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{
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{
"id": "mp-771328",
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"structure_string": "Rb16 Pb4 O16\n1.0\n7.214974 0.000000 0.000000\n0.000000 11.510721 0.000000\n0.000000 4.133501 10.758839\nRb Pb O\n16 4 16\ndirect\n0.583339 0.929432 0.700118 Rb\n0.109765 0.841995 0.582164 Rb\n0.916661 0.929432 0.200118 Rb\n0.333390 0.627813 0.893801 Rb\n0.390235 0.841995 0.082164 Rb\n0.817262 0.576577 0.789592 Rb\n0.166610 0.627813 0.393801 Rb\n0.682738 0.576577 0.289592 Rb\n0.317262 0.423423 0.710408 Rb\n0.833390 0.372187 0.606199 Rb\n0.182738 0.423423 0.210408 Rb\n0.609765 0.158005 0.917836 Rb\n0.666610 0.372187 0.106199 Rb\n0.083339 0.070568 0.799882 Rb\n0.890235 0.158005 0.417836 Rb\n0.416661 0.070568 0.299882 Rb\n0.877471 0.758223 0.990241 Pb\n0.622529 0.758223 0.490241 Pb\n0.377471 0.241777 0.509759 Pb\n0.122529 0.241777 0.009759 Pb\n0.759696 0.929370 0.973376 O\n0.740304 0.929370 0.473376 O\n0.021929 0.784941 0.825794 O\n0.457364 0.684881 0.652496 O\n0.478071 0.784941 0.325794 O\n0.839093 0.630768 0.512623 O\n0.042636 0.684881 0.152496 O\n0.339093 0.369232 0.987377 O\n0.660907 0.630768 0.012623 O\n0.957364 0.315119 0.847504 O\n0.160907 0.369232 0.487377 O\n0.521929 0.215059 0.674206 O\n0.542636 0.315119 0.347504 O\n0.978071 0.215059 0.174206 O\n0.259696 0.070630 0.526624 O\n0.240304 0.070630 0.026624 O\n",
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"spacegroup": 14
},
{
"id": "mp-1235033",
"created_at": "2022-09-04T14:39:06.210311Z",
"structure_string": "Li1 Bi2 As2 Pb2 O10\n1.0\n5.545558 0.430082 -2.250392\n-0.537590 6.913932 -2.572385\n-0.154284 0.084148 7.327272\nLi Bi As Pb O\n1 2 2 2 10\ndirect\n0.167366 0.601103 0.352675 Li\n0.963396 0.235152 0.979203 Bi\n0.063640 0.746114 0.960172 Bi\n0.674779 0.630475 0.360298 As\n0.297777 0.356585 0.636319 As\n0.417811 0.928612 0.729954 Pb\n0.663235 0.114087 0.319115 Pb\n0.225975 0.346949 0.377263 O\n0.382759 0.727362 0.288834 O\n0.749526 0.669381 0.625886 O\n0.666206 0.391699 0.216734 O\n0.088740 0.238847 0.671476 O\n0.874256 0.749803 0.325121 O\n0.256956 0.000981 0.003552 O\n0.794441 0.006266 0.020681 O\n0.317154 0.602278 0.783212 O\n0.574551 0.228379 0.710617 O\n",
"nsites": 17,
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"elements": [
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"As",
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],
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"density": 6.773696038060639,
"density_atomic": 0.06034662189280762,
"volume": 281.70590940776646,
"volume_molar": 9.979250819866929,
"formula_full": "Li1 Bi2 As2 Pb2 O10",
"formula_reduced": "LiBi2As2(PbO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -104.38784939,
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"updated_at": "2021-11-28T01:34:33.041000Z",
"spacegroup": 1
},
{
"id": "mp-1246092",
"created_at": "2022-09-04T14:39:06.215114Z",
