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{
"id": "mp-1365085",
"created_at": "2022-09-04T14:45:59.790711Z",
"structure_string": "Ca2 Pt2 O12\n1.0\n5.773510 3.307410 0.000000\n-5.773510 3.307410 0.000000\n0.000000 0.076068 7.140588\nCa Pt O\n2 2 12\ndirect\n0.332486 0.667514 0.250000 Ca\n0.667514 0.332486 0.750000 Ca\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.204518 0.285094 0.332554 O\n0.714469 0.913701 0.336574 O\n0.083660 0.799439 0.336833 O\n0.285094 0.204518 0.832554 O\n0.799439 0.083660 0.836833 O\n0.913701 0.714469 0.836574 O\n0.795482 0.714906 0.667446 O\n0.285531 0.086299 0.663426 O\n0.916340 0.200561 0.663167 O\n0.714906 0.795482 0.167446 O\n0.200561 0.916340 0.163167 O\n0.086299 0.285531 0.163426 O\n",
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"formula_full": "Ca2 Pt2 O12",
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{
"id": "mp-23862",
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"structure_string": "Ba2 H2 I2\n1.0\n4.752471 0.000000 0.000000\n0.000000 4.752471 0.000000\n0.000000 0.000000 7.932977\nBa H I\n2 2 2\ndirect\n0.500000 0.000000 0.828975 Ba\n0.000000 0.500000 0.171025 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.661567 I\n0.500000 0.000000 0.338433 I\n",
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},
{
"id": "mp-1219484",
"created_at": "2022-09-04T14:46:00.073510Z",
"structure_string": "Sb1 Pb4\n1.0\n14.167180 -1.779840 0.000000\n14.167180 1.779840 0.000000\n13.943576 0.000000 3.074653\nSb Pb\n1 4\ndirect\n0.000000 0.000000 0.000000 Sb\n0.603673 0.603673 0.603673 Pb\n0.200182 0.200182 0.200182 Pb\n0.799818 0.799818 0.799818 Pb\n0.396327 0.396327 0.396327 Pb\n",
"nsites": 5,
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"elements": [
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"density": 10.179774389340926,
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"volume": 155.0566795272061,
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"formula_full": "Sb1 Pb4",
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"updated_at": "2021-11-28T01:37:12.724000Z",
"spacegroup": 166
},
{
"id": "mp-1203355",
"created_at": "2022-09-04T14:45:59.706548Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n9.060489 0.000000 0.000000\n0.000406 10.422565 0.000000\n-0.023520 -1.916510 19.883824\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.599147 0.251274 0.749907 K\n0.901708 0.999715 0.249841 K\n0.097247 0.497853 0.749982 K\n0.902141 0.499978 0.249840 K\n0.423889 0.250265 0.249435 Na\n0.123289 0.001378 0.748731 Na\n0.569877 0.748033 0.750890 Na\n0.424272 0.749458 0.250188 Na\n0.085001 0.122408 0.500804 Al\n0.259021 0.228249 0.637919 Al\n0.084199 0.376511 0.998837 Al\n0.258197 0.269176 0.861973 Al\n0.913291 0.374001 0.498241 Al\n0.737565 0.266475 0.361800 Al\n0.911361 0.125656 0.001501 Al\n0.737053 0.233190 0.137964 Al\n0.583393 0.371314 0.498827 Al\n0.582164 