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{
"id": "mp-723036",
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"structure_string": "Fe4 H64 C16 S16 N32 Cl8\n1.0\n13.784539 0.000000 0.000000\n0.000000 13.784539 0.000000\n0.000000 0.000000 9.175493\nFe H C S N Cl\n4 64 16 16 32 8\ndirect\n0.250000 0.250000 0.750000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.750000 0.250000 Fe\n0.750000 0.250000 0.250000 Fe\n0.918784 0.056742 0.737824 H\n0.081216 0.943258 0.737824 H\n0.443258 0.418784 0.237824 H\n0.556742 0.581216 0.237824 H\n0.581216 0.443258 0.762176 H\n0.418784 0.556742 0.762176 H\n0.056742 0.081216 0.262176 H\n0.943258 0.918784 0.262176 H\n0.857793 0.137300 0.620029 H\n0.142207 0.862700 0.620029 H\n0.362700 0.357793 0.120029 H\n0.637300 0.642207 0.120029 H\n0.642207 0.362700 0.879971 H\n0.357793 0.637300 0.879971 H\n0.137300 0.142207 0.379971 H\n0.862700 0.857793 0.379971 H\n0.943351 0.251240 0.489108 H\n0.056649 0.748760 0.489108 H\n0.248760 0.443351 0.989108 H\n0.751240 0.556649 0.989108 H\n0.556649 0.248760 0.010892 H\n0.443351 0.751240 0.010892 H\n0.251240 0.056649 0.510892 H\n0.748760 0.943351 0.510892 H\n0.065808 0.271216 0.532465 H\n0.934192 0.728784 0.532465 H\n0.228784 0.565808 0.032465 H\n0.771216 0.434192 0.032465 H\n0.434192 0.228784 0.967535 H\n0.565808 0.771216 0.967535 H\n0.271216 0.934192 0.467535 H\n0.728784 0.065808 0.467535 H\n0.328928 0.857972 0.824564 H\n0.671072 0.142028 0.824564 H\n0.642028 0.828928 0.324564 H\n0.357972 0.171072 0.324564 H\n0.171072 0.642028 0.675436 H\n0.828928 0.357972 0.675436 H\n0.857972 0.671072 0.175436 H\n0.142028 0.328928 0.175436 H\n0.405690 0.915130 0.698094 H\n0.594310 0.084870 0.698094 H\n0.584870 0.905690 0.198094 H\n0.415130 0.094310 0.198094 H\n0.094310 0.584870 0.801906 H\n0.905690 0.415130 0.801906 H\n0.915130 0.594310 0.301906 H\n0.084870 0.405690 0.301906 H\n0.247777 0.079661 0.974239 H\n0.752223 0.920339 0.974239 H\n0.420339 0.747777 0.474239 H\n0.579661 0.252223 0.474239 H\n0.252223 0.420339 0.525761 H\n0.747777 0.579661 0.525761 H\n0.079661 0.752223 0.025761 H\n0.920339 0.247777 0.025761 H\n0.244557 0.952302 0.993993 H\n0.755443 0.047698 0.993993 H\n0.547698 0.744557 0.493993 H\n0.452302 0.255443 0.493993 H\n0.255443 0.547698 0.506007 H\n0.744557 0.452302 0.506007 H\n0.952302 0.755443 0.006007 H\n0.047698 0.244557 0.006007 H\n0.002432 0.164544 0.651178 C\n0.997568 0.835456 0.651178 C\n0.335456 0.502432 0.151178 C\n0.664544 0.497568 0.151178 C\n0.497568 0.335456 0.848822 C\n0.502432 0.664544 0.848822 C\n0.164544 0.997568 0.348822 C\n0.835456 0.002432 0.348822 C\n0.325475 0.007229 0.822232 C\n0.674525 0.992771 0.822232 C\n0.492771 0.825475 0.322232 C\n0.507229 0.174525 0.322232 C\n0.174525 0.492771 0.677768 C\n0.825475 0.507229 0.677768 C\n0.007229 0.674525 0.177768 C\n0.992771 0.325475 0.177768 C\n0.104484 0.132633 0.748300 S\n0.895516 0.867367 0.748300 S\n0.367367 0.604484 0.248300 S\n0.632633 0.395516 0.248300 S\n0.395516 0.367367 0.751700 S\n0.604484 0.632633 0.751700 S\n0.132633 0.895516 0.251700 S\n0.867367 0.104484 0.251700 S\n0.365252 0.110074 0.733477 S\n0.634748 0.889926 0.733477 S\n0.389926 0.865252 0.233477 S\n0.610074 0.134748 0.233477 S\n0.134748 0.389926 0.766523 S\n0.865252 0.610074 0.766523 