{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0 ] [ 0.514993 0.25 0.237133 ] [ 0.014993 0.75 0.262867 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.985007 0.25 0.737133 ] [ 0.485007 0.75 0.762867 ] [ 0.150533 0.75 0.076266 ] [ 0.650533 0.25 0.423734 ] [ 0.349467 0.75 0.576266 ] [ 0.849467 0.25 0.923734 ] [ 0.245708 0.25 0.089656 ] [ 0.77419 0.012591 0.159921 ] [ 0.77419 0.487409 0.159921 ] [ 0.27419 0.512591 0.340079 ] [ 0.27419 0.987409 0.340079 ] [ 0.745708 0.75 0.410344 ] [ 0.254292 0.25 0.589656 ] [ 0.72581 0.012591 0.659921 ] [ 0.72581 0.487409 0.659921 ] [ 0.22581 0.512591 0.840079 ] [ 0.22581 0.987409 0.840079 ] [ 0.754292 0.75 0.910344 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.04456371 "source-unit" "angstrom" } "b" { "source-value" 6.19543595 "source-unit" "angstrom" } "c" { "source-value" 10.51617566 "source-unit" "angstrom" } }