{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.257796 0.338155 ] [ 0.75 0.742204 0.661845 ] [ 0.25 0.757796 0.161845 ] [ 0.75 0.242204 0.838155 ] [ 0.25 0.421417 0.601611 ] [ 0.75 0.578583 0.398389 ] [ 0.25 0.921417 0.898389 ] [ 0.75 0.078583 0.101611 ] [ 0.25 0.432731 0.108589 ] [ 0.75 0.567269 0.891411 ] [ 0.25 0.932731 0.391411 ] [ 0.75 0.067269 0.608589 ] [ 0.75 0.29281 0.163819 ] [ 0.25 0.70719 0.836181 ] [ 0.75 0.79281 0.336181 ] [ 0.25 0.20719 0.663819 ] [ 0.75 0.375647 0.476788 ] [ 0.25 0.624353 0.523212 ] [ 0.75 0.875647 0.023212 ] [ 0.25 0.124353 0.976788 ] [ 0.25 0.41885 0.923036 ] [ 0.75 0.58115 0.076964 ] [ 0.25 0.91885 0.576964 ] [ 0.75 0.08115 0.423036 ] [ 0.25 0.022269 0.21679 ] [ 0.75 0.977731 0.78321 ] [ 0.25 0.522269 0.28321 ] [ 0.75 0.477731 0.71679 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "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" 4.06147963 "source-unit" "angstrom" } "b" { "source-value" 12.33171943 "source-unit" "angstrom" } "c" { "source-value" 14.60256593 "source-unit" "angstrom" } }