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"nsites": 160,
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"elements": [
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],
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"density": 3.6652296384626055,
"density_atomic": 0.07526456546849386,
"volume": 2125.8343684582464,
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"formula_full": "Na64 Ge32 N64",
"formula_reduced": "Na2GeN2",
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"updated_at": "2021-11-28T01:35:24.996000Z",
"spacegroup": 61
},
{
"id": "mp-1020860",
"created_at": "2022-09-04T14:45:57.891305Z",
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Si\n0.392888 0.877916 0.337119 Si\n0.107112 0.377916 0.337119 Si\n0.892888 0.877916 0.162881 Si\n0.392888 0.622084 0.837119 Si\n0.607112 0.122084 0.662881 Si\n0.873749 0.096535 0.113406 Si\n0.126251 0.596535 0.386594 Si\n0.626251 0.903465 0.613406 Si\n0.373749 0.403465 0.886594 Si\n0.126251 0.903465 0.886594 Si\n0.873749 0.403465 0.613406 Si\n0.373749 0.096535 0.386594 Si\n0.626251 0.596535 0.113406 Si\n0.396144 0.151506 0.599595 Si\n0.603856 0.651506 0.900405 Si\n0.103856 0.848494 0.099595 Si\n0.896144 0.348494 0.400405 Si\n0.603856 0.848494 0.400405 Si\n0.396144 0.348494 0.099595 Si\n0.896144 0.151506 0.900405 Si\n0.103856 0.651506 0.599595 Si\n0.685110 0.411895 0.367953 Si\n0.314890 0.911895 0.132047 Si\n0.814890 0.588105 0.867953 Si\n0.185110 0.088105 0.632047 Si\n0.314890 0.588105 0.632047 Si\n0.685110 0.088105 0.867953 Si\n0.185110 0.411895 0.132047 Si\n0.814890 0.911895 0.367953 Si\n0.157245 0.324447 0.927479 Si\n0.842755 0.824447 0.572521 Si\n0.342755 0.675553 0.427479 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O\n0.805733 0.418774 0.360877 O\n0.194267 0.918774 0.139123 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.6867813983102242,
"density_atomic": 0.061327931546814714,
"volume": 2608.925427035867,
"volume_molar": 9.819572596220686,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1221.26007098,
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"updated_at": "2021-11-28T01:37:14.247000Z",
"spacegroup": 61
},
{
"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,
"nelements": 5,
"elements": [
"Rb",
"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,
"energy_per_atom": -5.68056206675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -851.18193068,
"band_gap": 3.5367,
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"is_magnetic": false,
"total_magnetization": 0.001831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.193000Z",
"spacegroup": 14
},
{
"id": "mp-600156",
"created_at": "2022-09-04T14:39:40.888907Z",
