{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.803851 0.097282 0.25 ] [ 0.196149 0.097282 0.25 ] [ 0.196149 0.902718 0.75 ] [ 0.803851 0.902718 0.75 ] [ 0.303851 0.597282 0.25 ] [ 0.696149 0.597282 0.25 ] [ 0.696149 0.402718 0.75 ] [ 0.303851 0.402718 0.75 ] [ 0 0.596271 0.75 ] [ 0 0.403729 0.25 ] [ 0.5 0.096271 0.75 ] [ 0.5 0.903729 0.25 ] [ 0 0.802153 0.25 ] [ 0 0.197847 0.75 ] [ 0.5 0.302153 0.25 ] [ 0.5 0.697847 0.75 ] [ 0.327686 0 0 ] [ 0 0.124046 0.507723 ] [ 0.16162 0.731582 0.25 ] [ 0.83838 0.268418 0.75 ] [ 0.327686 0 0.5 ] [ 0.83838 0.731582 0.25 ] [ 0.672314 0 0 ] [ 0.672314 0 0.5 ] [ 0 0.875954 0.007723 ] [ 0.16162 0.268418 0.75 ] [ 0 0.124046 0.992277 ] [ 0 0.875954 0.492277 ] [ 0.827686 0.5 0 ] [ 0.5 0.624046 0.507723 ] [ 0.66162 0.231582 0.25 ] [ 0.33838 0.768418 0.75 ] [ 0.827686 0.5 0.5 ] [ 0.33838 0.231582 0.25 ] [ 0.172314 0.5 0 ] [ 0.172314 0.5 0.5 ] [ 0.5 0.375954 0.007723 ] [ 0.66162 0.768418 0.75 ] [ 0.5 0.624046 0.992277 ] [ 0.5 0.375954 0.492277 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Bi" "Bi" "Bi" "Bi" "P" "P" "P" "P" "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" 7.90117181517 "source-unit" "angstrom" } "b" { "source-value" 12.1043767062 "source-unit" "angstrom" } "c" { "source-value" 5.33654679 "source-unit" "angstrom" } }