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{
"id": "mp-1209405",
"created_at": "2022-09-04T14:47:36.374378Z",
"structure_string": "Sr4 H24 C24 S8 N8 O28\n1.0\n0.112938 0.000000 6.965355\n7.706803 0.000000 -0.635283\n0.000000 23.657266 0.000000\nSr H C S N O\n4 24 24 8 8 28\ndirect\n0.206767 0.313881 0.303575 Sr\n0.793233 0.686119 0.696425 Sr\n0.293233 0.686119 0.803575 Sr\n0.706767 0.313881 0.196425 Sr\n0.376965 0.612800 0.208930 H\n0.623035 0.387200 0.791070 H\n0.123035 0.387200 0.708930 H\n0.876965 0.612800 0.291070 H\n0.477821 0.632651 0.269437 H\n0.522179 0.367349 0.730563 H\n0.022179 0.367349 0.769437 H\n0.977821 0.632651 0.230563 H\n0.006963 0.575243 0.383133 H\n0.993037 0.424757 0.616867 H\n0.493037 0.424757 0.883133 H\n0.506963 0.575243 0.116867 H\n0.202273 0.098031 0.829487 H\n0.797727 0.901969 0.170513 H\n0.297727 0.901969 0.329487 H\n0.702273 0.098031 0.670513 H\n0.424894 0.082087 0.835594 H\n0.575106 0.917913 0.164406 H\n0.075106 0.917913 0.335594 H\n0.924894 0.082087 0.664406 H\n0.223959 0.609323 0.398986 H\n0.776041 0.390677 0.601014 H\n0.276041 0.390677 0.898986 H\n0.723959 0.609323 0.101014 H\n0.430611 0.259543 0.464796 C\n0.569389 0.740457 0.535204 C\n0.069389 0.740457 0.964796 C\n0.930611 0.259543 0.035204 C\n0.187808 0.225918 0.167112 C\n0.812192 0.774082 0.832888 C\n0.312192 0.774082 0.667112 C\n0.687808 0.225918 0.332888 C\n0.082140 0.738248 0.067567 C\n0.917860 0.261752 0.932433 C\n0.417860 0.261752 0.567567 C\n0.582140 0.738248 0.432433 C\n0.100733 0.228899 0.005904 C\n0.899267 0.771101 0.994096 C\n0.399267 0.771101 0.505904 C\n0.600733 0.228899 0.494096 C\n0.139320 0.725181 0.128851 C\n0.860680 0.274819 0.871149 C\n0.360680 0.274819 0.628851 C\n0.639320 0.725181 0.371149 C\n0.118389 0.230270 0.107486 C\n0.881611 0.769730 0.892514 C\n0.381611 0.769730 0.607486 C\n0.618389 0.230270 0.392514 C\n0.251699 0.291941 0.513412 S\n0.748301 0.708059 0.486588 S\n0.248301 0.708059 0.013412 S\n0.751699 0.291941 0.986588 S\n0.282278 0.199302 0.053547 S\n0.717722 0.800698 0.946453 S\n0.217722 0.800698 0.553547 S\n0.782278 0.199302 0.446453 S\n0.441024 0.261080 0.407502 N\n0.558976 0.738920 0.592498 N\n0.058976 0.738920 0.907502 N\n0.941024 0.261080 0.092498 N\n0.594233 0.232170 0.551268 N\n0.405767 0.767830 0.448732 N\n0.905767 0.767830 0.051268 N\n0.094233 0.232170 0.948732 N\n0.186676 0.307345 0.638751 O\n0.813324 0.692655 0.361249 O\n0.313324 0.692655 0.138751 O\n0.686676 0.307345 0.861249 O\n0.364246 0.205058 0.174247 O\n0.635754 0.794942 0.825753 O\n0.135754 0.794942 0.674247 O\n0.864246 0.205058 0.325753 O\n0.009298 0.745980 0.164974 O\n0.990702 0.254020 0.835026 O\n0.490702 0.254020 0.664974 O\n0.509298 0.745980 0.335026 O\n0.129535 0.517919 0.385883 O\n0.870465 0.482081 0.614117 O\n0.370465 0.482081 0.885883 O\n0.629535 0.517919 0.114117 O\n0.305909 0.019265 0.823653 O\n0.694091 0.980735 0.176347 O\n0.194091 0.980735 0.323653 O\n0.805909 0.019265 0.676347 O\n0.428720 0.546529 0.240823 O\n0.571280 0.453471 0.759177 O\n0.071280 0.453471 0.740823 O\n0.928720 0.546529 0.259177 O\n0.063661 0.246525 0.205521 O\n0.936339 0.753475 0.794479 O\n0.436339 0.753475 0.705521 O\n0.563661 0.246525 0.294479 O\n",
