{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.553926 0.825733 0.75 ] [ 0.946074 0.325733 0.75 ] [ 0.053926 0.674267 0.25 ] [ 0.446074 0.174267 0.25 ] [ 0.066442 0.667616 0.908354 ] [ 0.566442 0.832384 0.408354 ] [ 0.933558 0.332384 0.408354 ] [ 0.433558 0.167616 0.591646 ] [ 0.566442 0.832384 0.091646 ] [ 0.066442 0.667616 0.591646 ] [ 0.433558 0.167616 0.908354 ] [ 0.933558 0.332384 0.091646 ] [ 0.484963 0.476206 0.879911 ] [ 0.515037 0.523794 0.120089 ] [ 0.015037 0.976206 0.879911 ] [ 0.515037 0.523794 0.379911 ] [ 0.484963 0.476206 0.620089 ] [ 0.015037 0.976206 0.620089 ] [ 0.984963 0.023794 0.120089 ] [ 0.984963 0.023794 0.379911 ] [ 0.770096 0.107484 0.378711 ] [ 0.229904 0.892516 0.621289 ] [ 0.270096 0.392516 0.621289 ] [ 0.804157 0.89817 0.889238 ] [ 0.035934 0.372617 0.25 ] [ 0.229904 0.892516 0.878711 ] [ 0.695843 0.39817 0.610762 ] [ 0.729904 0.607484 0.121289 ] [ 0.037038 0.128552 0.624573 ] [ 0.962962 0.871448 0.124573 ] [ 0.537038 0.371448 0.124573 ] [ 0.462962 0.628552 0.875427 ] [ 0.195843 0.10183 0.110762 ] [ 0.695843 0.39817 0.889238 ] [ 0.462962 0.628552 0.624573 ] [ 0.535934 0.127383 0.75 ] [ 0.195843 0.10183 0.389238 ] [ 0.304157 0.60183 0.389238 ] [ 0.729904 0.607484 0.378711 ] [ 0.464066 0.872617 0.25 ] [ 0.964066 0.627383 0.75 ] [ 0.770096 0.107484 0.121289 ] [ 0.537038 0.371448 0.375427 ] [ 0.304157 0.60183 0.110762 ] [ 0.804157 0.89817 0.610762 ] [ 0.962962 0.871448 0.375427 ] [ 0.270096 0.392516 0.878711 ] [ 0.037038 0.128552 0.875427 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "B" "B" "B" "B" "B" "B" "B" "B" "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" 5.5628702 "source-unit" "angstrom" } "b" { "source-value" 8.98368869 "source-unit" "angstrom" } "c" { "source-value" 12.76516991 "source-unit" "angstrom" } }