{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2mm" } "basis-atom-coordinates" { "source-value" [ [ 0.011198 0 0.15631 ] [ 0.011198 0 0.84369 ] [ 0.999801 0 0.5 ] [ 0.504075 0 0.331386 ] [ 0.477289 0 0 ] [ 0.504075 0 0.668614 ] [ 0.511198 0.5 0.15631 ] [ 0.511198 0.5 0.84369 ] [ 0.499801 0.5 0.5 ] [ 0.004075 0.5 0.331386 ] [ 0.977289 0.5 0 ] [ 0.004075 0.5 0.668614 ] [ 0.201631 0 0 ] [ 0.701631 0.5 0 ] [ 0.19685 0 0.667335 ] [ 0.19685 0 0.332665 ] [ 0.995858 0.306283 0.162838 ] [ 0.995858 0.306283 0.837162 ] [ 0.003388 0.305405 0.5 ] [ 0.995858 0.693717 0.162838 ] [ 0.995858 0.693717 0.837162 ] [ 0.003388 0.694595 0.5 ] [ 0.782511 0 0 ] [ 0.812157 0 0.67477 ] [ 0.812157 0 0.32523 ] [ 0.69685 0.5 0.667335 ] [ 0.69685 0.5 0.332665 ] [ 0.495858 0.806283 0.162838 ] [ 0.495858 0.806283 0.837162 ] [ 0.503388 0.805405 0.5 ] [ 0.495858 0.193717 0.162838 ] [ 0.495858 0.193717 0.837162 ] [ 0.503388 0.194595 0.5 ] [ 0.282511 0.5 0 ] [ 0.312157 0.5 0.67477 ] [ 0.312157 0.5 0.32523 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 6.85924239 "source-unit" "angstrom" } "b" { "source-value" 7.02948389 "source-unit" "angstrom" } "c" { "source-value" 9.97718613 "source-unit" "angstrom" } }