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{
"id": "mp-554097",
"created_at": "2022-09-04T14:39:43.547590Z",
"structure_string": "Sm6 Cu2 Si2 S14\n1.0\n5.047874 -8.743175 0.000000\n5.047874 8.743175 0.000000\n0.000000 0.000000 5.755167\nSm Cu Si S\n6 2 2 14\ndirect\n0.124775 0.356452 0.750110 Sm\n0.643548 0.768323 0.750110 Sm\n0.875225 0.643548 0.250110 Sm\n0.356452 0.231677 0.250110 Sm\n0.231677 0.875225 0.750110 Sm\n0.768323 0.124775 0.250110 Sm\n0.000000 0.000000 0.720102 Cu\n0.000000 0.000000 0.220102 Cu\n0.666667 0.333333 0.837408 Si\n0.333333 0.666667 0.337408 Si\n0.253896 0.165036 0.732228 S\n0.523444 0.110403 0.983511 S\n0.110403 0.586959 0.483511 S\n0.889597 0.413041 0.983511 S\n0.413041 0.523444 0.483511 S\n0.746104 0.834964 0.232228 S\n0.666667 0.333333 0.470230 S\n0.165036 0.911140 0.232228 S\n0.333333 0.666667 0.970230 S\n0.586959 0.476556 0.983511 S\n0.834964 0.088860 0.732228 S\n0.911140 0.746104 0.732228 S\n0.476556 0.889597 0.483511 S\n0.088860 0.253896 0.232228 S\n",
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{
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"structure_string": "Zn1 Si1 Ni2\n1.0\n0.000000 2.845223 2.845223\n2.845223 0.000000 2.845223\n2.845223 2.845223 0.000000\nZn Si Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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"elements": [
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"formula_full": "Zn1 Si1 Ni2",
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"spacegroup": 225
},
{
"id": "mp-1099109",
"created_at": "2022-09-04T14:39:45.005327Z",
"structure_string": "Ca1 Mg6 Ni1\n1.0\n3.087009 -5.921797 0.000000\n3.087009 5.921797 0.000000\n0.000000 0.000000 5.082264\nCa Mg Ni\n1 6 1\ndirect\n0.816885 0.183115 0.500000 Ca\n0.319533 0.187782 0.500000 Mg\n0.812218 0.680467 0.500000 Mg\n0.177911 0.342451 0.000000 Mg\n0.657549 0.822089 0.000000 Mg\n0.656303 0.343697 0.000000 Mg\n0.191873 0.808127 0.000000 Mg\n0.367737 0.632263 0.500000 Ni\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.1858955607056707,
"density_atomic": 0.043053787125593865,
"volume": 185.81408359415377,
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"formula_full": "Ca1 Mg6 Ni1",
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"formula_anonymous": "ABC6",
"energy": -16.90261734,
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"spacegroup": 38
},
{
"id": "mp-557862",
"created_at": "2022-09-04T14:39:43.483628Z",
"structure_string": "Ba2 Ag4 Hg4 O8\n1.0\n6.984698 0.000000 0.000000\n0.000000 6.984698 0.000000\n0.000000 0.000000 7.158440\nBa Ag Hg O\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.250000 0.500000 Ag\n0.000000 0.500000 0.778335 Hg\n0.000000 0.500000 0.221665 Hg\n0.500000 0.000000 0.221665 Hg\n0.500000 0.000000 0.778335 Hg\n0.293024 0.793024 0.789803 O\n0.206976 0.706976 0.210197 O\n0.706976 0.206976 0.789803 O\n0.793024 0.293024 0.210197 O\n0.206976 0.293024 0.789803 O\n0.706976 0.793024 0.210197 O\n0.293024 0.206976 0.210197 O\n0.793024 0.706976 0.789803 O\n",
"nsites": 18,
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"elements": [
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"volume": 349.23169787302476,
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"formula_full": "Ba2 Ag4 Hg4 O8",