0.128372 0.000621 Al\n0.414154 0.123347 0.500943 Al\n0.413503 0.376131 0.998988 Al\n0.085195 0.622980 0.501074 Al\n0.259518 0.729147 0.638010 Al\n0.083796 0.877384 0.998607 Al\n0.256651 0.772552 0.861416 Al\n0.912483 0.873593 0.498579 Al\n0.737461 0.766369 0.361791 Al\n0.912244 0.626027 0.000988 Al\n0.737278 0.733306 0.137787 Al\n0.583174 0.870658 0.499118 Al\n0.582309 0.629089 0.000749 Al\n0.414242 0.623503 0.500473 Al\n0.412706 0.876456 0.998914 Al\n0.928963 0.225735 0.636847 Si\n0.927376 0.271462 0.863074 Si\n0.069826 0.269127 0.362360 Si\n0.069352 0.230483 0.137420 Si\n0.430494 0.488792 0.637794 Si\n0.756487 0.472434 0.636011 Si\n0.428273 0.010626 0.861113 Si\n0.753349 0.027484 0.863335 Si\n0.566904 0.006955 0.361750 Si\n0.243165 0.024748 0.362877 Si\n0.566744 0.492830 0.138251 Si\n0.242880 0.474769 0.136765 Si\n0.929469 0.728159 0.637510 Si\n0.927451 0.774220 0.861861 Si\n0.069737 0.769247 0.362545 Si\n0.069476 0.730433 0.136978 Si\n0.429622 0.986971 0.638535 Si\n0.755116 0.970018 0.636796 Si\n0.428014 0.512791 0.861929 Si\n0.754574 0.529686 0.863183 Si\n0.566863 0.506825 0.361158 Si\n0.243051 0.524864 0.362832 Si\n0.566328 0.992752 0.138128 Si\n0.242607 0.974882 0.136858 Si\n0.656736 0.178286 0.555454 H\n0.656565 0.321889 0.945613 H\n0.341452 0.315987 0.444486 H\n0.340756 0.183520 0.054902 H\n0.145369 0.434985 0.567198 H\n0.142074 0.064704 0.931910 H\n0.853663 0.060153 0.430393 H\n0.853698 0.439811 0.069239 H\n0.656836 0.677553 0.554860 H\n0.654685 0.821912 0.943902 H\n0.340993 0.816628 0.444939 H\n0.340370 0.683371 0.055157 H\n0.142438 0.936364 0.569102 H\n0.142794 0.563201 0.931064 H\n0.853919 0.560963 0.430990 H\n0.852641 0.938559 0.068900 H\n0.943544 0.229196 0.555008 O\n0.249449 0.185032 0.550923 O\n0.565537 0.224218 0.548833 O\n0.084004 0.197940 0.672688 O\n0.805891 0.119785 0.658663 O\n0.865520 0.368512 0.668984 O\n0.940643 0.270092 0.945077 O\n0.248765 0.312716 0.949004 O\n0.564911 0.275781 0.950900 O\n0.082932 0.295408 0.827818 O\n0.808083 0.380734 0.840666 O\n0.863437 0.129740 0.830235 O\n0.056349 0.267608 0.444395 O\n0.748256 0.310668 0.448608 O\n0.432764 0.270147 0.450995 O\n0.913131 0.293644 0.327695 O\n0.191490 0.375666 0.339216 O\n0.132671 0.126910 0.330039 O\n0.055307 0.231955 0.055417 O\n0.747015 0.188946 0.051158 O\n0.432230 0.229340 0.048811 O\n0.912813 0.206006 0.172072 O\n0.191188 0.124037 0.160671 O\n0.132532 0.372728 0.169680 O\n0.448972 0.481204 0.555137 O\n0.751366 0.444176 0.554758 O\n0.058582 0.474760 0.549377 O\n0.593646 0.452083 0.668896 O\n0.304312 0.390266 0.658903 O\n0.390171 0.130407 0.672308 O\n0.446582 0.019261 0.943862 O\n0.748873 0.055810 0.944668 O\n0.056056 0.025306 0.950475 O\n0.590635 0.049373 0.830404 O\n0.299801 0.106465 0.838520 O\n0.387575 0.369410 0.828163 O\n0.547377 0.013312 0.444362 O\n0.247110 0.052129 0.444250 O\n0.939163 0.021559 0.449992 O\n0.405645 0.047774 0.329741 O\n0.694846 0.104076 0.341180 