{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.755889 0.34781 ] [ 0.25 0.244111 0.65219 ] [ 0.75 0.255889 0.15219 ] [ 0.25 0.744111 0.84781 ] [ 0.25 0.080232 0.392867 ] [ 0.75 0.919768 0.607133 ] [ 0.25 0.580232 0.107133 ] [ 0.75 0.419768 0.892867 ] [ 0.75 0.430155 0.387575 ] [ 0.25 0.569845 0.612425 ] [ 0.75 0.930155 0.112425 ] [ 0.25 0.069845 0.887575 ] [ 0.25 0.080154 0.07536 ] [ 0.75 0.919846 0.92464 ] [ 0.25 0.580154 0.42464 ] [ 0.75 0.419846 0.57536 ] [ 0.25 0.977187 0.715996 ] [ 0.75 0.022813 0.284004 ] [ 0.25 0.477187 0.784004 ] [ 0.75 0.522813 0.215996 ] [ 0.25 0.376867 0.024394 ] [ 0.75 0.623133 0.975606 ] [ 0.25 0.876867 0.475606 ] [ 0.75 0.123133 0.524394 ] [ 0.75 0.20723 0.828487 ] [ 0.25 0.79277 0.171513 ] [ 0.75 0.70723 0.671513 ] [ 0.25 0.29277 0.328487 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "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" 3.16290884 "source-unit" "angstrom" } "b" { "source-value" 9.53553997 "source-unit" "angstrom" } "c" { "source-value" 11.18674332 "source-unit" "angstrom" } }