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"energy": -76.17997292999999,
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"spacegroup": 125
},
{
"id": "mp-570356",
"created_at": "2022-09-04T14:39:43.492618Z",
"structure_string": "Ca20 Ir4\n1.0\n6.799129 0.000000 0.000000\n0.000000 7.645396 0.000000\n0.000000 0.000000 15.778806\nCa Ir\n20 4\ndirect\n0.153448 0.093680 0.250000 Ca\n0.857666 0.192457 0.566578 Ca\n0.846552 0.906320 0.750000 Ca\n0.823261 0.466022 0.145032 Ca\n0.176739 0.533978 0.645032 Ca\n0.357666 0.307543 0.066578 Ca\n0.346552 0.593680 0.250000 Ca\n0.823261 0.466022 0.354968 Ca\n0.323261 0.033978 0.854968 Ca\n0.142334 0.807543 0.066578 Ca\n0.642334 0.692457 0.566578 Ca\n0.676739 0.966022 0.354968 Ca\n0.642334 0.692457 0.933422 Ca\n0.323261 0.033978 0.645032 Ca\n0.142334 0.807543 0.433422 Ca\n0.653448 0.406320 0.750000 Ca\n0.176739 0.533978 0.854968 Ca\n0.357666 0.307543 0.433422 Ca\n0.676739 0.966022 0.145032 Ca\n0.857666 0.192457 0.933422 Ca\n0.036160 0.239461 0.750000 Ir\n0.463840 0.739461 0.750000 Ir\n0.536160 0.260539 0.250000 Ir\n0.963840 0.760539 0.250000 Ir\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Ca-Ir",
"density": 3.179360136867892,
"density_atomic": 0.029260641217657275,
"volume": 820.2144246079354,
"volume_molar": 20.581027993214146,
"formula_full": "Ca20 Ir4",
"formula_reduced": "Ca5Ir",
"formula_anonymous": "AB5",
"energy": -81.18715587,
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"spacegroup": 62
},
{
"id": "mp-1038705",
"created_at": "2022-09-04T14:39:43.516221Z",
"structure_string": "Sr1 Mg30 Nb1 O32\n1.0\n8.633846 0.000000 0.000000\n0.000000 8.633846 0.000000\n0.000000 0.000000 8.624581\nSr Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253091 0.253091 0.000000 Mg\n0.746909 0.253091 0.000000 Mg\n0.253091 0.746909 0.000000 Mg\n0.746909 0.746909 0.000000 Mg\n0.250297 0.250297 0.500000 Mg\n0.749703 0.250297 0.500000 Mg\n0.250297 0.749703 0.500000 Mg\n0.749703 0.749703 0.500000 Mg\n0.255019 0.000000 0.255048 Mg\n0.744981 0.000000 0.255048 Mg\n0.248452 0.500000 0.252147 Mg\n0.751548 0.500000 0.252147 Mg\n0.255019 0.000000 0.744952 Mg\n0.744981 0.000000 0.744952 Mg\n0.248452 0.500000 0.747853 Mg\n0.751548 0.500000 0.747853 Mg\n0.000000 0.255019 0.255048 Mg\n0.500000 0.248452 0.252147 Mg\n0.000000 0.744981 0.255048 Mg\n0.500000 0.751548 0.252147 Mg\n0.000000 0.255019 0.744952 Mg\n0.500000 0.248452 0.747853 Mg\n0.000000 0.744981 0.744952 Mg\n0.500000 0.751548 0.747853 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.270208 O\n0.500000 0.000000 0.255202 O\n0.000000 0.500000 0.255202 O\n0.500000 0.500000 0.262202 O\n0.000000 0.000000 0.729792 O\n0.500000 0.000000 0.744798 O\n0.000000 0.500000 0.744798 O\n0.500000 0.500000 0.737798 O\n0.249956 0.249956 0.249579 O\n0.750044 0.249956 0.249579 O\n0.249956 0.750044 0.249579 O\n0.750044 0.750044 0.249579 O\n0.249956 0.249956 0.750421 O\n0.750044 0.249956 0.750421 O\n0.249956 0.750044 0.750421 O\n0.750044 0.750044 0.750421 O\n0.269134 0.000000 0.000000 O\n0.730866 0.000000 0.000000 O\n0.240425 0.500000 0.000000 O\n0.759575 0.500000 0.000000 O\n0.253395 0.000000 0.500000 O\n0.746605 0.000000 0.500000 O\n0.249418 0.500000 0.500000 O\n0.750582 0.500000 0.500000 O\n0.000000 0.269134 0.000000 O\n0.500000 0.240425 0.000000 O\n0.000000 0.730866 0.000000 O\n0.500000 0.759575 0.000000 O\n0.000000 0.253395 0.500000 O\n0.500000 0.249418 0.500000 O\n0.000000 0.746605 0.500000 O\n0.500000 0.750582 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 3.6719552425263418,