"structure_string": "H88 Rh4 C12 N24 O32\n1.0\n9.784810 0.000000 0.000000\n0.000000 10.376104 0.000000\n0.000000 0.000000 13.374281\nH Rh C N O\n88 4 12 24 32\ndirect\n0.233809 0.854818 0.279368 H\n0.068671 0.265730 0.562090 H\n0.478360 0.856213 0.662661 H\n0.150191 0.488870 0.334169 H\n0.916733 0.282361 0.918566 H\n0.666525 0.240263 0.777965 H\n0.251803 0.429657 0.937919 H\n0.751803 0.070343 0.562081 H\n0.766191 0.145182 0.720632 H\n0.143074 0.597984 0.848996 H\n0.666525 0.240263 0.222035 H\n0.521640 0.143787 0.662661 H\n0.609362 0.855635 0.856671 H\n0.733809 0.645182 0.220632 H\n0.734880 0.926557 0.079731 H\n0.021640 0.356213 0.837339 H\n0.266191 0.354818 0.220632 H\n0.233809 0.854818 0.720632 H\n0.251803 0.429657 0.062081 H\n0.583267 0.782361 0.581434 H\n0.143074 0.597984 0.151004 H\n0.390638 0.144365 0.856671 H\n0.083267 0.717639 0.918566 H\n0.324135 0.810610 0.500000 H\n0.766191 0.145182 0.279368 H\n0.478360 0.856213 0.337339 H\n0.166525 0.259737 0.722035 H\n0.166525 0.259737 0.277965 H\n0.301089 0.831545 0.000000 H\n0.416733 0.217639 0.581434 H\n0.801089 0.668455 0.500000 H\n0.916733 0.282361 0.081434 H\n0.609362 0.855635 0.143329 H\n0.068671 0.265730 0.437910 H\n0.431329 0.765730 0.062090 H\n0.265120 0.073443 0.079731 H\n0.824135 0.689390 0.000000 H\n0.890638 0.355635 0.356671 H\n0.748197 0.570343 0.937919 H\n0.521640 0.143787 0.337339 H\n0.751803 0.070343 0.437919 H\n0.248197 0.929657 0.437919 H\n0.109362 0.644365 0.643329 H\n0.431329 0.765730 0.937910 H\n0.765120 0.426557 0.420269 H\n0.650191 0.011130 0.834169 H\n0.765120 0.426557 0.579731 H\n0.734880 0.926557 0.920269 H\n0.643074 0.902016 0.348996 H\n0.675865 0.189390 0.500000 H\n0.833475 0.740263 0.277965 H\n0.349809 0.988870 0.834169 H\n0.234880 0.573443 0.579731 H\n0.856926 0.402016 0.848996 H\n0.849809 0.511130 0.334169 H\n0.643074 0.902016 0.651004 H\n0.333475 0.759737 0.777965 H\n0.733809 0.645182 0.779368 H\n0.109362 0.644365 0.356671 H\n0.021640 0.356213 0.162661 H\n0.356926 0.097984 0.348996 H\n0.248197 0.929657 0.562081 H\n0.349809 0.988870 0.165831 H\n0.931329 0.734270 0.562090 H\n0.175865 0.310610 0.000000 H\n0.978360 0.643787 0.162661 H\n0.568671 0.234270 0.937910 H\n0.856926 0.402016 0.151004 H\n0.748197 0.570343 0.062081 H\n0.266191 0.354818 0.779368 H\n0.234880 0.573443 0.420269 H\n0.849809 0.511130 0.665831 H\n0.568671 0.234270 0.062090 H\n0.265120 0.073443 0.920269 H\n0.583267 0.782361 0.418566 H\n0.890638 0.355635 0.643329 H\n0.833475 0.740263 0.722035 H\n0.978360 0.643787 0.837339 H\n0.650191 0.011130 0.165831 H\n0.416733 0.217639 0.418566 H\n0.333475 0.759737 0.222035 H\n0.150191 0.488870 0.665831 H\n0.198911 0.331545 0.500000 H\n0.390638 0.144365 0.143329 H\n0.356926 0.097984 0.651004 H\n0.931329 0.734270 0.437910 H\n0.083267 0.717639 0.081434 H\n0.698911 0.168455 0.000000 H\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.978897 0.926321 0.673907 C\n0.478897 0.573679 0.173907 C\n0.498059 0.424395 0.500000 C\n0.521103 0.426321 0.826093 C\n0.478897 0.573679 0.826093 C\n0.021103 0.073679 0.673907 C\n0.021103 0.073679 0.326093 C\n0.501941 0.575605 0.500000 C\n0.521103 0.426321 0.173907 C\n0.001941 