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{
"id": "mp-1221684",
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"structure_string": "Mn1 Cr4 Co1 S8\n1.0\n0.000000 5.001407 5.001407\n5.001407 0.000000 5.001407\n5.001407 5.001407 0.000000\nMn Cr Co S\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.628725 0.123758 0.123758 Cr\n0.123758 0.628725 0.123758 Cr\n0.123758 0.123758 0.628725 Cr\n0.123758 0.123758 0.123758 Cr\n0.750000 0.750000 0.750000 Co\n0.354584 0.881805 0.881805 S\n0.881805 0.354584 0.881805 S\n0.881805 0.881805 0.354584 S\n0.881805 0.881805 0.881805 S\n0.906308 0.364564 0.364564 S\n0.364564 0.906308 0.364564 S\n0.364564 0.364564 0.906308 S\n0.364564 0.364564 0.364564 S\n",
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{
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"structure_string": "Ir2 N2\n1.0\n1.548064 -2.681325 0.000000\n1.548064 2.681325 0.000000\n0.000000 0.000000 5.187796\nIr N\n2 2\ndirect\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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"updated_at": "2021-11-28T01:39:58.388000Z",
"spacegroup": 194
},
{
"id": "mp-1175004",
"created_at": "2022-09-04T14:48:31.135110Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.913098 0.000000 0.000000\n0.000000 8.282899 0.000000\n0.000000 4.049509 8.928713\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145406 0.669626 Li\n0.000000 0.519459 0.992843 Li\n0.000000 0.836048 0.337157 Li\n0.500000 0.672500 0.148846 Li\n0.500000 0.993280 0.506828 Li\n0.500000 0.332544 0.842100 Li\n0.500000 0.827964 0.835785 Li\n0.000000 0.991632 0.996970 Mn\n0.500000 0.498490 0.503749 Mn\n0.000000 0.327312 0.332447 Co\n0.000000 0.684106 0.675128 Co\n0.500000 0.174569 0.161901 Co\n0.000000 0.768348 0.001026 O\n0.000000 0.097961 0.325634 O\n0.000000 0.430090 0.646350 O\n0.500000 0.267886 0.495114 O\n0.500000 0.583411 0.820169 O\n0.500000 0.929761 0.148906 O\n0.000000 0.565451 0.355045 O\n0.000000 0.906467 0.660036 O\n0.000000 0.232235 0.007716 O\n0.500000 0.074359 0.853607 O\n0.500000 0.411869 0.177954 O\n0.500000 0.728852 0.505061 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.06390803478044,
"density_atomic": 0.11139992989364533,
"volume": 215.4399919543311,
"volume_molar": 5.405874820342706,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"updated_at": "2021-11-28T01:39:59.269000Z",
"spacegroup": 6
},
{
"id": "mp-972984",
"created_at": "2022-09-04T14:48:31.136889Z",
"structure_string": "Ho1 Er1 Al2\n1.0\n0.000000 3.569902 3.569902\n3.569902 0.000000 3.569902\n3.569902 3.569902 0.000000\nHo Er Al\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Al-Er-Ho",
"density": 7.047075990368399,
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"formula_full": "Ho1 Er1 Al2",
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"updated_at": "2021-11-28T01:39:57.447000Z",
"spacegroup": 225
},
{
"id": "mp-1225189",
"created_at": "2022-09-04T14:48:31.146886Z",