"density_atomic": 0.09954819107117956,
"volume": 642.9047008422115,
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"formula_full": "Sr1 Mg30 Nb1 O32",
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"energy": -406.56420237,
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"spacegroup": 123
},
{
"id": "mp-1246501",
"created_at": "2022-09-04T14:39:43.528049Z",
"structure_string": "Mg2 Mn3 Co1 S8\n1.0\n6.227763 0.002917 3.591140\n2.081349 5.857242 3.586601\n0.003432 -0.003184 7.176393\nMg Mn Co S\n2 3 1 8\ndirect\n0.876347 0.876117 0.876294 Mg\n0.123687 0.123881 0.123685 Mg\n0.499956 0.500017 0.999991 Mn\n0.999987 0.500004 0.500013 Mn\n0.500025 0.999973 0.500039 Mn\n0.500010 0.500000 0.499988 Co\n0.738290 0.738642 0.738722 S\n0.271459 0.271016 0.706043 S\n0.271571 0.706021 0.270760 S\n0.706171 0.271278 0.270946 S\n0.728406 0.293966 0.729252 S\n0.293858 0.728684 0.729064 S\n0.261675 0.261403 0.261270 S\n0.728560 0.728993 0.293935 S\n",
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"volume": 261.70858086703925,
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{
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"created_at": "2022-09-04T14:39:43.536808Z",
"structure_string": "Li2 In2 Mo4 O16\n1.0\n5.852552 4.834435 0.000000\n-5.852552 4.834435 0.000000\n0.000000 0.156485 5.091045\nLi In Mo O\n2 2 4 16\ndirect\n0.584599 0.415401 0.250000 Li\n0.415401 0.584599 0.750000 Li\n0.908193 0.091807 0.750000 In\n0.091807 0.908193 0.250000 In\n0.572998 0.890936 0.249994 Mo\n0.109064 0.427002 0.250006 Mo\n0.427002 0.109064 0.750006 Mo\n0.890936 0.572998 0.749994 Mo\n0.435162 0.316694 0.593404 O\n0.683306 0.564838 0.906596 O\n0.444751 0.832051 0.956782 O\n0.167949 0.555249 0.543218 O\n0.564838 0.683306 0.406596 O\n0.316694 0.435162 0.093404 O\n0.942158 0.812736 0.610225 O\n0.187264 0.057842 0.889775 O\n0.057842 0.187264 0.389775 O\n0.812736 0.942158 0.110225 O\n0.947751 0.347490 0.932231 O\n0.652510 0.052249 0.567769 O\n0.052249 0.652510 0.067769 O\n0.347490 0.947751 0.432231 O\n0.832051 0.444751 0.456782 O\n0.555249 0.167949 0.043218 O\n",
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"formula_full": "Li2 In2 Mo4 O16",
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{
"id": "mp-1079050",
"created_at": "2022-09-04T14:39:43.538985Z",
"structure_string": "La2 As2 O6\n1.0\n5.378012 0.000000 0.000000\n0.000000 4.454677 0.000000\n0.000000 1.699004 6.050012\nLa As O\n2 2 6\ndirect\n0.750000 0.663020 0.700459 La\n0.250000 0.336980 0.299541 La\n0.750000 0.922210 0.144689 As\n0.250000 0.077790 0.855311 As\n0.750000 0.333161 0.118481 O\n0.250000 0.666839 0.881519 O\n0.501291 0.806260 0.343283 O\n0.001291 0.193740 0.656717 O\n0.498709 0.193740 0.656717 O\n0.998709 0.806260 0.343283 O\n",
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"formula_full": "La2 As2 O6",
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{
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