S\n0.110074 0.634748 0.266523 S\n0.889926 0.365252 0.266523 S\n0.918872 0.118359 0.676794 N\n0.081128 0.881641 0.676794 N\n0.381641 0.418872 0.176794 N\n0.618359 0.581128 0.176794 N\n0.581128 0.381641 0.823206 N\n0.418872 0.618359 0.823206 N\n0.118359 0.081128 0.323206 N\n0.881641 0.918872 0.323206 N\n0.003248 0.234125 0.549612 N\n0.996752 0.765875 0.549612 N\n0.265875 0.503248 0.049612 N\n0.734125 0.496752 0.049612 N\n0.496752 0.265875 0.950388 N\n0.503248 0.734125 0.950388 N\n0.234125 0.996752 0.450388 N\n0.765875 0.003248 0.450388 N\n0.352099 0.919607 0.773016 N\n0.647901 0.080393 0.773016 N\n0.580393 0.852099 0.273016 N\n0.419607 0.147901 0.273016 N\n0.147901 0.580393 0.726984 N\n0.852099 0.419607 0.726984 N\n0.919607 0.647901 0.226984 N\n0.080393 0.352099 0.226984 N\n0.267661 0.012369 0.938429 N\n0.732339 0.987631 0.938429 N\n0.487631 0.767661 0.438429 N\n0.512369 0.232339 0.438429 N\n0.232339 0.487631 0.561571 N\n0.767661 0.512369 0.561571 N\n0.012369 0.732339 0.061571 N\n0.987631 0.267661 0.061571 N\n0.249590 0.240679 0.027659 Cl\n0.750410 0.759321 0.027659 Cl\n0.259321 0.749590 0.527659 Cl\n0.740679 0.250410 0.527659 Cl\n0.250410 0.259321 0.472341 Cl\n0.749590 0.740679 0.472341 Cl\n0.240679 0.750410 0.972341 Cl\n0.759321 0.249590 0.972341 Cl\n",
"nsites": 140,
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"elements": [
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"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N-S",
"density": 1.6428905275375816,
"density_atomic": 0.08029973915655625,
"volume": 1743.4676808482434,
"volume_molar": 7.499576988984913,
"formula_full": "Fe4 H64 C16 S16 N32 Cl8",
"formula_reduced": "FeH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -806.5275948200001,
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"total_magnetization": 2.54e-05,
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"updated_at": "2021-11-28T01:37:11.856000Z",
"spacegroup": 86
},
{
"id": "mp-1233713",
"created_at": "2022-09-04T14:45:29.886469Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n5.864198 -0.726415 -2.044188\n-2.410289 7.274431 0.281854\n0.251124 0.384255 6.133484\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.043335 0.591402 0.546979 Ca\n0.228565 0.667953 0.123322 Al\n0.771945 0.329977 0.884089 Al\n0.222285 0.383064 0.934515 H\n0.777762 0.603204 0.066285 H\n0.290250 0.951418 0.888158 H\n0.708681 0.027288 0.085895 H\n0.789682 0.909796 0.650409 Pb\n0.199186 0.150249 0.369817 Pb\n0.132810 0.464891 0.909362 O\n0.876155 0.528502 0.118877 O\n0.166714 0.818615 0.878326 O\n0.844959 0.139546 0.054833 O\n0.252938 0.834707 0.342923 F\n0.746151 0.218043 0.614631 F\n0.259105 0.506245 0.372496 F\n0.724037 0.517298 0.680757 F\n0.555298 0.766256 0.178603 F\n0.451809 0.221174 0.862224 F\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.481312029202869,
"density_atomic": 0.07426268124859835,
"volume": 255.84855920292551,
"volume_molar": 8.109242298753742,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
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"updated_at": "2021-11-28T01:37:03.717000Z",
"spacegroup": 1
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{
"id": "mp-1198806",
"created_at": "2022-09-04T14:45:35.558442Z",
