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"elements": [
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],
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"density": 2.39153285121769,
"density_atomic": 0.08065420378809912,
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"volume_molar": 7.466617333204141,
"formula_full": "Na12 Be12 B12 P24 O100",
"formula_reduced": "Na3Be3B3P6O25",
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"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 213
},
{
"id": "mp-1201202",
"created_at": "2022-09-04T14:44:02.039370Z",
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"elements": [
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],
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"density": 5.9224616118928255,
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"volume": 4370.1237033569405,
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"formula_full": "Cd96 As64",
"formula_reduced": "Cd3As2",
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"energy": -398.33671321,
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"updated_at": "2021-11-28T01:36:20.208000Z",
"spacegroup": 133
},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.634821 0.000000 0.000000\n-0.000000 13.658398 0.000000\n0.000000 0.000000 13.807915\nRb Mg Si O\n16 8 40 96\ndirect\n0.646675 0.152979 0.354227 Rb\n0.146675 0.347021 0.645773 Rb\n0.353325 0.652979 0.145773 Rb\n0.853325 0.847021 0.854227 Rb\n0.353325 0.847021 0.645773 Rb\n0.853325 0.652979 0.354227 Rb\n0.646675 0.347021 0.854227 Rb\n0.146675 0.152979 0.145773 Rb\n0.899691 0.389209 0.108870 Rb\n0.399691 0.110791 0.891130 Rb\n0.100309 0.889209 0.391130 Rb\n0.600309 0.610791 0.608870 Rb\n0.100309 0.610791 0.891130 Rb\n0.600309 0.889209 0.108870 Rb\n0.899691 0.110791 0.608870 Rb\n0.399691 0.389209 0.391130 Rb\n0.868612 0.828606 0.564939 Mg\n0.368612 0.671394 0.435061 Mg\n0.131388 0.328606 0.935061 Mg\n0.631388 0.171394 0.064939 Mg\n0.131388 0.171394 0.435061 Mg\n0.631388 0.328606 0.564939 Mg\n0.868612 0.671394 0.064939 Mg\n0.368612 0.828606 0.935061 Mg\n0.607079 0.656843 0.899621 Si\n0.107079 0.843157 0.100379 Si\n0.392921 0.156843 0.600379 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"formula_reduced": "CoH22C3(N3O4)2",
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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",
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"elements": [
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],
"chemical_system": "Cd-H-O-Rb-S",
"density": 3.2540292313587247,
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"volume_molar": 7.5482988151448485,
"formula_full": "Rb8 Cd12 H40 S16 O84",
"formula_reduced": "Rb2Cd3H10S4O21",
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"updated_at": "2021-11-28T01:38:09.193000Z",
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},
{
"id": "mp-1199657",
"created_at": "2022-09-04T14:44:41.766750Z",
