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{
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"structure_string": "Mo8 As4 H72 C24 N4 O48\n1.0\n10.538785 0.000000 0.000000\n0.000000 12.895597 0.000000\n0.000000 5.708202 13.208383\nMo As H C N O\n8 4 72 24 4 48\ndirect\n0.533450 0.208570 0.109714 Mo\n0.033450 0.291430 0.890286 Mo\n0.466550 0.791430 0.890286 Mo\n0.966550 0.708570 0.109714 Mo\n0.366449 0.032414 0.342675 Mo\n0.866449 0.467586 0.657325 Mo\n0.633551 0.967586 0.657325 Mo\n0.133551 0.532414 0.342675 Mo\n0.366687 0.967992 0.134073 As\n0.866687 0.532008 0.865927 As\n0.633313 0.032008 0.865927 As\n0.133313 0.467992 0.134073 As\n0.287364 0.974160 0.969385 H\n0.787364 0.525840 0.030615 H\n0.712636 0.025840 0.030615 H\n0.212636 0.474160 0.969385 H\n0.166744 0.922727 0.065710 H\n0.666744 0.577273 0.934290 H\n0.833256 0.077273 0.934290 H\n0.333256 0.422727 0.065710 H\n0.202306 0.071997 0.007719 H\n0.702306 0.428003 0.992281 H\n0.797694 0.928003 0.992281 H\n0.297694 0.571997 0.007719 H\n0.500155 0.813867 0.120603 H\n0.000155 0.686133 0.879397 H\n0.499845 0.186133 0.879397 H\n0.999845 0.313867 0.120603 H\n0.522917 0.824338 0.240664 H\n0.022917 0.675662 0.759336 H\n0.477083 0.175662 0.759336 H\n0.977083 0.324338 0.240664 H\n0.382164 0.757485 0.219122 H\n0.882164 0.742515 0.780878 H\n0.617836 0.242515 0.780878 H\n0.117836 0.257485 0.219122 H\n0.384041 0.443374 0.812132 H\n0.884041 0.056626 0.187868 H\n0.615959 0.556626 0.187868 H\n0.115959 0.943374 0.812132 H\n0.539234 0.452874 0.757566 H\n0.039234 0.047126 0.242434 H\n0.460766 0.547126 0.242434 H\n0.960766 0.952874 0.757566 H\n0.486542 0.561093 0.796161 H\n0.986542 0.938907 0.203839 H\n0.513458 0.438907 0.203839 H\n0.013458 0.061093 0.796161 H\n0.288851 0.424294 0.670129 H\n0.788851 0.075706 0.329871 H\n0.711149 0.575706 0.329871 H\n0.211149 0.924294 0.670129 H\n0.322197 0.521362 0.543169 H\n0.822197 0.978638 0.456831 H\n0.677803 0.478638 0.456831 H\n0.177803 0.021362 0.543169 H\n0.444875 0.427998 0.618461 H\n0.944875 0.072002 0.381539 H\n0.555125 0.572002 0.381539 H\n0.055125 0.927998 0.618461 H\n0.583159 0.592634 0.588928 H\n0.083159 0.907366 0.411072 H\n0.416841 0.407366 0.411072 H\n0.916841 0.092634 0.588928 H\n0.460568 0.690180 0.518489 H\n0.960568 0.809820 0.481511 H\n0.539432 0.309820 0.481511 H\n0.039432 0.190180 0.518489 H\n0.529851 0.701477 0.627830 H\n0.029851 0.798523 0.372170 H\n0.470149 0.298523 0.372170 H\n0.970149 0.201477 0.627830 H\n0.216298 0.576045 0.713246 H\n0.716298 0.923955 0.286754 H\n0.783702 0.423955 0.286754 H\n0.283702 0.076045 0.713246 H\n0.320513 0.692632 0.699150 H\n0.820513 0.807368 0.300850 H\n0.679487 0.307368 0.300850 H\n0.179487 0.192632 0.699150 H\n0.252733 0.680182 0.589622 H\n0.752733 0.819818 0.410378 H\n0.747267 0.319818 0.410378 H\n0.247267 0.180182 0.589622 H\n0.240761 0.986357 0.032241 C\n0.740761 0.513643 0.967759 C\n0.759239 0.013643 0.967759 C\n0.259239 0.486357 0.032241 C\n0.453104 0.824046 0.184402 C\n0.953104 0.675954 0.815598 C\n0.546896 