{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.076532 0.874888 0.436219 ] [ 0.923468 0.125112 0.436219 ] [ 0.874888 0.923468 0.563781 ] [ 0.125112 0.576532 0.686219 ] [ 0.374888 0.076532 0.686219 ] [ 0.576532 0.125112 0.813781 ] [ 0.423468 0.874888 0.813781 ] [ 0.576532 0.625112 0.436219 ] [ 0.923468 0.625112 0.813781 ] [ 0.625112 0.923468 0.686219 ] [ 0.125112 0.076532 0.563781 ] [ 0.423468 0.374888 0.436219 ] [ 0.874888 0.423468 0.686219 ] [ 0.076532 0.374888 0.813781 ] [ 0.374888 0.576532 0.563781 ] [ 0.625112 0.423468 0.563781 ] [ 0.576532 0.374888 0.936219 ] [ 0.423468 0.625112 0.936219 ] [ 0.374888 0.423468 0.063781 ] [ 0.625112 0.076532 0.186219 ] [ 0.874888 0.576532 0.186219 ] [ 0.076532 0.625112 0.313781 ] [ 0.923468 0.374888 0.313781 ] [ 0.076532 0.125112 0.936219 ] [ 0.423468 0.125112 0.313781 ] [ 0.125112 0.423468 0.186219 ] [ 0.625112 0.576532 0.063781 ] [ 0.923468 0.874888 0.936219 ] [ 0.374888 0.923468 0.186219 ] [ 0.576532 0.874888 0.313781 ] [ 0.874888 0.076532 0.063781 ] [ 0.125112 0.923468 0.063781 ] [ 0.75 0.833733 0.625 ] [ 0.25 0.666267 0.625 ] [ 0.5 0.5 0.630813 ] [ 0.547862 0.79321 0.74966 ] [ 0.20679 0.952138 0.49966 ] [ 0 0.5 0.619187 ] [ 0.452138 0.20679 0.74966 ] [ 0.952138 0.29321 0.74966 ] [ 0.166267 0.75 0.375 ] [ 0.5 0 0.380813 ] [ 0.952138 0.79321 0.50034 ] [ 0.452138 0.70679 0.50034 ] [ 0.75 0.333733 0.625 ] [ 0.5 0.5 0.869187 ] [ 0.666267 0.75 0.375 ] [ 0.79321 0.547862 0.75034 ] [ 0.5 0 0.619187 ] [ 0.70679 0.547862 0.49966 ] [ 0.20679 0.452138 0.75034 ] [ 0.047862 0.20679 0.50034 ] [ 0.70679 0.047862 0.75034 ] [ 0.833733 0.25 0.375 ] [ 0.25 0.166267 0.625 ] [ 0.29321 0.452138 0.49966 ] [ 0.047862 0.70679 0.74966 ] [ 0.79321 0.047862 0.49966 ] [ 0 0 0.869187 ] [ 0.547862 0.29321 0.50034 ] [ 0.29321 0.952138 0.75034 ] [ 0 0 0.630813 ] [ 0.333733 0.25 0.375 ] [ 0 0.5 0.380813 ] [ 0.25 0.333733 0.125 ] [ 0.75 0.166267 0.125 ] [ 0 0 0.130813 ] [ 0.047862 0.29321 0.24966 ] [ 0.70679 0.452138 0.99966 ] [ 0.5 0 0.119187 ] [ 0.952138 0.70679 0.24966 ] [ 0.452138 0.79321 0.24966 ] [ 0.666267 0.25 0.875 ] [ 0 0.5 0.880813 ] [ 0.452138 0.29321 0.00034 ] [ 0.952138 0.20679 0.00034 ] [ 0.25 0.833733 0.125 ] [ 0 0 0.369187 ] [ 0.166267 0.25 0.875 ] [ 0.29321 0.047862 0.25034 ] [ 0 0.5 0.119187 ] [ 0.20679 0.047862 0.99966 ] [ 0.70679 0.952138 0.25034 ] [ 0.547862 0.70679 0.00034 ] [ 0.20679 0.547862 0.25034 ] [ 0.333733 0.75 0.875 ] [ 0.75 0.666267 0.125 ] [ 0.79321 0.952138 0.99966 ] [ 0.547862 0.20679 0.24966 ] [ 0.29321 0.547862 0.99966 ] [ 0.5 0.5 0.369187 ] [ 0.047862 0.79321 0.00034 ] [ 0.79321 0.452138 0.25034 ] [ 0.5 0.5 0.130813 ] [ 0.833733 0.75 0.875 ] [ 0.5 0 0.880813 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.1657688391 "source-unit" "angstrom" } "c" { "source-value" 18.1415282889 "source-unit" "angstrom" } }