"structure_string": "Ta12 H80 C16 Br32 N4 O16\n1.0\n0.000000 -12.821100 0.000000\n-12.539828 -6.410550 0.000000\n-0.896465 -6.410550 -15.004760\nTa H C Br N O\n12 80 16 32 4 16\ndirect\n0.114180 0.230376 0.613955 Ta\n0.958511 0.269624 0.886045 Ta\n0.885820 0.769624 0.386045 Ta\n0.041489 0.730376 0.113955 Ta\n0.971740 0.134589 0.767332 Ta\n0.873661 0.365411 0.732668 Ta\n0.028260 0.865411 0.232668 Ta\n0.126339 0.634589 0.267332 Ta\n0.198801 0.134528 0.766864 Ta\n0.100194 0.365472 0.733136 Ta\n0.801199 0.865472 0.233136 Ta\n0.899806 0.634528 0.266864 Ta\n0.269747 0.225103 0.425581 H\n0.920431 0.274897 0.074419 H\n0.730253 0.774897 0.574419 H\n0.079569 0.725103 0.925581 H\n0.165086 0.190217 0.427526 H\n0.782829 0.309783 0.072474 H\n0.834914 0.809783 0.572474 H\n0.217171 0.690217 0.927526 H\n0.815051 0.022711 0.784151 H\n0.621913 0.477289 0.715849 H\n0.184949 0.977289 0.215849 H\n0.378087 0.522711 0.284151 H\n0.940307 0.928285 0.794315 H\n0.662906 0.571715 0.705685 H\n0.059693 0.071715 0.205685 H\n0.337094 0.428285 0.294315 H\n0.423841 0.934839 0.756888 H\n0.115568 0.565161 0.743112 H\n0.576159 0.065161 0.243112 H\n0.884432 0.434839 0.256888 H\n0.450100 0.021837 0.782198 H\n0.254135 0.478163 0.717802 H\n0.549900 0.978163 0.217802 H\n0.745865 0.521837 0.282198 H\n0.378354 0.587087 0.830568 H\n0.796009 0.912913 0.669432 H\n0.621646 0.412913 0.169432 H\n0.203991 0.087087 0.330568 H\n0.393541 0.693446 0.814536 H\n0.901523 0.806554 0.685464 H\n0.606459 0.306554 0.185464 H\n0.098477 0.193446 0.314536 H\n0.619725 0.681938 0.869804 H\n0.171466 0.818062 0.630196 H\n0.380275 0.318062 0.130196 H\n0.828534 0.181938 0.369804 H\n0.683966 0.779183 0.842026 H\n0.305176 0.720817 0.657974 H\n0.316034 0.220817 0.157974 H\n0.694824 0.279183 0.342026 H\n0.761364 0.649750 0.889611 H\n0.300725 0.850250 0.610389 H\n0.238636 0.350250 0.110389 H\n0.699275 0.149750 0.389611 H\n0.659745 0.878158 0.946968 H\n0.484872 0.621842 0.553032 H\n0.340255 0.121842 0.053032 H\n0.515128 0.378158 0.446968 H\n0.600589 0.845539 0.064956 H\n0.511084 0.654461 0.435044 H\n0.399411 0.154461 0.935044 H\n0.488916 0.345539 0.564956 H\n0.751203 0.758023 0.996934 H\n0.506161 0.741977 0.503066 H\n0.248797 0.241977 0.003066 H\n0.493839 0.258023 0.496934 H\n0.551749 0.694958 0.115596 H\n0.362303 0.805042 0.384404 H\n0.448251 0.305042 0.884404 H\n0.637697 0.194958 0.615596 H\n0.538706 0.628454 0.040886 H\n0.208047 0.871546 0.459114 H\n0.461294 0.371546 0.959114 H\n0.791953 0.128454 0.540886 H\n0.689208 0.604557 0.040112 H\n0.333877 0.895443 0.459888 H\n0.310792 0.395443 0.959888 H\n0.666123 0.104557 0.540112 H\n0.422063 0.783608 0.975858 H\n0.181529 0.716392 0.524142 H\n0.577937 0.216392 0.024142 H\n0.818471 0.283608 0.475858 H\n0.417730 0.866906 0.046920 H\n0.331556 0.633094 0.453080 H\n0.582270 0.133094 0.953080 H\n0.668444 0.366906 0.546920 H\n0.472846 0.889729 0.927369 H\n0.289943 0.610271 0.572631 H\n0.527154 0.110271 0.072631 H\n0.710057 0.389729 0.427369 H\n0.671183 0.712723 0.888661 C\n0.272567 0.787277 0.611339 C\n0.328817 0.287277 0.111339 C\n0.727433 0.212723 0.388661 C\n0.656756 0.813585 0.998907 C\n0.469248 0.686415 0.501093 C\n0.343244 0.186415 0.001093 C\n0.530752 0.313585 0.498907 C\n0.593893 0.664084 0.049201 C\n0.307177 0.835916 0.450799 C\n0.406107 0.335916 0.950799 C\n0.692823 0.164084 0.549201 C\n0.467549 