0.175954 0.815598 C\n0.046896 0.324046 0.184402 C\n0.456597 0.500742 0.764491 C\n0.956597 0.999258 0.235509 C\n0.543403 0.499258 0.235509 C\n0.043403 0.000742 0.764491 C\n0.361538 0.478357 0.619455 C\n0.861538 0.021643 0.380545 C\n0.638462 0.521643 0.380545 C\n0.138462 0.978357 0.619455 C\n0.501421 0.642822 0.593595 C\n0.001421 0.857178 0.406405 C\n0.498579 0.357178 0.406405 C\n0.998579 0.142822 0.593595 C\n0.289513 0.633398 0.666343 C\n0.789513 0.866602 0.333657 C\n0.710487 0.366602 0.333657 C\n0.210487 0.133398 0.666343 C\n0.402090 0.564244 0.660288 N\n0.902090 0.935756 0.339712 N\n0.597910 0.435756 0.339712 N\n0.097910 0.064244 0.660288 N\n0.709003 0.158167 0.108274 O\n0.209003 0.341833 0.891726 O\n0.290997 0.841833 0.891726 O\n0.790997 0.658167 0.108274 O\n0.700206 0.246873 0.147873 O\n0.200206 0.253127 0.852127 O\n0.299794 0.753127 0.852127 O\n0.799794 0.746873 0.147873 O\n0.457495 0.285221 0.190023 O\n0.957495 0.214779 0.809977 O\n0.542505 0.714779 0.809977 O\n0.042505 0.785221 0.190023 O\n0.365108 0.204008 0.182153 O\n0.865108 0.295992 0.817847 O\n0.634892 0.795992 0.817847 O\n0.134892 0.704008 0.182153 O\n0.196369 0.092370 0.352086 O\n0.696369 0.407630 0.647914 O\n0.803631 0.907630 0.647914 O\n0.303631 0.592370 0.352086 O\n0.294998 0.131054 0.403632 O\n0.794998 0.368946 0.596368 O\n0.705002 0.868946 0.596368 O\n0.205002 0.631054 0.403632 O\n0.535109 0.087010 0.359157 O\n0.035109 0.412990 0.640843 O\n0.464891 0.912990 0.640843 O\n0.964891 0.587010 0.359157 O\n0.540806 0.047224 0.276766 O\n0.040806 0.452776 0.723234 O\n0.459194 0.952776 0.723234 O\n0.959194 0.547224 0.276766 O\n0.481697 0.071436 0.080979 O\n0.981697 0.428564 0.919021 O\n0.518303 0.928564 0.919021 O\n0.018303 0.571436 0.080979 O\n0.290420 0.987682 0.232502 O\n0.790420 0.512318 0.767498 O\n0.709580 0.012318 0.767498 O\n0.209580 0.487682 0.232502 O\n0.508923 0.308169 0.989439 O\n0.008923 0.191831 0.010561 O\n0.491077 0.691831 0.010561 O\n0.991077 0.808169 0.989439 O\n0.366199 0.899426 0.437376 O\n0.866199 0.600574 0.562624 O\n0.633801 0.100574 0.562624 O\n0.133801 0.399426 0.437376 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:35:36.812000Z",
"spacegroup": 14
},
{
"id": "mp-653631",
"created_at": "2022-09-04T14:41:58.608729Z",
"structure_string": "Ba8 Na32 Cu24 F96\n1.0\n-8.127937 8.127937 8.127937\n8.127937 -8.127937 8.127937\n8.127937 8.127937 -8.127937\nBa Na Cu F\n8 32 24 96\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.251896 0.251896 0.251896 Na\n0.250000 0.774462 0.524462 Na\n0.751896 0.500000 0.000000 Na\n0.748104 0.748104 0.748104 Na\n0.750000 0.225538 0.475538 Na\n0.504460 0.254460 0.250000 Na\n0.248104 0.500000 0.000000 Na\n0.000000 0.751896 0.500000 Na\n0.004460 0.754460 0.250000 Na\n0.754460 0.250000 0.004460 Na\n0.250000 0.274462 0.024462 Na\n0.995540 0.245540 0.750000 Na\n0.475538 0.750000 0.225538 Na\n0.750000 0.495540 0.745540 Na\n0.975538 0.750000 0.725538 Na\n0.274462 0.024462 0.250000 Na\n0.024462 0.250000 0.274462 Na\n0.000000 0.248104 0.500000 Na\n0.750000 0.995540 0.245540 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"formula_full": "Ba8 Na32 Cu24 F96",