"structure_string": "Sb2 Se2 N2\n1.0\n3.781594 0.000000 0.000000\n0.000000 3.781594 0.000000\n0.000000 0.000000 9.585639\nSb Se N\n2 2 2\ndirect\n0.500000 0.000000 0.112790 Sb\n0.000000 0.500000 0.887210 Sb\n0.500000 0.000000 0.535556 Se\n0.000000 0.500000 0.464444 Se\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.202286586865382,
"density_atomic": 0.04377038641788362,
"volume": 137.07898172789564,
"volume_molar": 13.758482053380925,
"formula_full": "Sb2 Se2 N2",
"formula_reduced": "SbSeN",
"formula_anonymous": "ABC",
"energy": -31.52662632,
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"updated_at": "2021-11-28T01:34:29.164000Z",
"spacegroup": 129
},
{
"id": "mp-1006588",
"created_at": "2022-09-04T14:39:06.216860Z",
"structure_string": "Zn12 In8 O24\n1.0\n6.843024 0.000000 0.000000\n0.000000 5.919960 0.000000\n0.000000 1.965708 14.328169\nZn In O\n12 8 24\ndirect\n0.999680 0.133901 0.593564 Zn\n0.500320 0.133901 0.593564 Zn\n0.504699 0.262317 0.214220 Zn\n0.250000 0.237616 0.784634 Zn\n0.750000 0.640532 0.594211 Zn\n0.250000 0.359468 0.405789 Zn\n0.750000 0.762384 0.215366 Zn\n0.495301 0.737683 0.785780 Zn\n0.499680 0.866099 0.406436 Zn\n0.995301 0.262317 0.214220 Zn\n0.004699 0.737683 0.785780 Zn\n0.000320 0.866099 0.406436 Zn\n0.000000 0.000000 0.000000 In\n0.250000 0.634967 0.591376 In\n0.250000 0.757411 0.224029 In\n0.250000 0.497511 0.997896 In\n0.500000 0.000000 0.000000 In\n0.750000 0.502489 0.002104 In\n0.750000 0.242589 0.775971 In\n0.750000 0.365033 0.408624 In\n0.250000 0.580874 0.748022 O\n0.250000 0.690715 0.418522 O\n0.250000 0.806137 0.075122 O\n0.000064 0.691715 0.926451 O\n0.491215 0.078501 0.746660 O\n0.992269 0.812247 0.578000 O\n0.492269 0.187753 0.422000 O\n0.991215 0.921499 0.253340 O\n0.500064 0.308285 0.073549 O\n0.250000 0.187598 0.925643 O\n0.750000 0.599191 0.747442 O\n0.250000 0.293681 0.578861 O\n0.750000 0.706319 0.421139 O\n0.250000 0.400809 0.252558 O\n0.750000 0.812402 0.074357 O\n0.499936 0.691715 0.926451 O\n0.008785 0.078501 0.746660 O\n0.507731 0.812247 0.578000 O\n0.007731 0.187753 0.422000 O\n0.508785 0.921499 0.253340 O\n0.999936 0.308285 0.073549 O\n0.750000 0.193863 0.924878 O\n0.750000 0.309285 0.581478 O\n0.750000 0.419126 0.251978 O\n",
"nsites": 44,
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"elements": [
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"In",
"O"
],
"chemical_system": "In-O-Zn",
"density": 5.971797444326734,
"density_atomic": 0.07580452760572884,
"volume": 580.4402637907178,
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"formula_full": "Zn12 In8 O24",
"formula_reduced": "Zn3In2O6",
"formula_anonymous": "A2B3C6",
"energy": -237.15908719,
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"spacegroup": 11
},
{
"id": "mp-1096750",
"created_at": "2022-09-04T14:39:06.303671Z",
"structure_string": "Zr1 In1 Ru2\n1.0\n-4.939129 5.579915 7.581532\n4.939129 -5.579915 7.581532\n4.939129 5.579915 -7.581532\nZr In Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.227659 0.227659 Ru\n0.000000 0.772341 0.772341 Ru\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.8109760535259312,