0.829475 0.982843 C\n0.279867 0.670525 0.517157 C\n0.532451 0.170525 0.017157 C\n0.720133 0.329475 0.482843 C\n0.050041 0.082346 0.602012 Br\n0.734399 0.417654 0.897988 Br\n0.949959 0.917654 0.397988 Br\n0.265601 0.582346 0.102012 Br\n0.337439 0.080047 0.602171 Br\n0.019656 0.419953 0.897829 Br\n0.662561 0.919953 0.397829 Br\n0.980344 0.580047 0.102171 Br\n0.158418 0.960591 0.794632 Br\n0.913641 0.539409 0.705368 Br\n0.841582 0.039409 0.205368 Br\n0.086359 0.460591 0.294632 Br\n0.861549 0.129056 0.940488 Br\n0.931093 0.370944 0.559512 Br\n0.138451 0.870944 0.059512 Br\n0.068907 0.629056 0.440488 Br\n0.143471 0.129890 0.940072 Br\n0.213432 0.370110 0.559928 Br\n0.856529 0.870110 0.059928 Br\n0.786568 0.629890 0.440072 Br\n0.751629 0.250000 0.750000 Br\n0.248371 0.750000 0.250000 Br\n0.320777 0.250000 0.750000 Br\n0.679223 0.750000 0.250000 Br\n0.629854 0.027020 0.783543 Br\n0.440417 0.472980 0.716457 Br\n0.370146 0.972980 0.216457 Br\n0.559583 0.527020 0.283543 Br\n0.549904 0.760112 0.694064 Br\n0.004080 0.739888 0.805936 Br\n0.450096 0.239888 0.305936 Br\n0.995920 0.260112 0.194064 Br\n0.597323 0.754409 0.980020 N\n0.331752 0.745591 0.519980 N\n0.402677 0.245591 0.019980 N\n0.668248 0.254409 0.480020 N\n0.198346 0.209083 0.465932 O\n0.873361 0.290917 0.034068 O\n0.801654 0.790917 0.534068 O\n0.126639 0.709083 0.965932 O\n0.896661 0.007295 0.788206 O\n0.692162 0.492705 0.711794 O\n0.103339 0.992705 0.211794 O\n0.307838 0.507295 0.288206 O\n0.381805 0.002610 0.787350 O\n0.171765 0.497390 0.712650 O\n0.618195 0.997390 0.212650 O\n0.828235 0.502610 0.287350 O\n0.359839 0.647775 0.862299 O\n0.869914 0.852225 0.637701 O\n0.640161 0.352225 0.137701 O\n0.130086 0.147775 0.362299 O\n",
"nsites": 160,
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"elements": [
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"C",
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],
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"volume": 2412.3811176525487,
"volume_molar": 9.079811660793606,
"formula_full": "Ta12 H80 C16 Br32 N4 O16",
"formula_reduced": "Ta3H20C4Br8NO4",
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"energy": -858.68431337,
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"updated_at": "2021-11-28T01:36:44.414000Z",
"spacegroup": 15
},
{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 O\n0.499617 0.125834 0.499226 O\n0.499734 0.310502 0.375876 O\n0.501609 0.561191 0.376909 O\n0.499167 0.311399 0.876358 O\n0.500799 0.181635 0.132878 O\n0.499817 0.375557 0.499113 O\n0.499428 0.625258 0.998894 O\n0.500378 0.500341 0.749429 O\n0.503459 0.875895 0.999363 O\n0.504375 0.814538 0.376622 O\n0.496147 0.059531 0.875943 O\n0.501505 0.499353 0.250989 O\n0.499664 0.248634 0.750739 O\n0.499906 0.689573 0.124137 O\n0.500957 0.625653 0.498772 O\n0.498304 0.874844 0.501028 O\n0.497039 0.006909 0.251491 O\n0.502977 0.816319 0.867199 O\n0.496050 0.437167 0.622828 O\n0.500671 0.939052 0.124587 O\n0.499562 0.564157 0.875921 O\n0.500792 0.758306 0.748632 O\n0.498085 0.935387 0.632321 O\n0.499125 0.437876 0.124221 O\n0.502126 0.188013 0.623892 O\n0.502778 0.688711 0.624156 O\n0.765661 