{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.79645 0.75 ] [ 0 0.20355 0.25 ] [ 0.5 0.29645 0.75 ] [ 0.5 0.70355 0.25 ] [ 0 0.861739 0.444142 ] [ 0 0.861739 0.055858 ] [ 0 0.138261 0.944142 ] [ 0 0.138261 0.555858 ] [ 0.5 0.361739 0.444142 ] [ 0.5 0.361739 0.055858 ] [ 0.5 0.638261 0.944142 ] [ 0.5 0.638261 0.555858 ] [ 0 0.952161 0.884919 ] [ 0 0.952161 0.615081 ] [ 0.5 0.187506 0.554295 ] [ 0.5 0.187506 0.945705 ] [ 0 0.219397 0.75 ] [ 0 0.047839 0.384919 ] [ 0.5 0.812494 0.445705 ] [ 0 0.780603 0.25 ] [ 0 0.047839 0.115081 ] [ 0.5 0.812494 0.054295 ] [ 0.5 0.452161 0.884919 ] [ 0.5 0.452161 0.615081 ] [ 0 0.687506 0.554295 ] [ 0 0.687506 0.945705 ] [ 0.5 0.719397 0.75 ] [ 0.5 0.547839 0.384919 ] [ 0 0.312494 0.445705 ] [ 0.5 0.280603 0.25 ] [ 0.5 0.547839 0.115081 ] [ 0 0.312494 0.054295 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 3.99129002 "source-unit" "angstrom" } "b" { "source-value" 9.7643889 "source-unit" "angstrom" } "c" { "source-value" 9.89138975 "source-unit" "angstrom" } }