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{
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{
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"created_at": "2022-09-04T14:43:57.068834Z",
"structure_string": "Li1 Ca2 Zn1\n1.0\n-6.213066 6.668243 8.793188\n6.213066 -6.668243 8.793188\n6.213066 6.668243 -8.793188\nLi Ca Zn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.744963 0.000000 0.744963 Ca\n0.255037 0.000000 0.255037 Ca\n0.500000 0.000000 0.500000 Zn\n",
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{
"id": "mp-29597",
"created_at": "2022-09-04T14:43:57.075195Z",
"structure_string": "La6 B6 N12\n1.0\n6.648846 0.000000 0.000000\n-3.062545 6.238179 0.000000\n-0.079786 -2.427257 7.434360\nLa B N\n6 6 12\ndirect\n0.538415 0.785219 0.062192 La\n0.461585 0.214781 0.937808 La\n0.468471 0.217653 0.421816 La\n0.531529 0.782347 0.578184 La\n0.942104 0.665740 0.298372 La\n0.057896 0.334260 0.701628 La\n0.898310 0.210249 0.327790 B\n0.101710 0.777426 0.985653 B\n0.898290 0.222574 0.014347 B\n0.101690 0.789751 0.672210 B\n0.266351 0.418699 0.225428 B\n0.733649 0.581301 0.774572 B\n0.146824 0.358418 0.043117 N\n0.853176 0.641582 0.956883 N\n0.227486 0.782654 0.828035 N\n0.765243 0.053603 0.421424 N\n0.234757 0.946397 0.578576 N\n0.772514 0.217346 0.171965 N\n0.486357 0.482412 0.748645 N\n0.513643 0.517588 0.251355 N\n0.760600 0.090393 0.839908 N\n0.239400 0.909607 0.160092 N\n0.144893 0.367025 0.378557 N\n0.855107 0.632975 0.621443 N\n",
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{
"id": "mp-754841",
"created_at": "2022-09-04T14:43:57.386152Z",
"structure_string": "Sc2 Cu4 O8\n1.0\n-2.817522 2.817522 5.497120\n2.817522 -2.817522 5.497120\n2.817522 2.817522 -5.497120\nSc Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.250000 0.500000 Sc\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.118877 0.392157 0.273280 O\n0.631123 0.404404 0.773280 O\n0.154404 0.881123 0.273280 O\n0.607843 0.881123 0.726720 O\n0.118877 0.845596 0.726720 O\n0.631123 0.857843 0.226720 O\n0.595596 0.368877 0.226720 O\n0.142157 0.368877 0.773280 O\n",
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"density": 4.491020113345088,
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"volume": 174.55401413450798,
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"formula_full": "Sc2 Cu4 O8",
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{
"id": "mp-1391832",
"created_at": "2022-09-04T14:43:57.420480Z",
"structure_string": "Mg4 Co4 O8\n1.0\n2.935941 0.000000 0.000000\n-1.319582 8.234505 0.000000\n-1.391051 -0.473802 8.261464\nMg Co O\n4 4 8\ndirect\n0.915065 0.571517 0.279512 Mg\n0.084935 0.428483 0.720488 Mg\n0.294008 0.212001 0.376060 Mg\n0.705992 0.787999 0.623940 Mg\n0.321403 0.690986 0.948402 Co\n0.110550 0.886591 0.302015 Co\n0.889450 0.113409 0.697985 Co\n0.678597 0.309014 0.051598 Co\n0.096852 0.268452 0.901623 O\n0.304275 0.941875 0.675235 O\n0.695725 0.058125 0.324765 O\n0.903148 0.731548 0.098377 O\n0.695790 0.608484 0.777431 O\n0.536980 0.709750 0.396369 O\n0.304210 0.391516 0.222569 O\n0.463020 0.290250 0.603631 O\n",
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{
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"structure_string": "Si2 Sn2 N4\n1.0\n0.000000 0.000000 4.975126\n2.762015 3.771311 2.487563\n-2.762015 3.771311 2.487563\nSi Sn N\n2 2 4\ndirect\n0.619199 0.879779 0.879780 Si\n0.878758 0.120221 0.120220 Si\n0.180233 0.369717 0.369717 Sn\n0.419666 0.630283 0.630283 Sn\n0.934714 0.909564 0.909564 N\n0.253842 0.090436 0.090436 N\n0.626795 0.500000 0.000000 N\n0.626794 0.000000 0.500000 N\n",
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{
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{