0.000884 0.999241 O\n0.765968 0.500033 0.000443 O\n0.766958 0.253537 0.499797 O\n0.766827 0.747065 0.500757 O\n0.734603 0.122445 0.250753 O\n0.752036 0.376551 0.746305 O\n0.753485 0.625638 0.251637 O\n0.734156 0.875973 0.748640 O\n0.751121 0.371984 0.250979 O\n0.750305 0.121633 0.751279 O\n0.752220 0.876606 0.248792 O\n0.752056 0.627196 0.750983 O\n0.751409 0.250167 0.001925 O\n0.750800 0.748754 0.999449 O\n0.768914 0.499636 0.499779 O\n0.749125 0.998225 0.500394 O\n0.000751 0.189038 0.125047 O\n0.998509 0.062439 0.375532 O\n0.998516 0.134376 0.498316 O\n0.996089 0.249565 0.251240 O\n0.001794 0.440061 0.117510 O\n0.002897 0.312041 0.383771 O\n0.996650 0.498195 0.252348 O\n0.002006 0.375579 0.500337 O\n0.001386 0.616825 0.000433 O\n-0.000023 0.686381 0.123563 O\n0.001047 0.558127 0.384514 O\n0.999354 0.623678 0.501074 O\n0.004714 0.749792 0.252122 O\n0.996994 0.999349 0.749661 O\n0.998350 0.192188 0.616534 O\n0.000641 0.249928 0.747491 O\n0.000278 0.441444 0.615425 O\n0.996148 0.309969 0.876245 O\n0.997534 0.501402 0.747807 O\n0.001429 0.688921 0.616889 O\n0.002413 0.558537 0.882819 O\n0.001135 0.000085 0.250819 O\n0.003008 0.751125 0.747874 O\n0.000243 0.866251 0.500991 O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
"formula_anonymous": "A7B25C32D96",
"energy": -1014.0917018,
"energy_per_atom": -6.33807313625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -948.1397018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
},
{
"id": "mp-680345",
"created_at": "2022-09-04T14:43:35.890540Z",
"structure_string": "Tl64 Br96\n1.0\n7.866730 13.744583 0.000000\n-7.866730 13.744583 0.000000\n0.000000 9.052129 26.274287\nTl Br\n64 96\ndirect\n0.638538 0.111725 0.590878 Tl\n0.213995 0.192784 0.914895 Tl\n0.793276 0.348542 0.091977 Tl\n0.951661 0.452536 0.697561 Tl\n0.361462 0.888275 0.409122 Tl\n0.810455 0.239953 0.592080 Tl\n0.386122 0.464154 0.220000 Tl\n0.639782 0.710827 0.909838 Tl\n0.418940 0.339783 0.916365 Tl\n0.151154 0.155067 0.092281 Tl\n0.913114 0.923211 0.225378 Tl\n0.086886 0.076789 0.774622 Tl\n0.339783 0.418940 0.416365 Tl\n0.786005 0.807216 0.085105 Tl\n0.192784 0.213995 0.414895 Tl\n0.452536 0.951661 0.197561 Tl\n0.581060 0.660217 0.083635 Tl\n0.299481 0.887308 0.911856 Tl\n0.700519 0.112692 0.088144 Tl\n0.500000 0.500000 0.500000 Tl\n0.239953 0.810455 0.092080 Tl\n0.807216 0.786005 0.585105 Tl\n0.739368 0.740961 0.748520 Tl\n0.065918 0.565813 0.809924 Tl\n0.189545 0.760047 0.407920 Tl\n0.848846 0.844933 0.907719 Tl\n0.000000 0.000000 0.000000 Tl\n0.740961 0.739368 0.248520 Tl\n0.888275 0.361462 0.909122 Tl\n0.500000 0.000000 0.000000 Tl\n0.224010 0.775990 0.250000 Tl\n0.613878 0.535846 0.780000 Tl\n0.934082 0.434187 0.190076 Tl\n0.289173 0.360218 0.590162 Tl\n0.923211 0.913114 0.725378 Tl\n0.048339 0.547464 0.302439 Tl\n0.076789 0.086886 0.274622 Tl\n0.259039 0.260632 0.751480 Tl\n0.155067 0.151154 0.592281 Tl\n0.660217 0.581060 0.583635 Tl\n0.760047 0.189545 0.907920 Tl\n0.000000 0.500000 0.000000 Tl\n0.547464 0.048339 0.802439 Tl\n0.111725 0.638538 0.090878 Tl\n0.264539 0.735461 0.750000 Tl\n0.775990 0.224010 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.565813 