"structure_string": "Fe1 Mo1 O1\n1.0\n1.452641 -2.516049 0.000000\n1.452641 2.516049 0.000000\n0.000000 0.000000 5.095117\nFe Mo O\n1 1 1\ndirect\n0.000000 0.000000 0.790765 Fe\n0.666667 0.333333 0.215252 Mo\n0.333333 0.666667 0.493984 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mo-O",
"density": 7.480646410363656,
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"volume": 37.2444486321466,
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"formula_full": "Fe1 Mo1 O1",
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"formula_anonymous": "ABC",
"energy": -23.70245142,
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"updated_at": "2021-11-28T01:39:56.207000Z",
"spacegroup": 156
},
{
"id": "mp-778387",
"created_at": "2022-09-04T14:48:31.165190Z",
"structure_string": "Ba10 Y6 F38\n1.0\n-7.911767 7.911767 4.184203\n7.911767 -7.911767 4.184203\n7.911767 7.911767 -4.184203\nBa Y F\n10 6 38\ndirect\n0.309311 0.809311 0.500000 Ba\n0.733401 0.556203 0.302371 Ba\n0.753832 0.056203 0.822802 Ba\n0.056203 0.233401 0.302371 Ba\n0.431030 0.733401 0.177198 Ba\n0.556203 0.253832 0.822802 Ba\n0.931030 0.753832 0.697629 Ba\n0.253832 0.431030 0.697629 Ba\n0.233401 0.931030 0.177198 Ba\n0.809311 0.309311 0.500000 Ba\n0.835365 0.335365 0.164310 Y\n0.832938 0.832938 0.000000 Y\n0.332938 0.332938 0.000000 Y\n0.335365 0.171054 0.500000 Y\n0.671054 0.835365 0.500000 Y\n0.171054 0.671054 0.835690 Y\n0.069643 0.412151 0.163389 F\n0.912151 0.569643 0.163389 F\n0.988572 0.488572 0.356338 F\n0.521592 0.742442 0.630281 F\n0.612161 0.242442 0.220849 F\n0.948377 0.754179 0.988970 F\n0.585807 0.585807 0.000000 F\n0.085807 0.085807 0.000000 F\n0.448377 0.459407 0.194198 F\n0.112161 0.891312 0.369719 F\n0.132234 0.632234 0.643662 F\n0.557299 0.057299 0.709783 F\n0.847516 0.557299 0.500000 F\n0.959407 0.948377 0.194198 F\n0.254179 0.448377 0.988970 F\n0.242442 0.021592 0.630281 F\n0.757034 0.726006 0.500000 F\n0.726006 0.226006 0.968973 F\n0.748762 0.912151 0.342508 F\n0.248762 0.906254 0.836611 F\n0.569643 0.406254 0.657492 F\n0.257034 0.757034 0.031027 F\n0.226006 0.257034 0.500000 F\n0.391312 0.612161 0.369719 F\n0.742442 0.112161 0.220849 F\n0.754179 0.765209 0.805802 F\n0.459407 0.265209 0.011030 F\n0.347516 0.847516 0.290217 F\n0.057299 0.347516 0.500000 F\n0.906254 0.069643 0.657492 F\n0.632234 0.988572 0.500000 F\n0.265209 0.254179 0.805802 F\n0.765209 0.959407 0.011030 F\n0.021592 0.391312 0.779151 F\n0.488572 0.132234 0.500000 F\n0.412151 0.248762 0.342508 F\n0.406254 0.748762 0.836611 F\n0.891312 0.521592 0.779151 F\n",
"nsites": 54,
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"elements": [
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"Y",
"F"
],
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"density": 4.166402514223383,
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"volume": 1047.6584389928034,
"volume_molar": 11.683604792623216,
"formula_full": "Ba10 Y6 F38",
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"energy": -358.58390748,
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"updated_at": "2021-11-28T01:39:51.202000Z",
