{ "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" [ [ 0.973755 0.06909 0.25 ] [ 0.473755 0.43091 0.75 ] [ 0.526245 0.56909 0.25 ] [ 0.026245 0.93091 0.75 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.685478 0.308947 0.426516 ] [ 0.185478 0.191053 0.573484 ] [ 0.814522 0.808947 0.073484 ] [ 0.314522 0.691053 0.926516 ] [ 0.314522 0.691053 0.573484 ] [ 0.814522 0.808947 0.426516 ] [ 0.185478 0.191053 0.926516 ] [ 0.685478 0.308947 0.073484 ] [ 0.141632 0.436237 0.25 ] [ 0.641632 0.063763 0.75 ] [ 0.358368 0.936237 0.25 ] [ 0.858368 0.563763 0.75 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Cr" "Cr" "Cr" "Cr" "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" 5.09373327 "source-unit" "angstrom" } "b" { "source-value" 5.41385444 "source-unit" "angstrom" } "c" { "source-value" 7.56056694 "source-unit" "angstrom" } }