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"structure_string": "Mn8 P8 O32\n1.0\n2.483641 9.127681 0.000000\n-2.483641 9.127681 0.000000\n0.000000 6.919168 14.068800\nMn P O\n8 8 32\ndirect\n0.379847 0.828828 0.026413 Mn\n0.171172 0.620153 0.473587 Mn\n0.620153 0.171172 0.973587 Mn\n0.000000 0.500000 0.000000 Mn\n0.828828 0.379847 0.526413 Mn\n0.657353 0.342647 0.750000 Mn\n0.342647 0.657353 0.250000 Mn\n0.500000 0.000000 0.500000 Mn\n0.478730 0.958352 0.136343 P\n0.805274 0.224588 0.381054 P\n0.521270 0.041648 0.863657 P\n0.224588 0.805274 0.881054 P\n0.958352 0.478730 0.636343 P\n0.041648 0.521270 0.363657 P\n0.194726 0.775412 0.618946 P\n0.775412 0.194726 0.118946 P\n0.194781 0.299345 0.900617 O\n0.722230 0.137255 0.071280 O\n0.299345 0.194781 0.400617 O\n0.609912 0.248009 0.446417 O\n0.646916 0.798154 0.945694 O\n0.676658 0.429994 0.288295 O\n0.751991 0.390088 0.053583 O\n0.900379 0.106008 0.860398 O\n0.390088 0.751991 0.553583 O\n0.862745 0.277770 0.428720 O\n0.625516 0.112931 0.868892 O\n0.012930 0.396937 0.733767 O\n0.277770 0.862745 0.928720 O\n0.106008 0.900379 0.360398 O\n0.805219 0.700655 0.099383 O\n0.374484 0.887069 0.131108 O\n0.396937 0.012930 0.233767 O\n0.248009 0.609912 0.946417 O\n0.112931 0.625516 0.368892 O\n0.987070 0.603063 0.266233 O\n0.893992 0.099621 0.639602 O\n0.798154 0.646916 0.445694 O\n0.099621 0.893992 0.139602 O\n0.429994 0.676658 0.788295 O\n0.137255 0.722230 0.571280 O\n0.700655 0.805219 0.599383 O\n0.603063 0.987070 0.766233 O\n0.201846 0.353084 0.554306 O\n0.353084 0.201846 0.054306 O\n0.570006 0.323342 0.211705 O\n0.323342 0.570006 0.711705 O\n0.887069 0.374484 0.631108 O\n",
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{
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"structure_string": "S8 N12 O32\n1.0\n5.860970 0.000000 0.000000\n-0.037234 10.221719 0.000000\n-0.151659 -3.365036 15.350006\nS N O\n8 12 32\ndirect\n0.283730 0.041296 0.396872 S\n0.786069 0.038819 0.892368 S\n0.720690 0.959560 0.610858 S\n0.226678 0.540583 0.890197 S\n0.283849 0.459114 0.613322 S\n0.718889 0.539070 0.392030 S\n0.786357 0.459713 0.109942 S\n0.224354 0.957192 0.113018 S\n0.773125 0.844060 0.305327 N\n0.272791 0.847646 0.803748 N\n0.728607 0.750335 0.000423 N\n0.772002 0.250915 0.499870 N\n0.776662 0.654704 0.698470 N\n0.279094 0.646176 0.200457 N\n0.278612 0.252281 0.000469 N\n0.722719 0.152164 0.200536 N\n0.225290 0.348348 0.303615 N\n0.729114 0.346240 0.805215 N\n0.219953 0.146064 0.701490 N\n0.222530 0.751755 0.501162 N\n0.272212 0.057722 0.492576 O\n0.961547 0.118356 0.858454 O\n0.807805 0.058100 0.988121 O\n0.700648 0.561331 0.488039 O\n0.310644 0.437685 0.517743 O\n0.015862 0.580914 0.850201 O\n0.502808 0.087213 0.366657 O\n0.207715 0.566867 0.986066 O\n0.251211 0.897060 0.355768 O\n0.690824 0.939568 0.515095 O\n0.815420 0.444391 0.014924 O\n0.553685 0.081891 0.872466 O\n0.094035 0.118781 0.367970 O\n0.956700 0.378341 0.145414 O\n0.422510 0.620559 0.869334 O\n0.261994 0.101256 0.153186 O\n0.815227 0.895827 0.849610 O\n0.247262 0.602732 0.651650 O\n0.956341 0.916101 0.628277 O\n0.490111 0.414383 0.653751 O\n0.083629 0.379444 0.630236 O\n0.265052 0.396260 0.854014 O\n0.543206 0.617746 0.357332 O\n0.952180 0.581042 0.372236 O\n0.549809 0.415822 0.124810 O\n0.015736 0.913662 0.152039 O\n0.197779 0.936518 0.017274 O\n0.688098 0.395439 0.350507 O\n0.423169 0.877192 0.130749 O\n0.547667 0.879220 0.646942 O\n0.812663 0.602128 0.155672 O\n0.692935 0.102611 0.654696 O\n",
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},
{
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"created_at": "2022-09-04T14:43:57.434655Z",