0.065918 0.309924 Tl\n0.735461 0.264539 0.250000 Tl\n0.206724 0.651458 0.908023 Tl\n0.500000 0.500000 0.000000 Tl\n0.651458 0.206724 0.408023 Tl\n0.112692 0.700519 0.588144 Tl\n0.844933 0.848846 0.407719 Tl\n0.360218 0.289173 0.090162 Tl\n0.887308 0.299481 0.411856 Tl\n0.260632 0.259039 0.251480 Tl\n0.500000 0.000000 0.500000 Tl\n0.348542 0.793276 0.591977 Tl\n0.464154 0.386122 0.720000 Tl\n0.434187 0.934082 0.690076 Tl\n0.535846 0.613878 0.280000 Tl\n0.710827 0.639782 0.409838 Tl\n0.669310 0.808426 0.999199 Br\n0.713427 0.181982 0.185120 Br\n0.708269 0.431885 0.500379 Br\n0.558836 0.803526 0.313221 Br\n0.353649 0.275824 0.820771 Br\n0.031768 0.556081 0.579241 Br\n0.308020 0.512607 0.015139 Br\n0.543126 0.326485 0.305010 Br\n0.166624 0.451822 0.922236 Br\n0.291731 0.568115 0.499621 Br\n0.682608 0.993483 0.498303 Br\n0.487393 0.691980 0.484861 Br\n0.666137 0.923006 0.683654 Br\n0.307277 0.066412 0.799460 Br\n0.022385 0.159011 0.514105 Br\n0.235507 0.167960 0.184572 Br\n0.080453 0.037796 0.399758 Br\n0.832040 0.764493 0.315428 Br\n0.764493 0.832040 0.815428 Br\n0.855814 0.047835 0.818739 Br\n0.968232 0.443919 0.420759 Br\n0.692723 0.933588 0.200540 Br\n0.167960 0.235507 0.684572 Br\n0.673515 0.456874 0.194990 Br\n0.081912 0.603419 0.422819 Br\n0.111156 0.411376 0.078452 Br\n0.209814 0.453351 0.702443 Br\n0.888844 0.588624 0.921548 Br\n0.221701 0.937630 0.681675 Br\n0.333863 0.076994 0.316346 Br\n0.076994 0.333863 0.816346 Br\n0.181982 0.713427 0.685120 Br\n0.047835 0.855814 0.318739 Br\n0.803526 0.558836 0.813221 Br\n0.143897 0.694340 0.209247 Br\n0.451822 0.166624 0.422236 Br\n0.396581 0.918088 0.077181 Br\n0.993483 0.682608 0.998303 Br\n0.037796 0.080453 0.899758 Br\n0.840989 0.977615 0.985895 Br\n0.453830 0.505202 0.600404 Br\n0.693143 0.401717 0.682117 Br\n0.933588 0.692723 0.700540 Br\n0.790186 0.546649 0.297557 Br\n0.159011 0.022385 0.014105 Br\n0.806860 0.147594 0.485788 Br\n0.808426 0.669310 0.499199 Br\n0.691980 0.487393 0.984861 Br\n0.598283 0.306857 0.817883 Br\n0.456874 0.673515 0.694990 Br\n0.147594 0.806860 0.985788 Br\n0.977615 0.840989 0.485895 Br\n0.856103 0.305660 0.790753 Br\n0.778299 0.062370 0.318325 Br\n0.694340 0.143897 0.709247 Br\n0.401717 0.693143 0.182117 Br\n0.646351 0.724176 0.179229 Br\n0.305660 0.856103 0.290753 Br\n0.919547 0.962204 0.600242 Br\n0.196474 0.441164 0.186779 Br\n0.556081 0.031768 0.079241 Br\n0.548178 0.833376 0.577764 Br\n0.603419 0.081912 0.922819 Br\n0.286573 0.818018 0.814880 Br\n0.923006 0.666137 0.183654 Br\n0.411376 0.111156 0.578452 Br\n0.724176 0.646351 0.679229 Br\n0.918088 0.396581 0.577181 Br\n0.431885 0.708269 0.000379 Br\n0.006517 0.317392 0.001697 Br\n0.443919 0.968232 0.920759 Br\n0.441164 0.196474 0.686779 Br\n0.306857 0.598283 0.317883 Br\n0.833376 0.548178 0.077764 Br\n0.275824 0.353649 0.320771 Br\n0.505202 0.453830 0.100404 Br\n0.191574 0.330690 0.500801 Br\n0.453351 0.209814 0.202443 Br\n0.066412 0.307277 0.299460 Br\n0.193140 0.852406 0.514212 Br\n0.330690 0.191574 0.000801 Br\n0.317392 0.006517 0.501697 Br\n0.546649 0.790186 0.797557 Br\n0.937630 0.221701 0.181675 Br\n0.062370 0.778299 0.818325 Br\n0.962204 0.919547 0.100242 Br\n0.852406 0.193140 0.014212 Br\n0.588624 0.888844 0.421548 Br\n0.952165 0.144186 0.681261 Br\n0.326485 0.543126 0.805010 Br\n0.568115 0.291731 0.999621 Br\n0.494798 0.546170 0.899596 Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