"density_atomic": 0.004785916036483913,
"volume": 835.7856614088647,
"volume_molar": 125.83047245484707,
"formula_full": "Zr1 In1 Ru2",
"formula_reduced": "ZrInRu2",
"formula_anonymous": "ABC2",
"energy": -19.02771277,
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"updated_at": "2021-11-28T01:34:45.189000Z",
"spacegroup": 71
},
{
"id": "mp-1214685",
"created_at": "2022-09-04T14:39:06.203482Z",
"structure_string": "Ba4 H8 S20 O24\n1.0\n5.408397 0.000000 0.000000\n0.000000 10.261740 0.000000\n0.000000 0.000000 22.350470\nBa H S O\n4 8 20 24\ndirect\n0.206745 0.250000 0.549381 Ba\n0.793255 0.750000 0.450619 Ba\n0.293255 0.750000 0.049381 Ba\n0.706745 0.250000 0.950619 Ba\n0.204009 0.250000 0.009502 H\n0.795991 0.750000 0.990498 H\n0.295991 0.750000 0.509502 H\n0.704009 0.250000 0.490498 H\n0.358751 0.250000 0.677717 H\n0.641249 0.750000 0.322283 H\n0.141249 0.750000 0.177717 H\n0.858751 0.250000 0.822283 H\n0.293752 0.086925 0.319027 S\n0.706248 0.913075 0.680973 S\n0.206248 0.913075 0.819027 S\n0.706248 0.586925 0.680973 S\n0.793752 0.086925 0.180973 S\n0.293752 0.413075 0.319027 S\n0.793752 0.413075 0.180973 S\n0.206248 0.586925 0.819027 S\n0.011644 0.250000 0.181375 S\n0.988356 0.750000 0.818625 S\n0.488356 0.750000 0.681375 S\n0.511644 0.250000 0.318625 S\n0.306871 0.011295 0.408518 S\n0.693129 0.988705 0.591482 S\n0.193129 0.988705 0.908518 S\n0.693129 0.511295 0.591482 S\n0.806871 0.011295 0.091482 S\n0.306871 0.488705 0.408518 S\n0.806871 0.488705 0.091482 S\n0.193129 0.511295 0.908518 S\n0.184266 0.103747 0.448755 O\n0.815734 0.896253 0.551245 O\n0.315734 0.896253 0.948755 O\n0.815734 0.603747 0.551245 O\n0.684266 0.103747 0.051245 O\n0.184266 0.396253 0.448755 O\n0.684266 0.396253 0.051245 O\n0.315734 0.603747 0.948755 O\n0.168695 0.611082 0.399468 O\n0.831305 0.388918 0.600532 O\n0.331305 0.388918 0.899468 O\n0.831305 0.111082 0.600532 O\n0.668695 0.611082 0.100532 O\n0.168695 0.888918 0.399468 O\n0.668695 0.888918 0.100532 O\n0.331305 0.111082 0.899468 O\n0.068803 0.988375 0.076753 O\n0.931197 0.011625 0.923247 O\n0.431197 0.011625 0.576753 O\n0.931197 0.488375 0.923247 O\n0.568803 0.988375 0.423247 O\n0.068803 0.511625 0.076753 O\n0.568803 0.511625 0.423247 O\n0.431197 0.488375 0.576753 O\n",
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"formula_full": "Ba4 H8 S20 O24",
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"spacegroup": 62
},
{
"id": "mp-1238696",
"created_at": "2022-09-04T14:39:06.230296Z",
