{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.652708 0.774133 0.312362 ] [ 0.74017 0.008454 0.434882 ] [ 0.24017 0.491546 0.565118 ] [ 0.847292 0.225867 0.812362 ] [ 0.347292 0.225867 0.687638 ] [ 0.25983 0.508454 0.065118 ] [ 0.25983 0.991546 0.565118 ] [ 0.347292 0.274133 0.187638 ] [ 0.152708 0.725867 0.687638 ] [ 0.152708 0.774133 0.187638 ] [ 0.74017 0.491546 0.934882 ] [ 0.652708 0.725867 0.812362 ] [ 0.24017 0.008454 0.065118 ] [ 0.75983 0.508454 0.434882 ] [ 0.75983 0.991546 0.934882 ] [ 0.847292 0.274133 0.312362 ] [ 0.273648 0.983457 0.812002 ] [ 0.683718 0.729995 0.562676 ] [ 0.683718 0.770005 0.062676 ] [ 0.183718 0.770005 0.437324 ] [ 0.816282 0.270005 0.062676 ] [ 0.316282 0.270005 0.437324 ] [ 0.816282 0.229995 0.562676 ] [ 0.726352 0.016543 0.187998 ] [ 0.183718 0.729995 0.937324 ] [ 0.226352 0.483457 0.812002 ] [ 0.726352 0.483457 0.687998 ] [ 0.316282 0.229995 0.937324 ] [ 0.226352 0.016543 0.312002 ] [ 0.273648 0.516543 0.312002 ] [ 0.773648 0.983457 0.687998 ] [ 0.773648 0.516543 0.187998 ] [ 0.303768 0.927104 0.409268 ] [ 0.595952 0.02293 0.784537 ] [ 0.350976 0.776229 0.035838 ] [ 0.775208 0.180228 0.161951 ] [ 0.904048 0.52293 0.784537 ] [ 0.724792 0.680228 0.161951 ] [ 0.224792 0.819772 0.838049 ] [ 0.404048 0.97707 0.215463 ] [ 0.595952 0.47707 0.284537 ] [ 0.149024 0.223771 0.535838 ] [ 0.196232 0.427104 0.409268 ] [ 0.095952 0.47707 0.215463 ] [ 0.275208 0.319772 0.838049 ] [ 0.803768 0.927104 0.090732 ] [ 0.149024 0.276229 0.035838 ] [ 0.850976 0.723771 0.964162 ] [ 0.649024 0.223771 0.964162 ] [ 0.696232 0.427104 0.090732 ] [ 0.095952 0.02293 0.715463 ] [ 0.196232 0.072896 0.909268 ] [ 0.224792 0.680228 0.338049 ] [ 0.350976 0.723771 0.535838 ] [ 0.404048 0.52293 0.715463 ] [ 0.649024 0.276229 0.464162 ] [ 0.275208 0.180228 0.338049 ] [ 0.724792 0.819772 0.661951 ] [ 0.904048 0.97707 0.284537 ] [ 0.803768 0.572896 0.590732 ] [ 0.850976 0.776229 0.464162 ] [ 0.775208 0.319772 0.661951 ] [ 0.303768 0.572896 0.909268 ] [ 0.696232 0.072896 0.590732 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.16070571 "source-unit" "angstrom" } "b" { "source-value" 10.27655252 "source-unit" "angstrom" } "c" { "source-value" 14.88487138 "source-unit" "angstrom" } }