{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.627511 0.75 ] [ 0 0.372489 0.25 ] [ 0.5 0.127511 0.75 ] [ 0.5 0.872489 0.25 ] [ 0.25 0.25 0 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0 ] [ 0.25 0.75 0.5 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.952521 0.75 ] [ 0.156562 0.124471 0.099583 ] [ 0.843438 0.124471 0.400417 ] [ 0.156562 0.875529 0.599583 ] [ 0.843438 0.875529 0.900417 ] [ 0 0.047479 0.25 ] [ 0.5 0.452521 0.75 ] [ 0.656562 0.624471 0.099583 ] [ 0.343438 0.624471 0.400417 ] [ 0.656562 0.375529 0.599583 ] [ 0.343438 0.375529 0.900417 ] [ 0.5 0.547479 0.25 ] [ 0.800774 0.118157 0.770934 ] [ 0 0.669293 0.25 ] [ 0.800774 0.881843 0.270934 ] [ 0 0.330707 0.75 ] [ 0.199226 0.118157 0.729066 ] [ 0.199226 0.881843 0.229066 ] [ 0.300774 0.618157 0.770934 ] [ 0.5 0.169293 0.25 ] [ 0.300774 0.381843 0.270934 ] [ 0.5 0.830707 0.75 ] [ 0.699226 0.618157 0.729066 ] [ 0.699226 0.381843 0.229066 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Mn" "Mn" "Mn" "Mn" "Mo" "Mo" "Mo" "Mo" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.43763739 "source-unit" "angstrom" } "b" { "source-value" 10.7693123 "source-unit" "angstrom" } "c" { "source-value" 7.48134799 "source-unit" "angstrom" } "beta" { "source-value" 132.35755517 "source-unit" "degree" } }