"formula_reduced": "BaNa4Cu3F12",
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"updated_at": "2021-11-28T01:35:37.200000Z",
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{
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{
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Tl\n0.197170 0.990528 0.268584 Tl\n0.693845 0.197493 0.368542 Tl\n0.511670 0.305780 0.331495 Tl\n0.501545 0.501555 0.300312 Tl\n0.488756 0.695325 0.268586 Tl\n0.305788 0.800938 0.231345 Tl\n0.803216 0.009170 0.331499 Tl\n0.991583 0.487817 0.368530 Tl\n0.008185 0.512812 0.131595 Tl\n0.197995 0.992908 0.168492 Tl\n0.695347 0.197164 0.268591 Tl\n0.512498 0.305803 0.231345 Tl\n0.003468 0.003484 0.100691 Tl\n0.497761 0.497766 0.199564 Tl\n0.486988 0.692094 0.168504 Tl\n0.307566 0.803141 0.131576 Tl\n0.800985 0.007646 0.231357 Tl\n0.990518 0.488674 0.268584 Tl\n0.007811 0.513547 0.031314 Tl\n0.200275 0.992125 0.068674 Tl\n0.692129 0.198084 0.168507 Tl\n0.512627 0.307631 0.131571 Tl\n0.996532 0.996516 0.999309 Tl\n0.486706 0.694854 0.068718 Tl\n0.305129 0.799584 0.031291 Tl\n0.803229 0.008223 0.131603 Tl\n0.992858 0.486890 0.168492 Tl\n0.694871 0.200416 0.068709 Tl\n0.513295 0.305146 0.031282 Tl\n0.799725 0.007875 0.031326 Tl\n0.992189 0.486453 0.068686 Tl\n0.995613 0.995623 0.899108 Sb\n0.508551 0.508590 0.001727 Sb\n0.002291 0.002288 0.800454 Sb\n0.998765 0.998782 0.699752 Sb\n0.000700 0.000701 0.600139 Sb\n0.001235 0.001218 0.400248 Sb\n0.997709 0.997712 0.299546 Sb\n0.999300 0.999298 0.499861 Sb\n0.004387 0.004377 0.200892 Sb\n0.491449 0.491410 0.098273 Sb\n0.246394 0.246287 0.949285 Te\n0.148568 0.318858 0.899905 Te\n0.318831 0.850599 0.899912 Te\n0.230693 0.230599 0.846116 Te\n0.752292 0.752342 0.950443 Te\n0.149200 0.320173 0.800043 Te\n0.680107 0.148508 0.899884 Te\n0.320302 0.851284 0.800055 Te\n0.850533 0.680234 0.899899 Te\n0.236331 0.236156 0.747231 Te\n0.770342 0.770408 0.854083 Te\n0.148666 0.319461 0.699985 Te\n0.680093 0.149155 0.800026 Te\n0.319574 0.851131 0.699997 Te\n0.851250 0.680235 0.800038 Te\n0.233396 0.233231 0.646649 Te\n0.763078 0.763283 0.752655 Te\n0.148894 0.319830 0.600011 Te\n0.680287 0.148648 0.699970 Te\n0.319827 0.851182 0.600011 Te\n0.851021 0.680323 0.699977 Te\n0.235157 0.235069 0.547015 Te\n0.766871 0.766998 0.653392 Te\n0.148862 0.319751 0.499995 Te\n0.680294 0.148906 0.600008 Te\n0.319706 0.851094 0.499992 Te\n0.851139 0.680249 0.600005 Te\n0.233129 0.233002 0.446608 Te\n0.764843 0.764931 0.552985 Te\n0.148979 0.319677 0.400023 Te\n0.680173 0.148818 0.499989 Te\n0.319713 0.851352 0.400030 Te\n0.851106 0.680170 0.499989 Te\n0.236922 0.236717 0.347345 Te\n0.766604 0.766769 0.453351 Te\n0.148750 0.319765 0.299962 Te\n0.680426 0.148869 0.400003 Te\n0.319907 0.850845 0.299974 Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Te"
],
"chemical_system": "Sb-Te-Tl",
"density": 8.322443048216527,