O\n0.603666 0.362353 0.326633 O\n0.547134 0.486381 0.055681 O\n0.246713 0.447035 0.055400 O\n0.939241 0.478204 0.049690 O\n0.405439 0.452003 0.170116 O\n0.694470 0.395518 0.158964 O\n0.603213 0.137101 0.172859 O\n0.942887 0.729381 0.555351 O\n0.250111 0.685719 0.551017 O\n0.565464 0.723435 0.548516 O\n0.085094 0.701052 0.672259 O\n0.807837 0.621213 0.659990 O\n0.868430 0.870793 0.670125 O\n0.942889 0.770791 0.943860 O\n0.248142 0.815802 0.948385 O\n0.563732 0.776076 0.951050 O\n0.082243 0.804463 0.826528 O\n0.802049 0.877999 0.839884 O\n0.865642 0.631006 0.829904 O\n0.056274 0.767703 0.444593 O\n0.747975 0.810190 0.448623 O\n0.432349 0.770433 0.450817 O\n0.913091 0.793782 0.327830 O\n0.191518 0.875588 0.339244 O\n0.132499 0.627059 0.330092 O\n0.055687 0.732075 0.054899 O\n0.747650 0.689484 0.050956 O\n0.431423 0.729542 0.048665 O\n0.913068 0.705868 0.171724 O\n0.191383 0.624011 0.160176 O\n0.132288 0.872559 0.169527 O\n0.448612 0.979713 0.555902 O\n0.749704 0.941576 0.555479 O\n0.057190 0.975033 0.549402 O\n0.592275 0.947010 0.670117 O\n0.300825 0.891579 0.661104 O\n0.393034 0.632803 0.672680 O\n0.448060 0.519311 0.944460 O\n0.749430 0.557758 0.944429 O\n0.056998 0.524190 0.950061 O\n0.591101 0.550986 0.829968 O\n0.301304 0.610780 0.840718 O\n0.391842 0.866450 0.826335 O\n0.547576 0.513365 0.443717 O\n0.247343 0.552471 0.444206 O\n0.940054 0.521983 0.449811 O\n0.405325 0.547583 0.329343 O\n0.694323 0.604237 0.340406 O\n0.603555 0.862643 0.326977 O\n0.546278 0.986336 0.055528 O\n0.246155 0.947627 0.055478 O\n0.938396 0.977608 0.049861 O\n0.405206 0.951894 0.170086 O\n0.694309 0.895559 0.158694 O\n0.603573 0.637278 0.172838 O\n",
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"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
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"spacegroup": 1
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{
"id": "mp-19330",
"created_at": "2022-09-04T14:45:59.714556Z",
"structure_string": "Ca2 Mo2 O8\n1.0\n-2.655360 2.655360 5.798436\n2.655360 -2.655360 5.798436\n2.655360 2.655360 -5.798436\nCa Mo O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.750000 0.250000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.813803 0.411376 0.893176 O\n0.518199 0.920626 0.106824 O\n0.670626 0.063803 0.902427 O\n0.161376 0.768199 0.097573 O\n0.936197 0.838624 0.606824 O\n0.231801 0.329374 0.393176 O\n0.079374 0.186197 0.597573 O\n0.588624 0.481801 0.402427 O\n",
"nsites": 12,
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"volume": 163.5376214665396,
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"formula_full": "Ca2 Mo2 O8",
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{
"id": "mp-30097",
"created_at": "2022-09-04T14:45:59.722104Z",