0.924395 0.000000 C\n0.978897 0.926321 0.326093 C\n0.998059 0.075605 0.000000 C\n0.360494 0.059041 0.111012 N\n0.193670 0.408989 0.000000 N\n0.360494 0.059041 0.888988 N\n0.860494 0.440959 0.388988 N\n0.594409 0.181326 0.000000 N\n0.941420 0.370208 0.887109 N\n0.860494 0.440959 0.611012 N\n0.558580 0.870208 0.387109 N\n0.058580 0.629792 0.887109 N\n0.306330 0.908989 0.500000 N\n0.441420 0.129792 0.612891 N\n0.094409 0.318674 0.500000 N\n0.941420 0.370208 0.112891 N\n0.905591 0.681326 0.500000 N\n0.558580 0.870208 0.612891 N\n0.139506 0.559041 0.611012 N\n0.639506 0.940959 0.111012 N\n0.405591 0.818674 0.000000 N\n0.639506 0.940959 0.888988 N\n0.693670 0.091011 0.500000 N\n0.058580 0.629792 0.112891 N\n0.806330 0.591011 0.000000 N\n0.139506 0.559041 0.388988 N\n0.441420 0.129792 0.387109 N\n0.172173 0.348010 0.750929 O\n0.926102 0.156538 0.668314 O\n0.852383 0.899925 0.676934 O\n0.647617 0.399925 0.176934 O\n0.073898 0.843462 0.331686 O\n0.327827 0.848010 0.749071 O\n0.426102 0.343462 0.168314 O\n0.381415 0.371160 0.500000 O\n0.672173 0.151990 0.250929 O\n0.573898 0.656538 0.831686 O\n0.881415 0.128840 0.000000 O\n0.426102 0.343462 0.831686 O\n0.573898 0.656538 0.168314 O\n0.926102 0.156538 0.331686 O\n0.352383 0.600075 0.823066 O\n0.172173 0.348010 0.249071 O\n0.827827 0.651990 0.249071 O\n0.388401 0.634582 0.500000 O\n0.111599 0.134582 0.000000 O\n0.073898 0.843462 0.668314 O\n0.672173 0.151990 0.749071 O\n0.147617 0.100075 0.676934 O\n0.618585 0.628840 0.500000 O\n0.147617 0.100075 0.323066 O\n0.888401 0.865418 0.000000 O\n0.611599 0.365418 0.500000 O\n0.118585 0.871160 0.000000 O\n0.852383 0.899925 0.323066 O\n0.352383 0.600075 0.176934 O\n0.827827 0.651990 0.750929 O\n0.327827 0.848010 0.250929 O\n0.647617 0.399925 0.823066 O\n",
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"elements": [
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"Rh",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Rh",
"density": 1.8252933763899624,
"density_atomic": 0.11783188516369364,
"volume": 1357.8667588804665,
"volume_molar": 5.110790472064469,
"formula_full": "H88 Rh4 C12 N24 O32",
"formula_reduced": "H22RhC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -939.84855106,
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"updated_at": "2021-11-28T01:34:31.448000Z",
"spacegroup": 58
},
{
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},
{
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{
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"elements": [
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"density": 3.3171398808657697,
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"volume": 2650.251577593156,
"volume_molar": 9.975117531048781,
"formula_full": "Cs16 Cu8 Si40 O96",
"formula_reduced": "Cs2CuSi5O12",
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"updated_at": "2021-11-28T01:36:13.334000Z",