"density_atomic": 0.029408094607123295,
"volume": 5440.6789061826685,
"volume_molar": 20.477833876871788,
"formula_full": "Tl90 Sb10 Te60",
"formula_reduced": "Tl9SbTe6",
"formula_anonymous": "AB6C9",
"energy": -513.34548332,
"energy_per_atom": -3.20840927075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.02548332,
"band_gap": 0.5497999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.561000Z",
"spacegroup": 85
},
{
"id": "mp-640274",
"created_at": "2022-09-04T14:47:29.321818Z",
"structure_string": "La24 Sn104 Rh32\n1.0\n16.124632 0.000000 -5.700918\n-8.062316 13.964341 -5.700918\n0.000000 0.000000 17.102755\nLa Sn Rh\n24 104 32\ndirect\n0.875586 0.624414 0.750000 La\n0.125105 0.374895 0.250000 La\n0.125586 0.750000 0.374414 La\n0.750000 0.374414 0.125586 La\n0.374895 0.250000 0.125105 La\n0.250210 0.875105 0.125105 La\n0.125105 0.250210 0.875105 La\n0.374414 0.125586 0.750000 La\n0.875105 0.250000 0.624895 La\n0.751172 0.125586 0.875586 La\n0.624895 0.249790 0.374895 La\n0.624414 0.374414 0.748828 La\n0.125586 0.875586 0.751172 La\n0.624414 0.750000 0.875586 La\n0.250000 0.125105 0.374895 La\n0.374414 0.748828 0.624414 La\n0.624895 0.875105 0.250000 La\n0.875586 0.751172 0.125586 La\n0.875105 0.125105 0.250210 La\n0.748828 0.624414 0.374414 La\n0.250000 0.624895 0.875105 La\n0.249790 0.374895 0.624895 La\n0.750000 0.875586 0.624414 La\n0.374895 0.624895 0.249790 La\n0.423390 0.076435 0.346458 Sn\n0.076435 0.229977 0.653045 Sn\n0.001770 0.500000 0.000000 Sn\n0.577554 0.346057 0.923209 Sn\n0.930683 0.074106 0.856536 Sn\n0.923209 0.577554 0.346057 Sn\n0.643464 0.717570 0.074148 Sn\n0.079776 0.921288 0.158722 Sn\n0.262566 0.841511 0.921288 Sn\n0.841511 0.921288 0.262566 Sn\n0.658489 0.237434 0.578712 Sn\n0.643464 0.425894 0.569317 Sn\n0.356578 0.782430 0.425894 Sn\n0.654345 0.576791 0.922848 Sn\n0.578712 0.658489 0.237434 Sn\n0.846955 0.076932 0.423390 Sn\n0.578712 0.420224 0.341278 Sn\n0.229977 0.653045 0.076435 Sn\n0.856536 0.425852 0.782430 Sn\n0.076435 0.346458 0.423390 Sn\n0.076932 0.423390 0.846955 Sn\n0.930683 0.356578 0.074148 Sn\n0.856536 0.930683 0.074106 Sn\n0.717570 0.074148 0.643464 Sn\n0.921288 0.262566 0.841511 Sn\n0.717570 0.143422 0.074106 Sn\n0.578946 0.841511 0.420224 Sn\n0.229977 0.076932 0.153542 Sn\n0.420224 0.578946 0.841511 Sn\n0.356578 0.074148 0.930683 Sn\n0.921288 0.158722 0.079776 Sn\n0.923209 0.845655 0.577152 Sn\n0.074106 0.856536 0.930683 Sn\n0.423068 0.653045 0.076610 Sn\n0.143422 0.569317 0.425852 Sn\n0.237434 0.158722 0.578946 Sn\n0.577554 0.731497 0.654345 Sn\n0.498230 0.500000 1.000000 Sn\n0.578946 0.237434 0.158722 Sn\n0.845655 0.768503 0.922446 Sn\n0.074148 0.643464 0.717570 Sn\n0.153943 0.922446 0.576791 Sn\n0.498230 0.498230 0.498230 Sn\n0.731497 0.577152 0.153943 Sn\n0.654345 0.577554 0.731497 Sn\n0.577152 0.923209 0.845655 Sn\n0.921054 0.079776 0.658489 Sn\n0.569317 0.643464 0.425894 Sn\n0.922848 0.768503 0.346057 Sn\n0.569317 0.425852 0.143422 Sn\n0.153943 0.731497 0.577152 Sn\n0.425894 0.569317 0.643464 