"structure_string": "Bi4 Te14 Cl16\n1.0\n5.598708 0.000000 0.000000\n-1.524775 13.467060 0.000000\n-1.415844 -3.891916 14.956024\nBi Te Cl\n4 14 16\ndirect\n0.791604 0.259404 0.274262 Bi\n0.208396 0.740596 0.725738 Bi\n0.905752 0.591811 0.389789 Bi\n0.094248 0.408189 0.610211 Bi\n0.811710 0.982372 0.562861 Te\n0.188290 0.017628 0.437139 Te\n0.467327 0.809265 0.166282 Te\n0.532673 0.190735 0.833718 Te\n0.169819 0.956752 0.151112 Te\n0.830181 0.043248 0.848888 Te\n0.778587 0.836430 0.035644 Te\n0.221413 0.163570 0.964356 Te\n0.058342 0.650339 0.046552 Te\n0.941658 0.349661 0.953448 Te\n0.354305 0.491339 0.068342 Te\n0.645695 0.508661 0.931658 Te\n0.559449 0.147107 0.563865 Te\n0.440551 0.852893 0.436135 Te\n0.802838 0.152815 0.111343 Cl\n0.197162 0.847185 0.888657 Cl\n0.354007 0.275358 0.229456 Cl\n0.645993 0.724642 0.770544 Cl\n0.903081 0.449503 0.225297 Cl\n0.096919 0.550497 0.774703 Cl\n0.845741 0.738507 0.535199 Cl\n0.154259 0.261493 0.464801 Cl\n0.727323 0.423280 0.441126 Cl\n0.272677 0.576720 0.558874 Cl\n0.471220 0.603284 0.330369 Cl\n0.528780 0.396716 0.669631 Cl\n0.012505 0.757214 0.313126 Cl\n0.987495 0.242786 0.686874 Cl\n0.354714 0.918599 0.691671 Cl\n0.645286 0.081401 0.308329 Cl\n",
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"volume": 1127.6563399239044,
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"formula_full": "Bi4 Te14 Cl16",
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"energy": -117.20520864,
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{
"id": "mp-1203269",
"created_at": "2022-09-04T14:45:59.723092Z",
"structure_string": "Ho22 Sn20\n1.0\n-5.809078 5.809078 8.497787\n5.809078 -5.809078 8.497787\n5.809078 5.809078 -8.497787\nHo Sn\n22 20\ndirect\n0.811490 0.063566 0.252076 Ho\n0.811490 0.559414 0.747924 Ho\n0.063566 0.811490 0.252076 Ho\n0.559414 0.811490 0.747924 Ho\n0.188510 0.936434 0.747924 Ho\n0.188510 0.440586 0.252076 Ho\n0.936434 0.188510 0.747924 Ho\n0.440586 0.188510 0.252076 Ho\n0.174570 0.174570 0.349140 Ho\n0.825430 0.825430 0.650860 Ho\n0.174570 0.825430 0.000000 Ho\n0.825430 0.174570 0.000000 Ho\n0.663936 0.663936 0.000000 Ho\n0.336064 0.336064 0.000000 Ho\n0.602224 0.931942 0.329718 Ho\n0.602224 0.272505 0.670282 Ho\n0.931942 0.602224 0.329718 Ho\n0.272505 0.602224 0.670282 Ho\n0.397776 0.068058 0.670282 Ho\n0.397776 0.727495 0.329718 Ho\n0.068058 0.397776 0.670282 Ho\n0.727495 0.397776 0.329718 Ho\n0.356366 0.000000 0.356366 Sn\n0.643634 0.000000 0.643634 Sn\n0.000000 0.643634 0.643634 Sn\n0.000000 0.356366 0.356366 Sn\n0.887503 0.887503 0.000000 Sn\n0.112497 0.112497 0.000000 Sn\n0.370756 0.370756 0.741512 Sn\n0.629244 0.629244 0.258488 Sn\n0.370756 0.629244 0.000000 Sn\n0.629244 0.370756 0.000000 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.882391 0.882391 0.413391 Sn\n0.468999 0.468999 0.586609 Sn\n0.882391 0.468999 0.000000 Sn\n0.468999 0.882391 0.000000 Sn\n0.117609 0.117609 0.586609 Sn\n0.531001 0.531001 0.413391 Sn\n0.117609 0.531001 0.000000 Sn\n0.531001 0.117609 0.000000 Sn\n",
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