"structure_string": "Na2 Mo6 H58 C16 Br8 O16\n1.0\n11.724960 0.000000 0.000000\n5.777355 10.231923 0.000000\n1.104963 2.843119 12.749323\nNa Mo H C Br O\n2 6 58 16 8 16\ndirect\n0.848214 0.239826 0.354436 Na\n0.151786 0.760174 0.645564 Na\n0.316074 0.132576 0.102936 Mo\n0.683926 0.867424 0.897064 Mo\n0.519244 0.799826 0.112209 Mo\n0.480756 0.200174 0.887791 Mo\n0.648468 0.996854 0.114074 Mo\n0.351532 0.003146 0.885926 Mo\n0.132239 0.143031 0.318039 H\n0.867761 0.856969 0.681961 H\n0.712211 0.117504 0.285439 H\n0.287789 0.882496 0.714561 H\n0.866842 0.068121 0.565444 H\n0.133158 0.931879 0.434556 H\n0.009943 0.230813 0.172764 H\n0.990057 0.769187 0.827236 H\n0.670756 0.530295 0.296080 H\n0.329244 0.469705 0.703920 H\n0.085917 0.435027 0.106543 H\n0.914083 0.564973 0.893457 H\n0.031159 0.413240 0.236961 H\n0.968841 0.586760 0.763039 H\n0.195144 0.384619 0.215118 H\n0.804856 0.615381 0.784882 H\n0.516842 0.520695 0.114999 H\n0.483158 0.479305 0.885001 H\n0.494180 0.474689 0.251359 H\n0.505820 0.525311 0.748641 H\n0.371988 0.628163 0.174181 H\n0.628012 0.371837 0.825819 H\n0.947302 0.960010 0.144306 H\n0.052698 0.039990 0.855694 H\n0.956141 0.914585 0.283974 H\n0.043859 0.085415 0.716026 H\n0.936720 0.814591 0.210497 H\n0.063280 0.185409 0.789503 H\n0.182521 0.085282 0.536149 H\n0.817479 0.914718 0.463851 H\n0.239390 0.168084 0.429791 H\n0.760610 0.831916 0.570209 H\n0.076210 0.255966 0.474448 H\n0.923790 0.744034 0.525552 H\n0.483410 0.261381 0.333183 H\n0.516590 0.738619 0.666817 H\n0.578261 0.107847 0.425091 H\n0.421739 0.892153 0.574909 H\n0.561735 0.260416 0.444914 H\n0.438265 0.739584 0.555086 H\n0.682313 0.331475 0.563686 H\n0.317687 0.668525 0.436314 H\n0.720414 0.184987 0.663675 H\n0.279586 0.815013 0.336325 H\n0.813357 0.269589 0.657178 H\n0.186643 0.730411 0.342822 H\n0.831683 0.390585 0.051587 H\n0.168317 0.609415 0.948413 H\n0.916358 0.227177 0.022278 H\n0.083642 0.772823 0.977722 H\n0.766713 0.278200 0.090733 H\n0.233287 0.721800 0.909267 H\n0.776250 0.633535 0.347019 H\n0.223750 0.366465 0.652981 H\n0.691972 0.591975 0.456987 H\n0.308028 0.408025 0.543013 H\n0.863521 0.486101 0.446111 H\n0.136479 0.513899 0.553889 H\n0.116007 0.373366 0.186883 C\n0.883993 0.626634 0.813117 C\n0.478889 0.560164 0.186724 C\n0.521111 0.439836 0.813276 C\n0.907893 0.918557 0.213521 C\n0.092107 0.081443 0.786479 C\n0.153861 0.158247 0.460931 C\n0.846139 0.841753 0.539069 C\n0.572378 0.204120 0.385026 C\n0.427622 0.795880 0.614974 C\n0.762710 0.240160 0.610070 C\n0.237290 0.759840 0.389930 C\n0.857489 0.284651 0.080968 C\n0.142511 0.715349 0.919032 C\n0.769728 0.549991 0.401259 C\n0.230272 0.450009 0.598741 C\n0.232098 0.961845 0.086809 Br\n0.767902 0.038155 0.913191 Br\n0.465796 0.960491 0.271485 Br\n0.534204 0.039509 0.728515 Br\n0.440981 0.274275 0.094548 Br\n0.559019 0.725725 0.905452 Br\n0.202418 0.281970 0.915375 Br\n0.797582 0.718030 0.084625 Br\n0.156778 0.235844 0.189938 O\n0.843222 0.764156 0.810062 O\n0.543626 0.625777 0.212403 O\n0.456374 0.374223 0.787597 O\n0.769695 0.997565 0.218090 O\n0.230305 0.002435 0.781910 O\n0.107337 0.112343 0.388938 O\n0.892663 0.887657 0.611062 O\n0.687547 0.186194 0.328780 O\n0.312453 0.813806 0.671220 O\n0.852348 0.159995 0.540997 O\n0.147652 0.840005 0.459003 O\n0.925147 0.230507 0.181096 O\n0.074853 0.769493 0.818904 O\n0.748118 0.470022 0.346676 O\n0.251882 0.529978 0.653324 O\n",
