{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.060768 0.849377 ] [ 0 0.939232 0.349377 ] [ 0.5 0.103002 0.496951 ] [ 0.5 0.896998 0.996951 ] [ 0.5 0.560768 0.849377 ] [ 0.5 0.439232 0.349377 ] [ 0 0.603002 0.496951 ] [ 0 0.396998 0.996951 ] [ 0 0.795984 0.769428 ] [ 0 0.204016 0.269428 ] [ 0.5 0.295984 0.769428 ] [ 0.5 0.704016 0.269428 ] [ 0.5 0.189339 0.055365 ] [ 0.5 0.810661 0.555365 ] [ 0 0.689339 0.055365 ] [ 0 0.310661 0.555365 ] [ 0.262661 0.144266 0.160352 ] [ 0.737339 0.855734 0.660352 ] [ 0.5 0.134014 0.855204 ] [ 0.5 0.865986 0.355204 ] [ 0.737339 0.144266 0.160352 ] [ 0.262661 0.855734 0.660352 ] [ 0 0.167632 0.523871 ] [ 0 0.832368 0.023871 ] [ 0.762661 0.644266 0.160352 ] [ 0.237339 0.355734 0.660352 ] [ 0 0.634014 0.855204 ] [ 0 0.365986 0.355204 ] [ 0.237339 0.644266 0.160352 ] [ 0.762661 0.355734 0.660352 ] [ 0.5 0.667632 0.523871 ] [ 0.5 0.332368 0.023871 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Li" "Li" "Li" "Li" "As" "As" "As" "As" "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" 5.91096507 "source-unit" "angstrom" } "b" { "source-value" 12.02084226 "source-unit" "angstrom" } "c" { "source-value" 8.00859434 "source-unit" "angstrom" } }