{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnnm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.682494 ] [ 0 0 0.182494 ] [ 0.5 0.5 0.317506 ] [ 0 0 0.817506 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.295439 0.711932 0.5 ] [ 0.234773 0.635392 0.86207 ] [ 0.765227 0.364608 0.86207 ] [ 0.734773 0.864608 0.36207 ] [ 0.204561 0.211932 0 ] [ 0.234773 0.635392 0.13793 ] [ 0.704561 0.288068 0.5 ] [ 0.265227 0.135392 0.36207 ] [ 0.795439 0.788068 0 ] [ 0.734773 0.864608 0.63793 ] [ 0.765227 0.364608 0.13793 ] [ 0.265227 0.135392 0.63793 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ni" "Ni" "W" "W" "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" 5.25245046433 "source-unit" "angstrom" } "b" { "source-value" 5.58697648 "source-unit" "angstrom" } "c" { "source-value" 9.80396054662 "source-unit" "angstrom" } }