"nsites": 96,
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"elements": [
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"C",
"S",
"N",
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],
"chemical_system": "C-H-N-O-S-Sr",
"density": 1.9319561980593007,
"density_atomic": 0.07549341849021661,
"volume": 1271.6340300901977,
"volume_molar": 7.977040754592966,
"formula_full": "Sr4 H24 C24 S8 N8 O28",
"formula_reduced": "SrH6C6S2N2O7",
"formula_anonymous": "AB2C2D6E6F7",
"energy": -654.46708636,
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"updated_at": "2021-11-28T01:38:20.835000Z",
"spacegroup": 14
},
{
"id": "mp-22996",
"created_at": "2022-09-04T14:47:32.254746Z",
"structure_string": "Sb4 Se4 I4\n1.0\n4.187346 0.000000 0.000000\n0.000000 9.163713 0.000000\n0.000000 0.000000 11.100488\nSb Se I\n4 4 4\ndirect\n0.750000 0.599874 0.370689 Sb\n0.750000 0.099874 0.129311 Sb\n0.250000 0.400126 0.629311 Sb\n0.250000 0.900126 0.870689 Sb\n0.750000 0.834706 0.035392 Se\n0.250000 0.165294 0.964608 Se\n0.250000 0.665294 0.535392 Se\n0.750000 0.334706 0.464608 Se\n0.750000 0.029810 0.686711 I\n0.250000 0.970190 0.313289 I\n0.750000 0.529810 0.813289 I\n0.250000 0.470190 0.186711 I\n",
"nsites": 12,
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"elements": [
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"density": 5.10896610551264,
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"volume": 425.9438957890919,
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"formula_full": "Sb4 Se4 I4",
"formula_reduced": "SbSeI",
"formula_anonymous": "ABC",
"energy": -43.81826988,
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"spacegroup": 62
},
{
"id": "mp-1218875",
"created_at": "2022-09-04T14:47:32.287128Z",
"structure_string": "Sr2 Al5 Ag5\n1.0\n4.511108 0.000000 0.000000\n0.000000 5.514298 0.000000\n0.000000 0.000000 10.030193\nSr Al Ag\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Al\n0.500000 0.751362 0.251881 Al\n0.500000 0.248638 0.748119 Al\n0.500000 0.248638 0.251881 Al\n0.500000 0.751362 0.748119 Al\n0.000000 0.500000 0.316293 Ag\n0.000000 0.000000 0.832835 Ag\n0.000000 0.000000 0.167165 Ag\n0.000000 0.500000 0.683707 Ag\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 12,
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"elements": [
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"Al",
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],
"chemical_system": "Ag-Al-Sr",
"density": 5.653585356878737,
"density_atomic": 0.048094841676106066,
"volume": 249.50700702611323,
"volume_molar": 12.521385974313025,
"formula_full": "Sr2 Al5 Ag5",
"formula_reduced": "Sr2(AlAg)5",
"formula_anonymous": "A2B5C5",
"energy": -39.4864489,
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"updated_at": "2021-11-28T01:38:11.549000Z",
"spacegroup": 47
},
{
"id": "mp-26564",
"created_at": "2022-09-04T14:47:36.427396Z",