"spacegroup": 108
},
{
"id": "mp-777041",
"created_at": "2022-09-04T14:48:31.077344Z",
"structure_string": "Li8 Mn6 Co6 Sn4 O32\n1.0\n2.906946 5.102386 0.032152\n-8.785190 5.140057 0.040311\n-0.008878 0.063584 9.689407\nLi Mn Co Sn O\n8 6 6 4 32\ndirect\n0.506505 0.170892 0.899135 Li\n0.007754 0.670636 0.897753 Li\n0.001785 0.998930 0.994128 Li\n0.502037 0.496548 0.994885 Li\n0.000415 0.996520 0.492544 Li\n0.499145 0.495794 0.493019 Li\n0.499143 0.833443 0.394268 Li\n0.999789 0.332120 0.392215 Li\n0.246310 0.582507 0.215680 Mn\n0.744646 0.915628 0.715250 Mn\n0.246019 0.414827 0.716715 Mn\n0.743149 0.087679 0.213957 Mn\n0.503226 0.668281 0.714707 Mn\n0.001331 0.168309 0.714087 Mn\n0.496110 0.328623 0.214939 Co\n0.000067 0.832101 0.214562 Co\n0.253874 0.087518 0.214402 Co\n0.752963 0.582643 0.214009 Co\n0.254451 0.914790 0.714170 Co\n0.755281 0.414079 0.715359 Co\n0.491788 0.164724 0.489186 Sn\n0.998191 0.662386 0.492218 Sn\n0.496463 0.836994 0.991975 Sn\n0.000408 0.335292 0.993236 Sn\n0.500106 0.338571 0.605717 O\n0.000681 0.838780 0.604977 O\n0.274069 0.241022 0.330241 O\n0.778558 0.741546 0.337881 O\n0.499717 0.167881 0.112250 O\n0.014334 0.662981 0.107537 O\n0.997241 0.008154 0.307091 O\n0.491327 0.494441 0.307154 O\n0.996416 0.999136 0.806377 O\n0.497867 0.498951 0.807458 O\n0.233345 0.075749 0.598077 O\n0.735288 0.574443 0.598558 O\n0.720800 0.242155 0.331999 O\n0.233998 0.732767 0.338817 O\n0.497551 0.017593 0.328566 O\n0.010338 0.514383 0.335061 O\n0.237304 0.924392 0.104952 O\n0.736558 0.419585 0.104274 O\n0.746320 0.068847 0.593257 O\n0.249200 0.568180 0.598246 O\n0.495056 0.986645 0.827534 O\n0.995848 0.485265 0.829701 O\n0.276554 0.763935 0.836371 O\n0.777750 0.262233 0.837651 O\n0.504660 0.833480 0.612236 O\n0.005128 0.333556 0.612719 O\n0.752221 0.928343 0.101794 O\n0.261616 0.422102 0.104154 O\n0.743431 0.772996 0.845356 O\n0.244224 0.271718 0.845598 O\n0.492821 0.660442 0.100218 O\n0.999122 0.158764 0.101455 O\n",
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"elements": [
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],
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"formula_full": "Li8 Mn6 Co6 Sn4 O32",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -393.88655215,
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"spacegroup": 1
},
{
"id": "mp-1199443",
"created_at": "2022-09-04T14:48:31.099379Z",
"structure_string": "Sn8 H48 C8 N24 Cl24\n1.0\n7.953218 0.000000 0.000000\n0.000000 12.396789 0.000000\n0.000000 0.000000 18.290690\nSn H C N Cl\n8 48 8 24 24\ndirect\n0.674017 0.761541 0.380946 Sn\n0.174017 0.738459 0.619054 Sn\n0.325983 0.261541 0.119054 Sn\n0.825983 0.238459 0.880946 Sn\n0.325983 0.238459 0.619054 Sn\n0.825983 0.261541 0.380946 Sn\n0.674017 0.738459 0.880946 Sn\n0.174017 0.761541 0.119054 Sn\n0.020025 0.939484 0.302912 H\n0.520025 0.560516 0.697088 H\n0.979975 0.439484 0.197088 H\n0.479975 0.060516 0.802912 H\n0.979975 0.060516 0.697088 H\n0.479975 0.439484 0.302912 H\n0.020025 0.560516 0.802912 H\n0.520025 0.939484 0.197088 