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"elements": [
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"O"
],
"chemical_system": "Br-C-H-Mo-Na-O",
"density": 1.9188732584129007,
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"volume": 1529.522101763413,
"volume_molar": 8.689620181462564,
"formula_full": "Na2 Mo6 H58 C16 Br8 O16",
"formula_reduced": "NaMo3H29C8(BrO2)4",
"formula_anonymous": "AB3C4D8E8F29",
"energy": -565.01824474,
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"updated_at": "2021-11-28T01:37:12.246000Z",
"spacegroup": 2
},
{
"id": "mp-728733",
"created_at": "2022-09-04T14:45:36.212933Z",
"structure_string": "Co2 H36 C8 N16 Cl8 O8\n1.0\n11.411476 0.000000 0.000000\n0.000000 6.501369 0.000000\n0.000000 3.761606 11.332814\nCo H C N Cl O\n2 36 8 16 8 8\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.788610 0.217029 0.494476 H\n0.711390 0.217029 0.994476 H\n0.211390 0.782971 0.505524 H\n0.288610 0.782971 0.005524 H\n0.895384 0.363135 0.503203 H\n0.604616 0.363135 0.003203 H\n0.104616 0.636865 0.496797 H\n0.395384 0.636865 0.996797 H\n0.709593 0.205165 0.788498 H\n0.790407 0.205165 0.288498 H\n0.290407 0.794835 0.211502 H\n0.209593 0.794835 0.711502 H\n0.823900 0.182831 0.692529 H\n0.676100 0.182831 0.192529 H\n0.176100 0.817169 0.307471 H\n0.323900 0.817169 0.807471 H\n0.006718 0.168282 0.742113 H\n0.493282 0.168282 0.242113 H\n0.993282 0.831718 0.257887 H\n0.506718 0.831718 0.757887 H\n0.267940 0.263535 0.861628 H\n0.232060 0.263535 0.361628 H\n0.732060 0.736465 0.138372 H\n0.767940 0.736465 0.638372 H\n0.193175 0.224989 0.739242 H\n0.306825 0.224989 0.239242 H\n0.806825 0.775011 0.260758 H\n0.693175 0.775011 0.760758 H\n0.157333 0.315317 0.014443 H\n0.342667 0.315317 0.514443 H\n0.842667 0.684683 0.985557 H\n0.657333 0.684683 0.485557 H\n0.000332 0.294530 0.009072 H\n0.499668 0.294530 0.509072 H\n0.999668 0.705470 0.990928 H\n0.500332 0.705470 0.490928 H\n0.875229 0.227432 0.848825 C\n0.624771 0.227432 0.348825 C\n0.124771 0.772568 0.151175 C\n0.375229 0.772568 0.651175 C\n0.089211 0.251950 0.872085 C\n0.410789 0.251950 0.372085 C\n0.910789 0.748050 0.127915 C\n0.589211 0.748050 0.627915 C\n0.797355 0.201384 0.771109 N\n0.702645 0.201384 0.271109 N\n0.202645 0.798616 0.228891 N\n0.297355 0.798616 0.728891 N\n0.991626 0.215353 0.815340 N\n0.508374 0.215353 0.315340 N\n0.008374 0.784647 0.184660 N\n0.491626 0.784647 0.684660 N\n0.191866 0.238895 0.822298 N\n0.308134 0.238895 0.322298 N\n0.808134 0.761105 0.177702 N\n0.691866 0.761105 0.677702 N\n0.081468 0.296391 0.973097 N\n0.418532 0.296391 0.473097 N\n0.918532 0.703609 0.026903 N\n0.581468 0.703609 0.526903 N\n0.999333 0.796439 0.704676 Cl\n0.500667 0.796439 0.204676 Cl\n0.000667 0.203561 0.295324 Cl\n0.499333 0.203561 0.795324 Cl\n0.138049 0.270658 0.544930 Cl\n0.361951 0.270658 0.044930 Cl\n0.861951 0.729342 0.455070 Cl\n0.638049 0.729342 0.955070 Cl\n0.868037 0.211155 0.531922 O\n0.631963 0.211155 0.031922 O\n0.131963 0.788845 0.468078 O\n0.368037 0.788845 0.968078 O\n0.849657 0.258143 0.944955 O\n0.650343 0.258143 0.444955 O\n0.150343 0.741857 0.055045 O\n0.349657 0.741857 0.555045 O\n",