"Br"
],
"chemical_system": "Br-Tl",
"density": 6.0646812018361,
"density_atomic": 0.028160037875270147,
"volume": 5681.810539768852,
"volume_molar": 21.385414276337254,
"formula_full": "Tl64 Br96",
"formula_reduced": "Tl2Br3",
"formula_anonymous": "A2B3",
"energy": -477.11844329,
"energy_per_atom": -2.9819902705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.85444329,
"band_gap": 1.2594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.001000Z",
"spacegroup": 15
},
{
"id": "mp-706367",
"created_at": "2022-09-04T14:44:01.212959Z",
"structure_string": "K8 Ca8 P24 H32 O88\n1.0\n12.826004 0.000000 0.000000\n0.000000 7.913730 0.000000\n0.000000 0.246473 20.560215\nK Ca P H O\n8 8 24 32 88\ndirect\n0.730640 0.986883 0.336661 K\n0.230640 0.013117 0.163339 K\n0.269360 0.013117 0.663339 K\n0.769360 0.986883 0.836661 K\n0.550497 0.736963 0.165654 K\n0.050497 0.263037 0.334346 K\n0.449503 0.263037 0.834346 K\n0.949503 0.736963 0.665654 K\n0.754471 0.508602 0.375549 Ca\n0.254471 0.491398 0.124451 Ca\n0.245529 0.491398 0.624451 Ca\n0.745529 0.508602 0.875549 Ca\n0.303692 0.000280 0.413089 Ca\n0.803692 0.999720 0.086911 Ca\n0.696308 0.999720 0.586911 Ca\n0.196308 0.000280 0.913089 Ca\n0.828441 0.685494 0.216845 P\n0.328441 0.314506 0.283155 P\n0.171559 0.314506 0.783155 P\n0.671559 0.685494 0.716845 P\n0.992244 0.668699 0.117115 P\n0.492244 0.331301 0.382885 P\n0.007756 0.331301 0.882885 P\n0.507756 0.668699 0.617115 P\n0.504249 0.700820 0.361419 P\n0.004249 0.299180 0.138581 P\n0.495751 0.299180 0.638581 P\n0.995751 0.700820 0.861419 P\n0.814340 0.316058 0.218242 P\n0.314340 0.683942 0.281758 P\n0.185660 0.683942 0.781758 P\n0.685660 0.316058 0.718242 P\n0.613795 0.831941 0.979121 P\n0.113795 0.168059 0.520879 P\n0.386205 0.168059 0.020879 P\n0.886205 0.831941 0.479121 P\n0.611139 0.211067 0.983111 P\n0.111139 0.788933 0.516889 P\n0.388861 0.788933 0.016889 P\n0.888861 0.211067 0.483111 P\n0.631897 0.087532 0.201953 H\n0.131897 0.912468 0.298047 H\n0.368103 0.912468 0.798047 H\n0.868103 0.087532 0.701953 H\n0.035658 0.868865 0.256182 H\n0.535658 0.131135 0.243818 H\n0.964342 0.131135 0.743818 H\n0.464342 0.868865 0.756182 H\n0.801448 0.413502 0.005645 H\n0.301448 0.586498 0.494355 H\n0.198552 0.586498 0.994355 H\n0.698552 0.413502 0.505645 H\n0.162447 0.398599 0.984673 H\n0.662447 0.601401 0.515327 H\n0.837553 0.601401 0.015327 H\n0.337553 0.398599 0.484673 H\n0.073864 0.049731 0.036330 H\n0.573864 0.950269 0.463670 H\n0.926136 0.950269 0.963670 H\n0.426136 0.049731 0.536330 H\n0.630890 0.122473 0.449916 H\n0.130890 0.877527 0.050084 H\n0.369110 0.877527 0.550084 H\n0.869110 0.122473 0.949916 H\n0.609095 0.353758 0.136726 H\n0.109095 0.646242 0.363274 H\n0.390905 0.646242 0.863274 H\n0.890905 0.353758 0.636726 H\n0.989077 0.627818 0.362193 H\n0.489077 0.372182 0.137807 H\n0.010923 0.372182 0.637807 H\n0.510923 0.627818 0.862193 H\n0.767181 0.818760 