{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.828989 0.421011 0.375 ] [ 0.328989 0.078989 0.125 ] [ 0.671011 0.421011 0.125 ] [ 0.671011 0.578989 0.875 ] [ 0.671011 0.078989 0.125 ] [ 0.171011 0.421011 0.375 ] [ 0.828989 0.078989 0.375 ] [ 0.828989 0.921011 0.625 ] [ 0 0.013043 0.843105 ] [ 0.5 0.986957 0.343105 ] [ 0.763043 0.25 0.906895 ] [ 0.763043 0.75 0.093105 ] [ 0.736957 0.25 0.593105 ] [ 0 0.513043 0.156895 ] [ 0.5 0.486957 0.656895 ] [ 0.736957 0.75 0.406895 ] [ 0.328989 0.921011 0.875 ] [ 0.828989 0.578989 0.625 ] [ 0.171011 0.921011 0.625 ] [ 0.171011 0.078989 0.375 ] [ 0.171011 0.578989 0.625 ] [ 0.671011 0.921011 0.875 ] [ 0.328989 0.578989 0.875 ] [ 0.328989 0.421011 0.125 ] [ 0.5 0.513043 0.343105 ] [ 0 0.486957 0.843105 ] [ 0.263043 0.75 0.406895 ] [ 0.263043 0.25 0.593105 ] [ 0.236957 0.75 0.093105 ] [ 0.5 0.013043 0.656895 ] [ 0 0.986957 0.156895 ] [ 0.236957 0.25 0.906895 ] [ 0 0.126544 0.597809 ] [ 0 0.373456 0.597809 ] [ 0.876544 0.25 0.152191 ] [ 0.376544 0.25 0.347809 ] [ 0.623456 0.25 0.347809 ] [ 0.5 0.126544 0.902191 ] [ 0.5 0.373456 0.902191 ] [ 0.123456 0.25 0.152191 ] [ 0.5 0.626544 0.097809 ] [ 0.5 0.873456 0.097809 ] [ 0.376544 0.75 0.652191 ] [ 0.876544 0.75 0.847809 ] [ 0.123456 0.75 0.847809 ] [ 0 0.626544 0.402191 ] [ 0 0.873456 0.402191 ] [ 0.623456 0.75 0.652191 ] [ 0.75 0.600916 0.25 ] [ 0.149084 0 0 ] [ 0.850916 0.5 0 ] [ 0.75 0.399084 0.75 ] [ 0.75 0.899084 0.25 ] [ 0.850916 0 0 ] [ 0.649084 0 0.5 ] [ 0.25 0.600916 0.25 ] [ 0 0.75 0.125 ] [ 0.5 0.75 0.375 ] [ 0 0.25 0.375 ] [ 0.5 0.25 0.125 ] [ 0.25 0.100916 0.75 ] [ 0.649084 0.5 0.5 ] [ 0.350916 0 0.5 ] [ 0.25 0.899084 0.25 ] [ 0.25 0.399084 0.75 ] [ 0.350916 0.5 0.5 ] [ 0.149084 0.5 0 ] [ 0.75 0.100916 0.75 ] [ 0.5 0.25 0.625 ] [ 0 0.25 0.875 ] [ 0.5 0.75 0.875 ] [ 0 0.75 0.625 ] [ 0 0.02558 0.674771 ] [ 0.5 0.97442 0.174771 ] [ 0.77558 0.25 0.075229 ] [ 0.77558 0.75 0.924771 ] [ 0.72442 0.25 0.424771 ] [ 0 0.52558 0.325229 ] [ 0.5 0.47442 0.825229 ] [ 0.72442 0.75 0.575229 ] [ 0 0.25 0.644876 ] [ 0.5 0.25 0.394876 ] [ 0.5 0.25 0.855124 ] [ 0 0.25 0.105124 ] [ 0.617343 0.390022 0.955991 ] [ 0.382657 0.109978 0.955991 ] [ 0.640022 0.367343 0.294009 ] [ 0.640022 0.632657 0.705991 ] [ 0.859978 0.367343 0.205991 ] [ 0.882657 0.390022 0.544009 ] [ 0.617343 0.609978 0.044009 ] [ 0.359978 0.132657 0.294009 ] [ 0.882657 0.109978 0.544009 ] [ 0.117343 0.390022 0.544009 ] [ 0.859978 0.132657 0.205991 ] [ 0.859978 0.867343 0.794009 ] [ 0.640022 0.132657 0.294009 ] [ 0.617343 0.109978 0.955991 ] [ 0.882657 0.890022 0.455991 ] [ 0.140022 0.367343 0.205991 ] [ 0.5 0.52558 0.174771 ] [ 0 0.47442 0.674771 ] [ 0.27558 0.75 0.575229 ] [ 0.27558 0.25 0.424771 ] [ 0.22442 0.75 0.924771 ] [ 0.5 0.02558 0.825229 ] [ 0 0.97442 0.325229 ] [ 0.22442 0.25 0.075229 ] [ 0.5 0.75 0.144876 ] [ 0 0.75 0.894876 ] [ 0 0.75 0.355124 ] [ 0.5 0.75 0.605124 ] [ 0.117343 0.890022 0.455991 ] [ 0.882657 0.609978 0.455991 ] [ 0.140022 0.867343 0.794009 ] [ 0.140022 0.132657 0.205991 ] [ 0.359978 0.867343 0.705991 ] [ 0.382657 0.890022 0.044009 ] [ 0.117343 0.109978 0.544009 ] [ 0.859978 0.632657 0.794009 ] [ 0.382657 0.609978 0.044009 ] [ 0.617343 0.890022 0.044009 ] [ 0.359978 0.632657 0.705991 ] [ 0.359978 0.367343 0.294009 ] [ 0.140022 0.632657 0.794009 ] [ 0.117343 0.609978 0.455991 ] [ 0.382657 0.390022 0.955991 ] [ 0.640022 0.867343 0.705991 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.2071947668 "source-unit" "angstrom" } "c" { "source-value" 14.4699640419 "source-unit" "angstrom" } }