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"formula_full": "Co2 H36 C8 N16 Cl8 O8",
"formula_reduced": "CoH18C4N8(ClO)4",
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{
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{
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{
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"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.046885 -5.654546 0.307623\n-5.534458 0.048148 0.014774\n0.002511 0.411913 -8.939256\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.424761 0.516970 0.788418 Sr\n0.994129 0.019809 0.235059 Sr\n0.893951 0.030277 0.831823 Pr\n0.474212 0.478939 0.248258 Pr\n0.215237 0.021991 0.593283 Mg\n0.967756 0.520204 0.044669 Fe\n0.611997 0.970987 0.460625 Fe\n0.048987 0.502697 0.483540 Ru\n0.459439 0.996128 0.008785 Ru\n0.046275 0.335301 0.682886 O\n0.464482 0.048587 0.773836 O\n0.037609 0.586204 0.254731 O\n0.500949 0.908723 0.236912 O\n0.261288 0.233202 0.421138 O\n0.729107 0.252892 0.039564 O\n0.700975 0.734530 0.984642 O\n0.355438 0.706565 0.518314 O\n0.902205 0.825810 0.580729 O\n0.178033 0.761230 0.959892 O\n0.219331 0.264361 0.034811 O\n0.763836 0.296498 0.418090 O\n",
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{
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"structure_string": "K4 Cu2 H28 C8 N12 O16\n1.0\n13.443172 0.000000 0.000000\n0.000000 4.003855 0.000000\n0.000000 2.666610 14.024235\nK Cu H C N O\n4 2 28 8 12 16\ndirect\n0.903142 0.690261 0.360929 K\n0.596858 0.690261 0.860929 K\n0.096858 0.309739 0.639071 K\n0.403142 0.309739 0.139071 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.487885 0.171811 0.667461 H\n0.012115 0.171811 0.167461 H\n0.512115 0.828189 0.332539 H\n0.987885 0.828189 0.832539 H\n0.776517 0.279101 0.614450 H\n0.723483 0.279101 0.114450 H\n0.223483 0.720899 0.385550 H\n0.276517 0.720899 0.885550 H\n0.658985 0.889051 0.405392 H\n0.841015 0.889051 0.905392 H\n0.341015 0.110949 0.594608 H\n0.158985 0.110949 0.094608 H\n0.897520 0.915324 0.565715 H\n0.602480 0.915324 0.065715 H\n0.102480 0.084676 0.434285 H\n0.397520 0.084676 0.934285 H\n0.904572 0.736585 0.673686 H\n0.595428 0.736585 0.173686 H\n0.095428 0.263415 0.326314 H\n0.404572 0.263415 0.826314 H\n0.760806 0.483265 0.754987 H\n0.739194 0.483265 0.254987 H\n0.239194 0.516735 0.245013 H\n0.260806 0.516735 0.745013 H\n0.843378 0.399517 0.833730 H\n0.656622 0.399517 0.333730 H\n0.156622 0.600483 0.166270 H\n0.343378 0.600483 0.666270 H\n0.628772 0.233176 0.646140 C\n0.871228 0.233176 0.146140 C\n0.371228 0.766824 0.353860 C\n0.128772 0.766824 0.853860 C\n0.720547 0.093250 0.502864 C\n0.779453 0.093250 0.002864 C\n0.279453 0.906750 0.497136 C\n0.220547 0.906750 0.997136 C\n0.540568 0.147394 0.617771 N\n0.959432 0.147394 0.117771 N\n0.459432 0.852606 0.382229 N\n0.040568 0.852606 0.882229 N\n0.710907 0.221295 0.586602 N\n0.789093 0.221295 0.086602 N\n0.289093 0.778705 0.413398 N\n0.210907 0.778705 0.913398 N\n0.639321 0.020888 0.457426 N\n0.860679 0.020888 0.957426 N\n0.360679 0.979112 0.542574 N\n0.139321 0.979112 0.042574 N\n0.647344 0.325044 0.726016 O\n0.852656 0.325044 0.226016 O\n0.352656 0.674956 0.273984 O\n0.147344 0.674956 0.773984 O\n0.810078 0.061288 0.474344 O\n0.689922 0.061288 0.974344 O\n0.189922 0.938712 0.525656 O\n0.310078 0.938712 0.025656 O\n0.945844 0.822112 0.616923 O\n0.554156 0.822112 0.116923 O\n0.054156 0.177888 0.383077 O\n0.445844 0.177888 0.883077 O\n0.822504 0.577607 0.779985 O\n0.677496 0.577607 0.279985 O\n0.177496 0.422393 0.220015 O\n0.322504 0.422393 0.720015 O\n",