Sn\n0.846955 0.270023 0.423565 Sn\n0.425852 0.782430 0.856536 Sn\n0.346458 0.423390 0.076435 Sn\n0.782430 0.425894 0.356578 Sn\n0.845655 0.577152 0.923209 Sn\n0.074106 0.717570 0.143422 Sn\n0.153542 0.229977 0.076932 Sn\n0.237434 0.578712 0.658489 Sn\n0.658489 0.921054 0.079776 Sn\n0.346057 0.922848 0.768503 Sn\n0.500000 0.000000 0.498230 Sn\n0.423390 0.846955 0.076932 Sn\n0.922446 0.845655 0.768503 Sn\n0.346057 0.923209 0.577554 Sn\n0.653045 0.076435 0.229977 Sn\n0.153542 0.423565 0.076610 Sn\n0.158722 0.079776 0.921288 Sn\n0.576791 0.922848 0.654345 Sn\n0.001770 0.001770 0.001770 Sn\n0.782430 0.856536 0.425852 Sn\n0.768503 0.922446 0.845655 Sn\n0.921054 0.341278 0.262566 Sn\n0.425894 0.356578 0.782430 Sn\n0.341278 0.578712 0.420224 Sn\n0.076610 0.153542 0.423565 Sn\n0.000000 0.498230 0.500000 Sn\n0.074148 0.930683 0.356578 Sn\n0.420224 0.341278 0.578712 Sn\n0.653045 0.076610 0.423068 Sn\n0.423565 0.076610 0.153542 Sn\n0.270023 0.423565 0.846955 Sn\n0.341278 0.262566 0.921054 Sn\n0.500000 0.000000 0.001770 Sn\n0.262566 0.921054 0.341278 Sn\n0.577152 0.153943 0.731497 Sn\n0.076932 0.153542 0.229977 Sn\n0.270023 0.346458 0.423068 Sn\n0.143422 0.074106 0.717570 Sn\n0.576791 0.153943 0.922446 Sn\n1.000000 0.001770 0.500000 Sn\n0.922446 0.576791 0.153943 Sn\n0.922848 0.654345 0.576791 Sn\n0.076610 0.423068 0.653045 Sn\n0.346458 0.423068 0.270023 Sn\n0.768503 0.346057 0.922848 Sn\n0.423565 0.846955 0.270023 Sn\n0.425852 0.143422 0.569317 Sn\n0.423068 0.270023 0.346458 Sn\n0.841511 0.420224 0.578946 Sn\n0.158722 0.578946 0.237434 Sn\n0.079776 0.658489 0.921054 Sn\n0.731497 0.654345 0.577554 Sn\n0.500248 0.750248 0.500496 Rh\n0.249828 0.499655 0.499828 Rh\n0.499655 0.499828 0.249828 Rh\n0.750248 0.500496 0.500248 Rh\n0.000345 0.250172 0.000172 Rh\n0.500000 0.000000 0.750000 Rh\n0.250000 0.750248 0.749752 Rh\n0.749752 0.999752 0.999504 Rh\n0.000172 0.499828 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.500000 0.000000 Rh\n0.749752 0.250000 0.750248 Rh\n0.999752 0.999504 0.749752 Rh\n0.500000 0.000000 0.250000 Rh\n0.000172 0.000345 0.250172 Rh\n0.000000 0.250000 0.500000 Rh\n0.250172 0.000172 0.000345 Rh\n0.499828 0.750000 0.000172 Rh\n0.750000 0.249828 0.250172 Rh\n0.499828 0.249828 0.499655 Rh\n0.750248 0.749752 0.250000 Rh\n0.500248 0.250000 0.999752 Rh\n0.750000 0.750000 0.750000 Rh\n0.500496 0.500248 0.750248 Rh\n0.000000 0.750000 0.500000 Rh\n0.250172 0.750000 0.249828 Rh\n0.250000 0.999752 0.500248 Rh\n0.750000 0.000172 0.499828 Rh\n0.999504 0.749752 0.999752 Rh\n0.750000 0.500000 0.000000 Rh\n0.999752 0.500248 0.250000 Rh\n0.249828 0.250172 0.750000 Rh\n",
"nsites": 160,
"nelements": 3,
"elements": [
"La",
"Sn",
"Rh"
],
"chemical_system": "La-Rh-Sn",
"density": 8.180849619048912,
"density_atomic": 0.04154738084011693,
"volume": 3851.0249446460584,
"volume_molar": 14.494633929331108,
"formula_full": "La24 Sn104 Rh32",
"formula_reduced": "La3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -868.90176866,