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},
{
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"created_at": "2022-09-04T14:43:18.016388Z",
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"elements": [
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"density": 0.9369229202395986,
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"formula_full": "Si12 As4 H108 C36",
"formula_reduced": "Si3As(H3C)9",
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"updated_at": "2021-11-28T01:36:08.617000Z",
"spacegroup": 14
},
{
"id": "mp-27650",
"created_at": "2022-09-04T14:47:28.898680Z",
"structure_string": "Rb8 B80 H72\n1.0\n7.300889 0.000000 0.000000\n0.000000 12.718106 0.000000\n0.000000 0.000000 19.067215\nRb B H\n8 80 72\ndirect\n0.170223 0.126565 0.419333 Rb\n0.829777 0.873435 0.919333 Rb\n0.329777 0.626565 0.419333 Rb\n0.670223 0.373435 0.919333 Rb\n0.824856 0.866091 0.581580 Rb\n0.175144 0.133909 0.081580 Rb\n0.675144 0.366091 0.581580 Rb\n0.324856 0.633909 0.081580 Rb\n0.433773 0.300026 0.182740 B\n0.566227 0.699974 0.682740 B\n0.066227 0.800026 0.182740 B\n0.933773 0.199974 0.682740 B\n0.639917 0.310276 0.221990 B\n0.360083 0.689724 0.721990 B\n0.860083 0.810276 0.221990 B\n0.139917 0.189724 0.721990 B\n0.601570 0.217787 0.150906 B\n0.398430 0.782213 0.650906 B\n0.898430 0.717787 0.150906 B\n0.101570 0.282213 0.650906 B\n0.507348 0.327086 0.099741 B\n0.492652 0.672914 0.599741 B\n0.992652 0.827086 0.099741 B\n0.007348 0.172914 0.599741 B\n0.542830 0.417666 0.171482 B\n0.457170 0.582334 0.671482 B\n0.957170 0.917666 0.171482 B\n0.042830 0.082334 0.671482 B\n0.830599 0.264129 0.169914 B\n0.169401 0.735871 0.669914 B\n0.669401 0.764129 0.169914 B\n0.330599 0.235871 0.669914 B\n0.736745 0.278612 0.082764 B\n0.263255 0.721388 0.582764 B\n0.763255 0.778612 0.082764 B\n0.236745 0.221388 0.582764 B\n0.695790 0.419403 0.097028 B\n0.304210 0.580597 0.597028 B\n0.804210 0.919403 0.097028 B\n0.195790 0.080597 0.597028 B\n0.787316 0.402957 0.184892 B\n0.212684 0.597043 0.684892 B\n0.712684 0.902957 0.184892 B\n0.287316 0.097043 0.684892 B\n0.903476 0.360555 0.113840 B\n0.096524 0.639445 0.613840 B\n0.596524 0.860555 0.113840 B\n0.403476 0.139445 0.613840 B\n0.603241 0.398571 0.390130 B\n0.396759 0.601429 0.890130 B\n0.896759 0.898571 0.390130 B\n0.103241 0.101429 0.890130 B\n0.675724 0.495595 0.334578 B\n0.324276 0.504405 0.834578 B\n0.824276 0.995595 0.334578 B\n0.175724 0.004405 0.834578 B\n0.770195 0.479844 0.421805 B\n0.229805 0.520156 0.921805 B\n0.729805 0.979844 0.421805 B\n0.270195 0.020156 0.921805 B\n0.810901 0.339387 0.406453 B\n0.189099 0.660613 0.906453 B\n0.689099 0.839387 0.406453 B\n0.310901 0.160613 0.906453 B\n0.719177 0.356958 0.318827 B\n0.280823 0.643042 0.818827 B\n0.780823 0.856958 0.318827 B\n0.219177 0.143042 0.818827 B\n0.904653 0.541709 0.353876 B\n0.095347 0.458291 0.853876 B\n0.595347 0.041709 0.353876 B\n0.404653 0.958291 0.853876 