"structure_string": "V4 Bi4 O20\n1.0\n10.701173 0.000000 0.000000\n0.000000 5.468887 0.000000\n0.000000 2.842081 8.369300\nV Bi O\n4 4 20\ndirect\n0.350542 0.165409 0.052944 V\n0.649458 0.834591 0.947056 V\n0.850542 0.834591 0.447056 V\n0.149458 0.165409 0.552944 V\n0.908659 0.002477 0.825060 Bi\n0.091341 0.997523 0.174940 Bi\n0.591341 0.002477 0.325060 Bi\n0.408659 0.997523 0.674940 Bi\n0.907804 0.831384 0.636460 O\n0.034469 0.275768 0.660205 O\n0.787032 0.135291 0.328768 O\n0.445267 0.813753 0.490472 O\n0.718867 0.652046 0.467794 O\n0.781133 0.652046 0.967794 O\n0.465531 0.275768 0.160205 O\n0.534469 0.724232 0.839795 O\n0.554733 0.186247 0.509528 O\n0.407804 0.168616 0.863540 O\n0.281133 0.347954 0.532206 O\n0.092196 0.168616 0.363540 O\n0.592196 0.831384 0.136460 O\n0.218867 0.347954 0.032206 O\n0.945267 0.186247 0.009528 O\n0.054733 0.813753 0.990472 O\n0.212968 0.864709 0.671232 O\n0.965531 0.724232 0.339795 O\n0.287032 0.864709 0.171232 O\n0.712968 0.135291 0.828768 O\n",
"nsites": 28,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-O-V",
"density": 4.60961793706861,
"density_atomic": 0.057166099482873184,
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"volume_molar": 10.534461533105329,
"formula_full": "V4 Bi4 O20",
"formula_reduced": "VBiO5",
"formula_anonymous": "ABC5",
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},
{
"id": "mp-1201248",
"created_at": "2022-09-04T14:43:57.440371Z",
"structure_string": "Cd4 P56 Pb4\n1.0\n9.856342 0.000000 0.000000\n0.000000 11.683037 0.000000\n0.000000 0.000000 13.181788\nCd P Pb\n4 56 4\ndirect\n0.250000 0.407235 0.784786 Cd\n0.250000 0.092765 0.284786 Cd\n0.750000 0.592765 0.215214 Cd\n0.750000 0.907235 0.715214 Cd\n0.750000 0.174034 0.992614 P\n0.750000 0.325966 0.492614 P\n0.250000 0.825966 0.007386 P\n0.250000 0.674034 0.507386 P\n0.095219 0.118527 0.017222 P\n0.404781 0.381473 0.517222 P\n0.595219 0.881473 0.982778 P\n0.904781 0.618527 0.482778 P\n0.904781 0.881473 0.982778 P\n0.595219 0.618527 0.482778 P\n0.404781 0.118527 0.017222 P\n0.095219 0.381473 0.517222 P\n0.250000 0.278625 0.957215 P\n0.250000 0.221375 0.457215 P\n0.750000 0.721375 0.042785 P\n0.750000 0.778625 0.542785 P\n0.588292 0.070848 0.925651 P\n0.911708 0.429152 0.425651 P\n0.088292 0.929152 0.074349 P\n0.411708 0.570848 0.574349 P\n0.411708 0.929152 0.074349 P\n0.088292 0.570848 0.574349 P\n0.911708 0.070848 0.925651 P\n0.588292 0.429152 0.425651 P\n0.250000 0.095157 0.578507 P\n0.250000 0.404843 0.078507 P\n0.750000 0.904843 0.421493 P\n0.750000 0.595157 0.921493 P\n0.585793 0.066158 0.588008 P\n0.914207 0.433842 0.088008 P\n0.085793 0.933842 0.411992 P\n0.414207 0.566158 0.911992 P\n0.414207 0.933842 0.411992 P\n0.085793 0.566158 0.911992 P\n0.914207 0.066158 0.588008 P\n0.585793 0.433842 0.088008 P\n0.750000 0.138477 0.675730 P\n0.750000 0.361523 0.175730 P\n0.250000 0.861523 0.324270 P\n0.250000 0.638477 0.824270 P\n0.078437 0.139627 0.682336 P\n0.421563 0.360373 0.182336 P\n0.578437 0.860373 0.317664 P\n0.921563 0.639627 0.817664 P\n0.921563 0.860373 0.317664 P\n0.578437 0.639627 0.817664 P\n0.421563 0.139627 0.682336 P\n0.078437 0.360373 0.182336 P\n0.045705 0.326019 0.673595 P\n0.454295 0.173981 0.173595 P\n0.545705 0.673981 0.326405 P\n0.954295 0.826019 0.826405 P\n0.954295 0.673981 0.326405 P\n0.545705 0.826019 0.826405 P\n0.454295 0.326019 0.673595 P\n0.045705 0.173981 0.173595 P\n0.750000 0.384880 0.700081 Pb\n0.750000 0.115120 0.200081 Pb\n0.250000 0.615120 0.299919 Pb\n0.250000 0.884880 0.799919 Pb\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Cd-P-Pb",
"density": 3.2960875522251327,
"density_atomic": 0.042163255364835096,
"volume": 1517.9093607980076,
"volume_molar": 14.282912236948794,
"formula_full": "Cd4 P56 Pb4",
"formula_reduced": "CdP14Pb",
"formula_anonymous": "ABC14",
"energy": -309.5862759,
"energy_per_atom": -4.8372855609375,
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"total_magnetization": 0.0005954,
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"updated_at": "2021-11-28T01:36:21.604000Z",
"spacegroup": 62
}
]
}