"energy_per_atom": -5.430636054125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -868.90176866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.352000Z",
"spacegroup": 214
},
{
"id": "mp-15125",
"created_at": "2022-09-04T14:48:04.282712Z",
"structure_string": "Rb16 Cd8 Si40 O96\n1.0\n13.622084 0.000000 0.000000\n0.000000 13.892559 0.000000\n0.000000 0.000000 14.125496\nRb Cd Si O\n16 8 40 96\ndirect\n0.124940 0.127878 0.145191 Rb\n0.624940 0.372122 0.854809 Rb\n0.875060 0.627878 0.354809 Rb\n0.375060 0.872122 0.645191 Rb\n0.875060 0.872122 0.854809 Rb\n0.375060 0.627878 0.145191 Rb\n0.124940 0.372122 0.645191 Rb\n0.624940 0.127878 0.354809 Rb\n0.866201 0.377479 0.121430 Rb\n0.366201 0.122521 0.878570 Rb\n0.133799 0.877479 0.378570 Rb\n0.633799 0.622521 0.621430 Rb\n0.133799 0.622521 0.878570 Rb\n0.633799 0.877479 0.121430 Rb\n0.866201 0.122521 0.621430 Rb\n0.366201 0.377479 0.378570 Rb\n0.387067 0.837948 0.939297 Cd\n0.887067 0.662052 0.060703 Cd\n0.612933 0.337948 0.560703 Cd\n0.112933 0.162052 0.439297 Cd\n0.612933 0.162052 0.060703 Cd\n0.112933 0.337948 0.939297 Cd\n0.387067 0.662052 0.439297 Cd\n0.887067 0.837948 0.560703 Cd\n0.342525 0.913100 0.160385 Si\n0.842525 0.586900 0.839615 Si\n0.657475 0.413100 0.339615 Si\n0.157475 0.086900 0.660385 Si\n0.657475 0.086900 0.839615 Si\n0.157475 0.413100 0.160385 Si\n0.342525 0.586900 0.660385 Si\n0.842525 0.913100 0.339615 Si\n0.402108 0.371866 0.689947 Si\n0.902108 0.128134 0.310053 Si\n0.597892 0.871866 0.810053 Si\n0.097892 0.628134 0.189947 Si\n0.597892 0.628134 0.310053 Si\n0.097892 0.871866 0.689947 Si\n0.402108 0.128134 0.189947 Si\n0.902108 0.371866 0.810053 Si\n0.157989 0.594167 0.393945 Si\n0.657989 0.905833 0.606055 Si\n0.842011 0.094167 0.106055 Si\n0.342011 0.405833 0.893945 Si\n0.842011 0.405833 0.606055 Si\n0.342011 0.094167 0.393945 Si\n0.157989 0.905833 0.893945 Si\n0.657989 0.594167 0.106055 Si\n0.080414 0.112748 0.869637 Si\n0.580414 0.387252 0.130363 Si\n0.919586 0.612748 0.630363 Si\n0.419586 0.887252 0.369637 Si\n0.919586 0.887252 0.130363 Si\n0.419586 0.612748 0.869637 Si\n0.080414 0.387252 0.369637 Si\n0.580414 0.112748 0.630363 Si\n0.635000 0.675790 0.902996 Si\n0.135000 0.824210 0.097004 Si\n0.365000 0.175790 0.597004 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{
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{
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"formula_full": "Ba8 Mo32 O120",
"formula_reduced": "BaMo4O15",
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"updated_at": "2021-11-28T01:38:12.888000Z",
"spacegroup": 60
},
{
"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,
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"volume": 1770.457270399836,
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"formula_full": "Rb8 B80 H72",
"formula_reduced": "RbB10H9",
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"energy": -829.9977298600002,
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"updated_at": "2021-11-28T01:38:15.233000Z",
"spacegroup": 33
}
]
}