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{
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"structure_string": "Al8 P8 H22 C6 N2 O36\n1.0\n-9.708206 0.000000 0.000000\n-0.166545 -9.851015 0.000000\n3.010659 2.720496 9.954380\nAl P H C N O\n8 8 22 6 2 36\ndirect\n0.788653 0.233686 0.161497 Al\n0.211347 0.766314 0.838503 Al\n0.224412 0.490159 0.079353 Al\n0.775588 0.509841 0.920647 Al\n0.952165 0.177251 0.659485 Al\n0.047835 0.822749 0.340515 Al\n0.499650 0.978048 0.130789 Al\n0.500350 0.021952 0.869211 Al\n0.032333 0.494460 0.794137 P\n0.967667 0.505540 0.205863 P\n0.471217 0.274948 0.092982 P\n0.528783 0.725052 0.907018 P\n0.799788 0.035737 0.349339 P\n0.200212 0.964263 0.650661 P\n0.230737 0.814951 0.138540 P\n0.769263 0.185049 0.861460 P\n0.708765 0.980308 0.037154 H\n0.291235 0.019692 0.962846 H\n0.550443 0.729591 0.244457 H\n0.449557 0.270409 0.755543 H\n0.722514 0.704940 0.304471 H\n0.277486 0.295060 0.695529 H\n0.605319 0.566528 0.224250 H\n0.394681 0.433472 0.775750 H\n0.500170 0.582454 0.387854 H\n0.499830 0.417546 0.612146 H\n0.758517 0.500960 0.441325 H\n0.241483 0.499040 0.558675 H\n0.817910 0.675280 0.541914 H\n0.182090 0.324720 0.458086 H\n0.702206 0.571907 0.587165 H\n0.297794 0.428093 0.412835 H\n0.475092 0.848514 0.429531 H\n0.524908 0.151486 0.570469 H\n0.512269 0.788431 0.576270 H\n0.487731 0.211569 0.423730 H\n0.651433 0.874183 0.543496 H\n0.348567 0.125817 0.456504 H\n0.594305 0.657190 0.421503 C\n0.405695 0.342810 0.578497 C\n0.725673 0.597598 0.501535 C\n0.274327 0.402402 0.498465 C\n0.556628 0.800353 0.496114 C\n0.443372 0.199647 0.503886 C\n0.619768 0.665320 0.290310 N\n0.380232 0.334680 0.709690 N\n0.433236 0.166644 0.162522 O\n0.566764 0.833356 0.837478 O\n0.384560 0.406825 0.119361 O\n0.615440 0.593175 0.880639 O\n0.156198 0.804390 0.988957 O\n0.843802 0.195610 0.011043 O\n0.905098 0.547583 0.848900 O\n0.094902 0.452417 0.151100 O\n0.087731 0.609320 0.745907 O\n0.912269 0.390680 0.254093 O\n0.630661 0.332248 0.161661 O\n0.369339 0.667752 0.838339 O\n0.638890 0.998708 0.292476 O\n0.361110 0.001292 0.707524 O\n0.832437 0.103902 0.501781 O\n0.167563 0.896098 0.498219 O\n0.636285 0.050935 0.053209 O\n0.363715 0.949065 0.946791 O\n0.442819 0.208021 0.940440 O\n0.557181 0.791979 0.059560 O\n0.853713 0.137364 0.283080 O\n0.146287 0.862636 0.716920 O\n0.283144 0.667917 0.152780 O\n0.716856 0.332083 0.847220 O\n0.119302 0.857066 0.217963 O\n0.880698 0.142934 0.782037 O\n0.981974 0.358817 0.677776 O\n0.018026 0.641183 0.322224 O\n0.153934 0.452057 0.904316 O\n0.846066 0.547943 0.095684 O\n0.360952 0.919570 0.196745 O\n0.639048 0.080430 0.803255 O\n0.880055 0.896926 0.328297 O\n0.119945 0.103074 0.671703 O\n0.176182 0.144285 0.017280 O\n0.823818 0.855715 0.982720 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.0266259984295596,
"density_atomic": 0.08613500303369385,
"volume": 951.993929435675,
"volume_molar": 6.991513958203833,
"formula_full": "Al8 P8 H22 C6 N2 O36",
