spacegroup": 14
},
{
"id": "mp-680329",
"created_at": "2022-09-04T14:47:30.695353Z",
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{
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{
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{
"id": "mp-558137",
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{
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"structure_string": "Ba1 Mg6 Cr1 O8\n1.0\n8.750224 -0.000000 0.000000\n0.000000 4.709320 0.000000\n0.000000 0.000000 4.709320\nBa Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.264160 0.000000 0.500000 Mg\n0.735840 0.000000 0.500000 Mg\n0.264160 0.500000 -0.000000 Mg\n0.735840 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.282928 0.000000 -0.000000 O\n0.717072 0.000000 0.000000 O\n0.252604 0.500000 0.500000 O\n0.747396 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-569897",
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"structure_string": "Cs4 B24 Br24\n1.0\n16.450640 -5.074581 0.000000\n16.450640 5.074581 0.000000\n14.885268 0.000000 8.648914\nCs B Br\n4 24 24\ndirect\n0.373386 0.373386 0.373386 Cs\n0.791521 0.791521 0.791521 Cs\n0.208479 0.208479 0.208479 Cs\n0.626614 0.626614 0.626614 Cs\n0.917400 0.118650 0.047810 B\n0.815322 0.138942 0.025774 B\n0.676826 0.446141 0.357150 B\n0.138942 0.025774 0.815322 B\n0.642850 0.323174 0.553859 B\n0.082600 0.881350 0.952190 B\n0.323174 0.553859 0.642850 B\n0.501565 0.556272 0.358631 B\n0.025774 0.815322 0.138942 B\n0.357150 0.676826 0.446141 B\n0.553859 0.642850 0.323174 B\n0.974226 0.184678 0.861058 B\n0.184678 0.861058 0.974226 B\n0.952190 0.082600 0.881350 B\n0.047810 0.917400 0.118650 B\n0.861058 0.974226 0.184678 B\n0.881350 0.952190 0.082600 B\n0.443728 0.641369 0.498435 B\n0.556272 0.358631 0.501565 B\n0.446141 0.357150 0.676826 B\n0.498435 0.443728 0.641369 B\n0.358631 0.501565 0.556272 B\n0.118650 0.047810 0.917400 B\n0.641369 0.498435 0.443728 B\n0.804494 0.497534 0.377918 Br\n0.377918 0.804494 0.497534 Br\n0.054883 0.601250 0.298587 Br\n0.177513 0.743940 0.898405 Br\n0.808957 0.121925 0.614796 Br\n0.743940 0.898405 0.177513 Br\n0.497534 0.377918 0.804494 Br\n0.878075 0.385204 0.191043 Br\n0.701413 0.945117 0.398750 Br\n0.256060 0.101595 0.822487 Br\n0.398750 0.701413 0.945117 Br\n0.502466 0.622082 0.195506 Br\n0.191043 0.878075 0.385204 Br\n0.101595 0.822487 0.256060 Br\n0.121925 0.614796 0.808957 Br\n0.614796 0.808957 0.121925 Br\n0.898405 0.177513 0.743940 Br\n0.822487 0.256060 0.101595 Br\n0.195506 0.502466 0.622082 Br\n0.298587 0.054883 0.601250 Br\n0.622082 0.195506 0.502466 Br\n0.945117 0.398750 0.701413 Br\n0.385204 0.191043 0.878075 Br\n0.601250 0.298587 0.054883 Br\n",
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]
}