"structure_string": "Fe2 P4 O14\n1.0\n6.587765 0.000725 -0.124937\n0.495865 5.821841 -2.563753\n-0.008693 -0.036273 6.951648\nFe P O\n2 4 14\ndirect\n0.651347 0.099672 0.213895 Fe\n0.348623 0.900272 0.786047 Fe\n0.386773 0.338474 0.652869 P\n0.613285 0.661507 0.347153 P\n0.142227 0.220268 0.251079 P\n0.857798 0.779749 0.748942 P\n0.618335 0.405504 0.207447 O\n0.897410 0.576768 0.812857 O\n0.102423 0.423154 0.187059 O\n0.048404 0.906944 0.773147 O\n0.196384 0.306701 0.494198 O\n0.347053 0.207054 0.786195 O\n0.330848 0.066074 0.124162 O\n0.381666 0.594506 0.792614 O\n0.803644 0.693345 0.505812 O\n0.578734 0.242672 0.514785 O\n0.951630 0.093133 0.226799 O\n0.669194 0.933960 0.875873 O\n0.652992 0.792948 0.213862 O\n0.421231 0.757295 0.485202 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.869000444551002,
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"formula_full": "Fe2 P4 O14",
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"spacegroup": 2
},
{
"id": "mp-1277673",
"created_at": "2022-09-04T14:47:32.386022Z",
"structure_string": "Mn10 O6 F10\n1.0\n3.199696 -5.546419 0.098738\n2.987610 1.945828 -10.520209\n6.402998 -0.041695 0.098741\nMn O F\n10 6 10\ndirect\n0.556179 0.192220 0.363910 Mn\n0.055065 0.690147 0.364982 Mn\n0.468136 0.481724 0.986474 Mn\n0.967799 0.982025 0.985813 Mn\n0.329114 0.942005 0.387136 Mn\n0.829623 0.441411 0.388239 Mn\n0.076731 0.184983 0.381053 Mn\n0.577012 0.686210 0.380731 Mn\n0.566097 0.184987 0.891690 Mn\n0.066934 0.686202 0.890839 Mn\n0.639874 0.054129 0.148351 O\n0.138028 0.554596 0.148483 O\n0.430008 0.292997 0.136991 O\n0.931141 0.793480 0.137731 O\n0.202488 0.054121 0.585768 O\n0.703013 0.554588 0.583483 O\n0.179424 0.065783 0.113652 F\n0.681546 0.565244 0.116240 F\n0.925242 0.305410 0.619680 F\n0.424513 0.806156 0.618363 F\n0.919082 0.320758 0.187770 F\n0.418091 0.820457 0.187760 F\n0.694788 0.098324 0.596331 F\n0.195377 0.598290 0.597032 F\n0.508546 0.320708 0.598440 F\n0.008165 0.820392 0.597735 F\n",
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"elements": [
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"density": 3.7167408082436086,
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"volume": 373.21660315773994,
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"formula_full": "Mn10 O6 F10",
"formula_reduced": "Mn5O3F5",
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{
"id": "mp-1174833",
"created_at": "2022-09-04T14:47:36.470174Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.454204 9.802878 0.000000\n-1.454204 9.802878 0.000000\n0.000000 3.908309 8.996184\nLi Mn Co O\n8 2 4 14\ndirect\n0.342292 0.342292 0.094936 Li\n0.078329 0.078329 0.208878 Li\n0.784625 0.784625 0.360330 Li\n0.500944 0.500944 0.488422 Li\n0.218455 0.218455 0.642774 Li\n0.922332 0.922332 0.786543 Li\n0.647615 0.647615 0.930630 Li\n0.712021 0.712021 0.146030 Li\n0.999539 0.999539 0.998303 Mn\n0.575867 0.575867 0.703328 Mn\n0.424420 0.424420 0.290305 Co\n0.151190 0.151190 0.403812 Co\n0.858546 0.858546 0.578832 