B\n0.999536 0.431788 0.404482 B\n0.000464 0.568212 0.904482 B\n0.500464 0.931788 0.404482 B\n0.499536 0.068212 0.904482 B\n0.963682 0.342250 0.332043 B\n0.036318 0.657750 0.832043 B\n0.536318 0.842250 0.332043 B\n0.463682 0.157750 0.832043 B\n0.866341 0.450063 0.282150 B\n0.133659 0.549937 0.782150 B\n0.633659 0.950063 0.282150 B\n0.366341 0.049937 0.782150 B\n0.072426 0.460056 0.321519 B\n0.927574 0.539944 0.821519 B\n0.427574 0.960056 0.321519 B\n0.572426 0.039944 0.821519 B\n0.616768 0.284953 0.288276 H\n0.383232 0.715047 0.788276 H\n0.883232 0.784953 0.288276 H\n0.116768 0.215047 0.788276 H\n0.888517 0.475433 0.215739 H\n0.111483 0.524567 0.715739 H\n0.611483 0.975433 0.215739 H\n0.388517 0.024567 0.715739 H\n0.285692 0.281102 0.205956 H\n0.714308 0.718898 0.705956 H\n0.214308 0.781102 0.205956 H\n0.785692 0.218898 0.705956 H\n0.576035 0.124725 0.149123 H\n0.423965 0.875275 0.649123 H\n0.923965 0.624725 0.149123 H\n0.076035 0.375275 0.649123 H\n0.396877 0.329171 0.052904 H\n0.603123 0.670829 0.552904 H\n0.103123 0.829171 0.052904 H\n0.896877 0.170829 0.552904 H\n0.471077 0.497473 0.190193 H\n0.528923 0.502527 0.690193 H\n0.028923 0.997473 0.190193 H\n0.971077 0.002527 0.690193 H\n0.935933 0.204044 0.196440 H\n0.064067 0.795956 0.696440 H\n0.564067 0.704044 0.196440 H\n0.435933 0.295956 0.696440 H\n0.766256 0.228121 0.030507 H\n0.233744 0.771879 0.530507 H\n0.733744 0.728121 0.030507 H\n0.266256 0.271879 0.530507 H\n0.690460 0.493763 0.058131 H\n0.309540 0.506237 0.558131 H\n0.809540 0.993763 0.058131 H\n0.190460 0.006237 0.558131 H\n0.053238 0.380499 0.092425 H\n0.946762 0.619501 0.592425 H\n0.446762 0.880499 0.092425 H\n0.553238 0.119501 0.592425 H\n0.453275 0.377893 0.411295 H\n0.546725 0.622107 0.911295 H\n0.046725 0.877893 0.411295 H\n0.953275 0.122107 0.911295 H\n0.570631 0.555876 0.308093 H\n0.429369 0.444124 0.808093 H\n0.929369 0.055876 0.308093 H\n0.070631 0.944124 0.808093 H\n0.742094 0.529285 0.474555 H\n0.257906 0.470715 0.974555 H\n0.757906 0.029285 0.474555 H\n0.242094 0.970715 0.974555 H\n0.816086 0.264321 0.444634 H\n0.183914 0.735679 0.944634 H\n0.683914 0.764321 0.444634 H\n0.316086 0.235679 0.944634 H\n0.929525 0.634863 0.356218 H\n0.070475 0.365137 0.856218 H\n0.570475 0.134863 0.356218 H\n0.429525 0.865137 0.856218 H\n0.108892 0.429333 0.451596 H\n0.891108 0.570667 0.951596 H\n0.391108 0.929333 0.451596 H\n0.608892 0.070667 0.951596 H\n0.035729 0.263007 0.312504 H\n0.964271 0.736993 0.812504 H\n0.464271 0.763007 0.312504 H\n0.535729 0.236993 0.812504 H\n0.220464 0.479323 0.298340 H\n0.779536 0.520677 0.798340 H\n0.279536 0.979323 0.298340 H\n0.720464 0.020677 0.798340 H\n",
"nsites": 160,
"nelements": 3,
"elements": [
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"B",
"H"
],
"chemical_system": "B-H-Rb",
"density": 1.5205428277705215,
"density_atomic": 0.09037213305004868,
"volume": 1770.457270399836,
"volume_molar": 6.663714307445747,