"structure_string": "Fe4 H40 S8 N16 O32\n1.0\n-4.866635 -6.648714 2.140065\n9.763631 -4.890919 4.939267\n-0.788010 5.591850 7.467745\nFe H S N O\n4 40 8 16 32\ndirect\n0.499794 0.749973 0.249855 Fe\n0.999904 0.500096 0.499725 Fe\n0.999798 0.000130 0.999867 Fe\n0.500118 0.250004 0.749781 Fe\n0.870802 0.355235 0.272642 H\n0.370587 0.605785 0.022714 H\n0.371136 0.104835 0.522750 H\n0.870826 0.855220 0.772694 H\n0.629362 0.894692 0.477422 H\n0.128854 0.144797 0.227129 H\n0.129495 0.644208 0.727375 H\n0.629094 0.394355 0.977208 H\n0.144059 0.123038 0.626993 H\n0.643866 0.372812 0.377040 H\n0.643779 0.872748 0.876984 H\n0.143749 0.622572 0.127043 H\n0.355913 0.126890 0.123137 H\n0.856239 0.377142 0.873247 H\n0.856221 0.877249 0.372911 H\n0.356296 0.627473 0.622979 H\n0.678872 0.242106 0.330392 H\n0.179054 0.491947 0.080334 H\n0.178671 0.992256 0.580271 H\n0.678947 0.742045 0.830455 H\n0.821106 0.007935 0.419537 H\n0.321267 0.257708 0.169709 H\n0.321010 0.758080 0.669712 H\n0.821124 0.507830 0.919848 H\n0.959613 0.284813 0.418461 H\n0.459643 0.534804 0.167951 H\n0.459498 0.034539 0.668849 H\n0.959646 0.784851 0.918567 H\n0.540415 0.965130 0.331692 H\n0.040541 0.215506 0.081367 H\n0.040372 0.715205 0.582183 H\n0.540479 0.465244 0.831703 H\n0.729497 0.282768 0.509874 H\n0.229541 0.532573 0.259861 H\n0.229280 0.032829 0.759792 H\n0.729450 0.782790 0.009893 H\n0.770412 0.967234 0.240079 H\n0.270810 0.217046 0.990219 H\n0.270433 0.717445 0.490196 H\n0.770813 0.467218 0.740360 H\n0.812448 0.105085 0.676096 S\n0.312384 0.354976 0.426210 S\n0.312386 0.855221 0.926414 S\n0.812340 0.605156 0.176377 S\n0.687441 0.145018 0.073711 S\n0.187634 0.394806 0.823594 S\n0.187602 0.895113 0.323566 S\n0.687613 0.644818 0.573812 S\n0.881903 0.348245 0.383943 N\n0.381855 0.598291 0.133991 N\n0.382019 0.098036 0.634066 N\n0.881896 0.848245 0.884010 N\n0.618154 0.901702 0.366113 N\n0.117932 0.151908 0.115850 N\n0.118174 0.651724 0.616107 N\n0.618097 0.401726 0.865952 N\n0.723884 0.309364 0.401554 N\n0.223916 0.559201 0.151547 N\n0.223825 0.059448 0.651505 N\n0.723875 0.809350 0.901570 N\n0.776112 0.940646 0.348407 N\n0.276166 0.190474 0.098502 N\n0.276101 0.690833 0.598502 N\n0.776222 0.440586 0.848651 N\n0.724257 0.211559 0.677823 O\n0.224264 0.461451 0.428057 O\n0.224153 0.961705 0.927941 O\n0.724035 0.711592 0.178028 O\n0.775609 0.038538 0.071919 O\n0.275865 0.288330 0.821900 O\n0.275661 0.788615 0.321671 O\n0.775920 0.538381 0.572213 O\n0.943538 0.100124 0.811400 O\n0.443587 0.350003 0.561485 O\n0.443167 0.850355 0.061934 O\n0.943228 0.600348 0.311805 O\n0.556409 0.150075 0.938386 O\n0.056841 0.399800 0.688078 O\n0.056609 0.900225 0.188194 O\n0.556698 0.649655 0.438341 O\n0.700164 0.006399 0.666821 O\n0.200057 0.256323 0.417039 O\n0.200083 0.756535 0.916973 O\n0.700065 0.506454 0.166951 O\n0.799785 0.243694 0.083063 O\n0.299953 0.493491 0.833240 O\n0.300060 0.993734 0.333041 O\n0.799912 0.743512 0.583177 O\n0.889036 0.111303 0.546387 O\n0.388898 0.361152 0.296455 O\n0.389317 0.861366 0.796883 O\n0.889142 0.611351 0.046783 O\n0.610825 0.138753 0.203397 O\n0.110731 0.388532 0.953138 O\n0.110887 0.888881 0.453174 O\n0.610880 0.638639 0.703454 O\n",
"nsites": 100,
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"formula_full": "Fe4 H40 S8 N16 O32",
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},
{
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{
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}