{ "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 0 ] [ 0 0 0.5 ] [ 0 0.160518 0.75 ] [ 0 0.839482 0.25 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.660518 0.75 ] [ 0.5 0.339482 0.25 ] [ 0.169376 0.881056 0.75 ] [ 0.213731 0.814015 0.855297 ] [ 0.213731 0.814015 0.644703 ] [ 0.32918 0.860615 0.75 ] [ 0.416224 0.908454 0.25 ] [ 0 0.078066 0.25 ] [ 0 0.126764 0.030947 ] [ 0 0.126764 0.469053 ] [ 0.5 0.966369 0.146582 ] [ 0.5 0.966369 0.353418 ] [ 0.583776 0.908454 0.25 ] [ 0.169376 0.118944 0.25 ] [ 0.67082 0.860615 0.75 ] [ 0.213731 0.185985 0.144703 ] [ 0.213731 0.185985 0.355297 ] [ 0.786269 0.814015 0.855297 ] [ 0.786269 0.814015 0.644703 ] [ 0.32918 0.139385 0.25 ] [ 0.830624 0.881056 0.75 ] [ 0.416224 0.091546 0.75 ] [ 0.5 0.033631 0.853418 ] [ 0.5 0.033631 0.646582 ] [ 0 0.873236 0.969053 ] [ 0 0.921934 0.75 ] [ 0 0.873236 0.530947 ] [ 0.583776 0.091546 0.75 ] [ 0.67082 0.139385 0.25 ] [ 0.786269 0.185985 0.144703 ] [ 0.786269 0.185985 0.355297 ] [ 0.830624 0.118944 0.25 ] [ 0.669376 0.381056 0.75 ] [ 0.713731 0.314015 0.855297 ] [ 0.713731 0.314015 0.644703 ] [ 0.82918 0.360615 0.75 ] [ 0.916224 0.408454 0.25 ] [ 0.5 0.578066 0.25 ] [ 0.5 0.626764 0.030947 ] [ 0.5 0.626764 0.469053 ] [ 0 0.466369 0.146582 ] [ 0 0.466369 0.353418 ] [ 0.083776 0.408454 0.25 ] [ 0.669376 0.618944 0.25 ] [ 0.17082 0.360615 0.75 ] [ 0.713731 0.685985 0.144703 ] [ 0.713731 0.685985 0.355297 ] [ 0.286269 0.314015 0.855297 ] [ 0.286269 0.314015 0.644703 ] [ 0.82918 0.639385 0.25 ] [ 0.330624 0.381056 0.75 ] [ 0.916224 0.591546 0.75 ] [ 0 0.533631 0.853418 ] [ 0 0.533631 0.646582 ] [ 0.5 0.373236 0.969053 ] [ 0.5 0.421934 0.75 ] [ 0.5 0.373236 0.530947 ] [ 0.083776 0.591546 0.75 ] [ 0.17082 0.639385 0.25 ] [ 0.286269 0.685985 0.144703 ] [ 0.286269 0.685985 0.355297 ] [ 0.330624 0.618944 0.25 ] [ 0.230706 0.841661 0.75 ] [ 0 0.028742 0.25 ] [ 0 0.096301 0.571126 ] [ 0 0.096301 0.928874 ] [ 0.5 0.936462 0.25 ] [ 0.230706 0.158339 0.25 ] [ 0.769294 0.841661 0.75 ] [ 0 0.903699 0.071126 ] [ 0.5 0.063538 0.75 ] [ 0 0.903699 0.428874 ] [ 0 0.971258 0.75 ] [ 0.769294 0.158339 0.25 ] [ 0.730706 0.341661 0.75 ] [ 0.5 0.528742 0.25 ] [ 0.5 0.596301 0.571126 ] [ 0.5 0.596301 0.928874 ] [ 0 0.436462 0.25 ] [ 0.730706 0.658339 0.25 ] [ 0.269294 0.341661 0.75 ] [ 0.5 0.403699 0.071126 ] [ 0 0.563538 0.75 ] [ 0.5 0.403699 0.428874 ] [ 0.5 0.471258 0.75 ] [ 0.269294 0.658339 0.25 ] [ 0.238553 0.826216 0.25 ] [ 0.5 0.906956 0.75 ] [ 0 0.245119 0.523267 ] [ 0 0.245119 0.976733 ] [ 0.238401 0 0 ] [ 0.238401 0 0.5 ] [ 0.238553 0.173784 0.75 ] [ 0.761447 0.826216 0.25 ] [ 0.5 0.093044 0.25 ] [ 0 0.754881 0.023267 ] [ 0 0.754881 0.476733 ] [ 0.761447 0.173784 0.75 ] [ 0.761599 0 0 ] [ 0.761599 0 0.5 ] [ 0.738553 0.326216 0.25 ] [ 0 0.406956 0.75 ] [ 0.5 0.745119 0.523267 ] [ 0.5 0.745119 0.976733 ] [ 0.738401 0.5 0 ] [ 0.738401 0.5 0.5 ] [ 0.738553 0.673784 0.75 ] [ 0.261447 0.326216 0.25 ] [ 0 0.593044 0.25 ] [ 0.5 0.254881 0.023267 ] [ 0.5 0.254881 0.476733 ] [ 0.261447 0.673784 0.75 ] [ 0.261599 0.5 0 ] [ 0.261599 0.5 0.5 ] ] } "species" { "source-value" [ "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.18724389 "source-unit" "angstrom" } "b" { "source-value" 20.82085346 "source-unit" "angstrom" } "c" { "source-value" 7.93989615 "source-unit" "angstrom" } }