"formula_full": "Rb8 B80 H72",
"formula_reduced": "RbB10H9",
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"energy": -829.9977298600002,
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"is_magnetic": false,
"total_magnetization": 8.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.233000Z",
"spacegroup": 33
},
{
"id": "mp-530986",
"created_at": "2022-09-04T14:40:21.229343Z",
"structure_string": "Mg32 Si32 O96\n1.0\n5.780279 8.219744 0.000000\n-5.780279 8.219744 0.000000\n0.000000 0.007786 16.396520\nMg Si O\n32 32 96\ndirect\n0.999235 0.251589 0.122910 Mg\n0.002288 0.750043 0.123754 Mg\n0.752388 0.247612 0.000000 Mg\n0.748411 0.000765 0.877090 Mg\n0.709520 0.924316 0.055737 Mg\n0.837874 0.555384 0.068810 Mg\n0.940014 0.198846 0.308025 Mg\n0.752186 0.745539 0.250623 Mg\n0.497203 0.250474 0.626079 Mg\n0.244476 0.755524 0.500000 Mg\n0.444616 0.162126 0.931190 Mg\n0.192110 0.441061 0.562229 Mg\n0.313845 0.066272 0.561551 Mg\n0.430824 0.702826 0.808733 Mg\n0.566257 0.322478 0.316614 Mg\n0.254461 0.247814 0.749377 Mg\n0.001697 0.747884 0.621976 Mg\n0.252116 0.998303 0.378024 Mg\n0.249957 0.997712 0.876246 Mg\n0.247839 0.752161 0.000000 Mg\n0.933728 0.686155 0.438449 Mg\n0.075684 0.290480 0.944263 Mg\n0.163012 0.947379 0.186057 Mg\n0.297174 0.569176 0.191267 Mg\n0.052621 0.836988 0.813943 Mg\n0.243003 0.236476 0.251091 Mg\n0.749526 0.502797 0.373921 Mg\n0.745529 0.254471 0.500000 Mg\n0.558939 0.807890 0.437771 Mg\n0.677522 0.433743 0.683386 Mg\n0.801154 0.059986 0.691975 Mg\n0.763524 0.756997 0.748909 Mg\n0.060505 0.814911 0.315274 Si\n0.001630 0.499454 0.254524 Si\n0.805910 0.063317 0.191898 Si\n0.563751 0.320037 0.817774 Si\n0.499815 0.252295 0.127242 Si\n0.747705 0.500185 0.872758 Si\n0.500546 0.998370 0.745476 Si\n0.504179 0.998645 0.247698 Si\n0.562966 0.801758 0.943164 Si\n0.308935 0.565609 0.688922 Si\n0.679963 0.436249 0.182226 Si\n0.251435 0.500083 0.373898 Si\n0.503663 0.747952 0.125943 Si\n0.323727 0.062120 0.068884 Si\n0.434391 0.691065 0.311078 Si\n0.499804 0.500196 0.000000 Si\n0.001355 0.495821 0.752302 Si\n0.065634 0.313617 0.438919 Si\n0.185089 0.939495 0.684726 Si\n0.996755 0.251475 0.624223 Si\n0.252048 0.496337 0.874057 Si\n0.810916 0.562790 0.563190 Si\n0.198242 0.437034 0.056836 Si\n0.936683 0.194090 0.808102 Si\n0.995862 0.004138 0.500000 Si\n0.000546 0.999454 0.000000 Si\n0.937880 0.676273 0.931116 Si\n0.499917 0.748565 0.626102 Si\n0.748525 0.003245 0.375777 Si\n0.686383 0.934366 0.561081 Si\n0.497157 0.502843 0.500000 Si\n0.437210 0.189084 0.436810 Si\n0.093669 0.962556 0.317001 O\n0.949563 0.103433 0.187392 O\n0.148299 0.204626 0.368137 O\n0.831646 0.017524 0.990336 O\n0.890530 0.848505 0.340989 O\n0.890271 0.730523 0.024124 O\n0.020729 0.334613 0.234769 O\n0.926752 0.604697 0.178227 O\n0.821496 0.900831 0.167952 O\n0.605653 0.469885 0.815052 O\n0.896635 0.580245 0.328990 O\n0.684322 0.155859 0.125449 O\n0.625810 0.209431 