{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.168381 0.622294 ] [ 0.75 0.831619 0.377706 ] [ 0.75 0.668381 0.877706 ] [ 0.25 0.331619 0.122294 ] [ 0.25 0.619893 0.641644 ] [ 0.75 0.380107 0.358356 ] [ 0.75 0.119893 0.858356 ] [ 0.25 0.880107 0.141644 ] [ 0.75 0.102422 0.173777 ] [ 0.25 0.602422 0.326223 ] [ 0.75 0.397578 0.673777 ] [ 0.25 0.897578 0.826223 ] [ 0.494123 0.603995 0.227632 ] [ 0.994123 0.396005 0.772368 ] [ 0.505877 0.103995 0.272368 ] [ 0.005877 0.896005 0.727632 ] [ 0.25 0.069734 0.921039 ] [ 0.25 0.430266 0.421039 ] [ 0.75 0.930266 0.078961 ] [ 0.75 0.569734 0.578961 ] [ 0.25 0.777996 0.415898 ] [ 0.75 0.222004 0.584102 ] [ 0.75 0.277996 0.084102 ] [ 0.25 0.722004 0.915898 ] [ 0.994123 0.103995 0.272368 ] [ 0.494123 0.896005 0.727632 ] [ 0.005877 0.603995 0.227632 ] [ 0.505877 0.396005 0.772368 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ba" "Ba" "Ba" "Ba" "P" "P" "P" "P" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.78621792 "source-unit" "angstrom" } "b" { "source-value" 9.89302478 "source-unit" "angstrom" } "c" { "source-value" 12.26911445 "source-unit" "angstrom" } }