H\n0.105797 0.050067 0.258645 H\n0.605797 0.449933 0.741355 H\n0.894203 0.550067 0.241355 H\n0.394203 0.949933 0.758645 H\n0.894203 0.949933 0.741355 H\n0.394203 0.550067 0.258645 H\n0.105797 0.449933 0.758645 H\n0.605797 0.050067 0.241355 H\n0.295898 0.165130 0.321682 H\n0.795898 0.334870 0.678318 H\n0.704102 0.665130 0.178318 H\n0.204102 0.834870 0.821682 H\n0.704102 0.834870 0.678318 H\n0.204102 0.665130 0.321682 H\n0.295898 0.334870 0.821682 H\n0.795898 0.165130 0.178318 H\n0.371986 0.125966 0.406764 H\n0.871986 0.374034 0.593236 H\n0.628014 0.625966 0.093236 H\n0.128014 0.874034 0.906764 H\n0.628014 0.874034 0.593236 H\n0.128014 0.625966 0.406764 H\n0.371986 0.374034 0.906764 H\n0.871986 0.125966 0.093236 H\n0.092757 0.902976 0.425272 H\n0.592757 0.597024 0.574728 H\n0.907243 0.402976 0.074728 H\n0.407243 0.097024 0.925272 H\n0.907243 0.097024 0.574728 H\n0.407243 0.402976 0.425272 H\n0.092757 0.597024 0.925272 H\n0.592757 0.902976 0.074728 H\n0.262796 0.971828 0.463468 H\n0.762796 0.528172 0.536532 H\n0.737204 0.471828 0.036532 H\n0.237204 0.028172 0.963468 H\n0.737204 0.028172 0.536532 H\n0.237204 0.471828 0.463468 H\n0.262796 0.528172 0.963468 H\n0.762796 0.971828 0.036532 H\n0.188724 0.027411 0.363292 C\n0.688724 0.472589 0.636708 C\n0.811276 0.527411 0.136708 C\n0.311276 0.972589 0.863292 C\n0.811276 0.972589 0.636708 C\n0.311276 0.527411 0.363292 C\n0.188724 0.472589 0.863292 C\n0.688724 0.027411 0.136708 C\n0.086373 0.009945 0.306300 N\n0.586373 0.490055 0.693700 N\n0.913627 0.509945 0.193700 N\n0.413627 0.990055 0.806300 N\n0.913627 0.990055 0.693700 N\n0.413627 0.509945 0.306300 N\n0.086373 0.490055 0.806300 N\n0.586373 0.009945 0.193700 N\n0.296373 0.110300 0.362937 N\n0.796373 0.389700 0.637063 N\n0.703627 0.610300 0.137063 N\n0.203627 0.889700 0.862937 N\n0.703627 0.889700 0.637063 N\n0.203627 0.610300 0.362937 N\n0.296373 0.389700 0.862937 N\n0.796373 0.110300 0.137063 N\n0.182759 0.960973 0.420773 N\n0.682759 0.539027 0.579227 N\n0.817241 0.460973 0.079227 N\n0.317241 0.039027 0.920773 N\n0.817241 0.039027 0.579227 N\n0.317241 0.460973 0.420773 N\n0.182759 0.539027 0.920773 N\n0.682759 0.960973 0.079227 N\n0.888628 0.768941 0.272880 Cl\n0.388628 0.731059 0.727120 Cl\n0.111372 0.268941 0.227120 Cl\n0.611372 0.231059 0.772880 Cl\n0.111372 0.231059 0.727120 Cl\n0.611372 0.268941 0.272880 Cl\n0.888628 0.731059 0.772880 Cl\n0.388628 0.768941 0.227120 Cl\n0.672961 0.963173 0.393821 Cl\n0.172961 0.536827 0.606179 Cl\n0.327039 0.463173 0.106179 Cl\n0.827039 0.036827 0.893821 Cl\n0.327039 0.036827 0.606179 Cl\n0.827039 0.463173 0.393821 Cl\n0.672961 0.536827 0.893821 Cl\n0.172961 0.963173 0.106179 Cl\n0.917707 0.746829 0.473255 Cl\n0.417707 0.753171 0.526745 Cl\n0.082293 0.246829 0.026745 Cl\n0.582293 0.253171 0.973255 Cl\n0.082293 0.253171 0.526745 Cl\n0.582293 0.246829 0.473255 Cl\n0.917707 0.753171 0.973255 Cl\n0.417707 0.746829 0.026745 Cl\n",
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"elements": [
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