Co\n0.276403 0.276403 0.881280 Co\n0.477825 0.477825 0.882605 O\n0.182682 0.182682 0.024659 O\n0.894082 0.894082 0.184337 O\n0.607480 0.607480 0.330561 O\n0.325581 0.325581 0.472887 O\n0.041712 0.041712 0.615918 O\n0.757699 0.757699 0.758072 O\n0.243953 0.243953 0.265365 O\n0.958701 0.958701 0.386340 O\n0.669475 0.669475 0.539197 O\n0.391992 0.391992 0.672030 O\n0.107249 0.107249 0.799715 O\n0.818564 0.818564 0.957444 O\n0.530425 0.530425 0.096467 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.047166931626954,
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"volume": 256.48812209028193,
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"formula_full": "Li8 Mn2 Co4 O14",
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"energy": -178.44192906,
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{
"id": "mp-1213853",
"created_at": "2022-09-04T14:47:31.907148Z",
"structure_string": "Ce4 Er11 S22\n1.0\n1.964908 19.576817 0.000000\n-1.964908 19.576817 0.000000\n0.000000 0.289074 11.357461\nCe Er S\n4 11 22\ndirect\n0.632977 0.632977 0.348419 Ce\n0.367023 0.367023 0.651581 Ce\n0.895546 0.895546 0.011552 Ce\n0.104454 0.104454 0.988448 Ce\n0.538045 0.538045 0.270817 Er\n0.461955 0.461955 0.729183 Er\n0.930389 0.930389 0.361400 Er\n0.069611 0.069611 0.638600 Er\n0.736772 0.736772 0.352240 Er\n0.263228 0.263228 0.647760 Er\n0.202483 0.202483 0.058712 Er\n0.797517 0.797517 0.941288 Er\n0.000000 0.000000 0.000000 Er\n0.342482 0.342482 0.300554 Er\n0.657518 0.657518 0.699446 Er\n0.407328 0.407328 0.211659 S\n0.592672 0.592672 0.788341 S\n0.912133 0.912133 0.751251 S\n0.087867 0.087867 0.248749 S\n0.992016 0.992016 0.240545 S\n0.007984 0.007984 0.759455 S\n0.649541 0.649541 0.091793 S\n0.350459 0.350459 0.908207 S\n0.546900 0.546900 0.030845 S\n0.453100 0.453100 0.969155 S\n0.831003 0.831003 0.150695 S\n0.168997 0.168997 0.849305 S\n0.745178 0.745178 0.119001 S\n0.254822 0.254822 0.880999 S\n0.810899 0.810899 0.690353 S\n0.189101 0.189101 0.309647 S\n0.555121 0.555121 0.492800 S\n0.444879 0.444879 0.507200 S\n0.865156 0.865156 0.453524 S\n0.134844 0.134844 0.546476 S\n0.719576 0.719576 0.589005 S\n0.280424 0.280424 0.410995 S\n",
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{
"id": "mp-1183713",
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"structure_string": "Ce1 H3\n1.0\n-1.814847 1.814847 3.024474\n1.814847 -1.814847 3.024474\n1.814847 1.814847 -3.024474\nCe H\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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{
"id": "mp-636619",
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"structure_string": "Gd2 Mn1 Ga6\n1.0\n0.000000 4.368720 4.368720\n4.368720 0.000000 4.368720\n4.368720 4.368720 0.000000\nGd Mn Ga\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Mn\n0.778306 0.778306 0.221694 Ga\n0.778306 0.221694 0.778306 Ga\n0.778306 0.221694 0.221694 Ga\n0.221694 0.778306 0.221694 Ga\n0.221694 0.778306 0.778306 Ga\n0.221694 0.221694 0.778306 Ga\n",
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