"formula_reduced": "Al4P4H11C3NO18",
"formula_anonymous": "AB3C4D4E11F18",
"energy": -557.2325309199999,
"energy_per_atom": -6.795518669756096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.77853092,
"band_gap": 1.029,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.974000Z",
"spacegroup": 2
},
{
"id": "mp-1235066",
"created_at": "2022-09-04T14:45:55.409655Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.268023 -0.219060 -0.194325\n-3.323697 5.318686 0.194307\n-0.482917 0.278810 15.040217\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.306865 0.693147 0.377649 Ba\n0.315636 0.684374 0.796246 Ba\n0.656875 0.343129 0.641683 Ba\n0.652619 0.347398 0.926417 Ba\n0.357249 0.642763 0.058173 Ba\n0.713122 0.286903 0.197919 Ba\n0.499584 0.500387 0.272318 Li\n0.003116 0.996897 0.814586 Nb\n0.008156 0.991807 0.185168 Nb\n0.005701 0.994312 0.004584 Ir\n0.640118 0.359879 0.409812 Cl\n0.304751 0.695257 0.582968 Cl\n0.175128 0.296374 0.911462 O\n0.334227 0.149952 0.763485 O\n0.156676 0.317717 0.250190 O\n0.850071 0.665787 0.763485 O\n0.852055 0.147957 0.745852 O\n0.820271 0.685583 0.096451 O\n0.159851 0.840077 0.251588 O\n0.314416 0.179727 0.096464 O\n0.852176 0.147822 0.077098 O\n0.703638 0.824883 0.911458 O\n0.682250 0.843297 0.250178 O\n0.156281 0.843739 0.927264 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
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"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 4.989690046870084,
"density_atomic": 0.04899791520394925,
"volume": 489.8167585315057,
"volume_molar": 12.290606110348575,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -172.78886033,
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"updated_at": "2021-11-28T01:37:16.421000Z",
"spacegroup": 8
},
{
"id": "mp-1234759",
"created_at": "2022-09-04T14:45:55.529951Z",
"structure_string": "Mg1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000051 -0.000086 5.253321\n6.642118 0.006717 0.000058\n0.006699 6.631093 -0.000086\nMg Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000509 0.000014 0.000030 Mg\n0.596649 0.000007 0.500006 Cu\n0.399791 0.499999 0.999993 Cu\n0.499767 0.500002 0.499997 B\n0.500402 0.999997 0.000000 B\n0.775114 0.641492 0.334355 H\n0.775110 0.358512 0.665661 H\n0.355951 0.185203 0.771864 H\n0.355992 0.814772 0.228124 H\n0.224542 0.334639 0.358524 H\n0.224541 0.665368 0.641463 H\n0.645955 0.771918 0.816083 H\n0.645913 0.228082 0.183936 H\n0.140531 0.000009 0.499979 Cl\n0.859003 0.499987 0.999994 Cl\n0.679378 0.085875 0.150017 O\n0.679398 0.914128 0.850000 O\n0.343471 0.557448 0.677733 O\n0.343475 0.442552 0.322253 O\n0.321541 0.149793 0.913853 O\n0.321555 0.850196 0.086140 O\n0.655699 0.677629 0.442030 O\n0.655714 0.322379 0.557967 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
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],
"chemical_system": "B-Cl-Cu-H-Mg-O",
"density": 2.7270235407498093,
"density_atomic": 0.09940371954614188,
"volume": 231.3796717568874,
"volume_molar": 6.0582650100981414,
"formula_full": "Mg1 Cu2 B2 H8 Cl2 O8",
"formula_reduced": "MgCu2B2H8(ClO4)2",
"formula_anonymous": "AB2C2D2E8F8",
"energy": -129.14988398,
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"updated_at": "2021-11-28T01:37:12.112000Z",
"spacegroup": 81
}
]
}