0.181067 O\n0.267181 0.181240 0.318933 O\n0.232819 0.181240 0.818933 O\n0.732819 0.818760 0.681067 O\n0.832771 0.685395 0.289469 O\n0.332771 0.314605 0.210531 O\n0.167229 0.314605 0.710531 O\n0.667229 0.685395 0.789469 O\n0.949586 0.687896 0.191684 O\n0.449586 0.312104 0.308316 O\n0.050414 0.312104 0.808316 O\n0.550414 0.687896 0.691684 O\n0.424505 0.231154 0.428832 O\n0.924505 0.768846 0.071168 O\n0.575495 0.768846 0.571168 O\n0.075495 0.231154 0.928832 O\n0.607448 0.297268 0.380367 O\n0.107448 0.702732 0.119633 O\n0.392552 0.702732 0.619633 O\n0.892552 0.297268 0.880367 O\n0.467403 0.528364 0.398226 O\n0.967403 0.471636 0.101774 O\n0.532597 0.471636 0.601774 O\n0.032597 0.528364 0.898226 O\n0.464952 0.846319 0.400743 O\n0.964952 0.153681 0.099257 O\n0.535048 0.153681 0.599257 O\n0.035048 0.846319 0.900743 O\n0.616978 0.690623 0.343551 O\n0.116978 0.309377 0.156449 O\n0.383022 0.309377 0.656449 O\n0.883022 0.690623 0.843551 O\n0.940278 0.307585 0.207340 O\n0.440278 0.692415 0.292660 O\n0.059722 0.692415 0.792660 O\n0.559722 0.307585 0.707340 O\n0.760598 0.193217 0.174315 O\n0.260598 0.806783 0.325685 O\n0.239402 0.806783 0.825685 O\n0.739402 0.193217 0.674315 O\n0.298449 0.695453 0.209685 O\n0.798449 0.304547 0.290315 O\n0.701551 0.304547 0.790315 O\n0.201551 0.695453 0.709685 O\n0.285076 0.495859 0.309085 O\n0.785076 0.504141 0.190915 O\n0.714924 0.504141 0.690915 O\n0.214924 0.495859 0.809085 O\n0.656266 0.837574 0.047304 O\n0.156266 0.162426 0.452696 O\n0.343734 0.162426 0.952696 O\n0.843734 0.837574 0.547304 O\n0.331261 0.254540 0.074814 O\n0.831261 0.745460 0.425186 O\n0.668739 0.745460 0.925186 O\n0.168739 0.254540 0.574814 O\n0.503157 0.245962 0.021364 O\n0.003157 0.754038 0.478636 O\n0.496843 0.754038 0.978636 O\n0.996843 0.245962 0.521364 O\n0.697106 0.211024 0.032822 O\n0.197106 0.788976 0.467178 O\n0.302894 0.788976 0.967178 O\n0.802894 0.211024 0.532822 O\n0.381091 0.671752 0.074503 O\n0.881091 0.328248 0.425497 O\n0.618909 0.328248 0.925497 O\n0.118909 0.671752 0.574503 O\n0.407546 0.975037 0.047663 O\n0.907546 0.024963 0.452337 O\n0.592454 0.024963 0.952337 O\n0.092454 0.975037 0.547663 O\n0.078814 0.964455 0.269762 O\n0.578814 0.035545 0.230238 O\n0.921186 0.035545 0.730238 O\n0.421186 0.964455 0.769762 O\n0.182075 0.481141 0.017391 O\n0.682075 0.518859 0.482609 O\n0.817925 0.518859 0.982609 O\n0.317925 0.481141 0.517391 O\n0.639401 0.011395 0.471386 O\n0.139401 0.988605 0.028614 O\n0.360599 0.988605 0.528614 O\n0.860599 0.011395 0.971386 O\n0.051934 0.598873 0.338115 O\n0.551934 0.401127 0.161885 O\n0.948066 0.401127 0.661885 O\n0.448066 0.598873 0.838115 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-P",
"density": 2.2414699074467705,
"density_atomic": 0.07666898801597669,
"volume": 2086.8933338034717,
"volume_molar": 7.854728379543858,
"formula_full": "K8 Ca8 P24 H32 O88",
"formula_reduced": "KCaP3H4O11",
"formula_anonymous": "ABC3D4E11",
"energy": -1080.4523213,
"energy_per_atom": -6.752827008125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.9963213,
"band_gap": 5.2022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.185000Z",
"spacegroup": 14
}
]
}