0.893041 O\n0.452665 0.617469 0.686389 O\n0.522176 0.339882 0.034699 O\n0.628652 0.938921 0.318792 O\n0.598076 0.948911 0.941236 O\n0.790569 0.374190 0.106959 O\n0.648310 0.686526 0.870429 O\n0.737469 0.383663 0.273952 O\n0.615931 0.750775 0.039090 O\n0.568966 0.870806 0.178891 O\n0.648100 0.608640 0.167206 O\n0.331089 0.527575 0.469116 O\n0.391360 0.351900 0.832794 O\n0.467488 0.113390 0.070068 O\n0.598943 0.677532 0.327797 O\n0.660118 0.477824 0.965301 O\n0.376614 0.254252 0.525670 O\n0.522472 0.826555 0.723116 O\n0.761295 0.107431 0.289521 O\n0.419755 0.103365 0.671010 O\n0.322468 0.401057 0.672203 O\n0.395303 0.073248 0.821773 O\n0.209759 0.641718 0.611699 O\n0.249225 0.384069 0.960910 O\n0.134868 0.682841 0.381923 O\n0.345200 0.014917 0.273035 O\n0.400712 0.815421 0.919638 O\n0.530115 0.394347 0.184948 O\n0.361813 0.889243 0.085085 O\n0.441188 0.625630 0.069673 O\n0.392272 0.733400 0.212430 O\n0.269477 0.109729 0.975876 O\n0.011135 0.838336 0.512833 O\n0.129194 0.431034 0.821109 O\n0.124095 0.452406 0.434357 O\n0.317159 0.865132 0.618077 O\n0.206029 0.128540 0.139620 O\n0.382531 0.547335 0.313611 O\n0.374370 0.558812 0.930327 O\n0.482879 0.166379 0.221837 O\n0.244345 0.885000 0.775709 O\n0.101431 0.273404 0.538190 O\n0.061079 0.371348 0.681208 O\n0.151495 0.109470 0.659011 O\n0.962830 0.588836 0.559924 O\n0.099169 0.178504 0.832048 O\n0.161664 0.988865 0.487167 O\n0.368406 0.316297 0.365689 O\n0.266600 0.607728 0.787570 O\n0.313474 0.351690 0.129571 O\n0.104873 0.915721 0.924616 O\n0.184579 0.599288 0.080362 O\n0.084279 0.895127 0.075384 O\n0.726596 0.898569 0.461810 O\n0.982476 0.168354 0.009664 O\n0.115000 0.755655 0.224291 O\n0.833621 0.517121 0.778163 O\n0.900786 0.330996 0.420674 O\n0.037444 0.906331 0.682999 O\n0.110757 0.638187 0.914915 O\n0.173445 0.477528 0.276884 O\n0.841400 0.393228 0.588707 O\n0.929029 0.131903 0.569790 O\n0.892569 0.238705 0.710479 O\n0.745748 0.623386 0.474330 O\n0.844141 0.315678 0.874551 O\n0.683703 0.631594 0.634311 O\n0.896567 0.050437 0.812608 O\n0.868097 0.070971 0.430210 O\n0.985083 0.654800 0.726965 O\n0.051089 0.401924 0.058764 O\n0.871460 0.793971 0.860380 O\n0.795374 0.851701 0.631863 O\n0.603964 0.429221 0.425148 O\n0.886610 0.532512 0.929932 O\n0.669004 0.099214 0.579326 O\n0.570779 0.396036 0.574852 O\n0.472425 0.668911 0.530884 O\n0.616337 0.262531 0.726048 O\n0.606772 0.158600 0.411293 O\n0.665387 0.979271 0.765231 O\n0.358282 0.790241 0.388301 O\n0.547594 0.875905 0.565643 O\n0.411164 0.037170 0.440076 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.423695517262833,
"density_atomic": 0.10269072281772212,
"volume": 1558.076480618438,
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"formula_full": "Mg32 Si32 O96",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -1198.23374226,
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"updated_at": "2021-11-28T01:34:55.145000Z",
"spacegroup": 5
}
]
}