{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.470109 0.25 0.25 ] [ 0.029891 0.25 0.25 ] [ 0.279891 0.5 0 ] [ 0.720109 0.5 0 ] [ 0.470109 0.75 0.75 ] [ 0.029891 0.75 0.75 ] [ 0.279891 0 0.5 ] [ 0.720109 0 0.5 ] [ 0.970109 0.75 0.25 ] [ 0.529891 0.75 0.25 ] [ 0.779891 0 0 ] [ 0.220109 0 0 ] [ 0.970109 0.25 0.75 ] [ 0.529891 0.25 0.75 ] [ 0.779891 0.5 0.5 ] [ 0.220109 0.5 0.5 ] [ 0.25 0.529229 0.25 ] [ 0.25 0.970771 0.25 ] [ 0.5 0.220771 0 ] [ 0.5 0.779229 0 ] [ 0.25 0.029229 0.75 ] [ 0.25 0.470771 0.75 ] [ 0.5 0.720771 0.5 ] [ 0.5 0.279229 0.5 ] [ 0.75 0.029229 0.25 ] [ 0.75 0.470771 0.25 ] [ 0 0.720771 0 ] [ 0 0.279229 0 ] [ 0.75 0.529229 0.75 ] [ 0.75 0.970771 0.75 ] [ 0 0.220771 0.5 ] [ 0 0.779229 0.5 ] [ 0.5 0.5 0.365144 ] [ 0 0.5 0.134856 ] [ 0.25 0.25 0.884856 ] [ 0.75 0.25 0.115144 ] [ 0.5 0 0.865144 ] [ 0 0 0.634856 ] [ 0.25 0.75 0.384856 ] [ 0.75 0.75 0.615144 ] [ 0 0 0.365144 ] [ 0.5 0 0.134856 ] [ 0.75 0.75 0.884856 ] [ 0.25 0.75 0.115144 ] [ 0 0.5 0.865144 ] [ 0.5 0.5 0.634856 ] [ 0.75 0.25 0.384856 ] [ 0.25 0.25 0.615144 ] [ 0.297324 0.441924 0.171854 ] [ 0.297324 0.058076 0.328146 ] [ 0.202676 0.441924 0.328146 ] [ 0.202676 0.058076 0.171854 ] [ 0.452676 0.308076 0.078146 ] [ 0.452676 0.691924 0.921854 ] [ 0.547324 0.308076 0.921854 ] [ 0.547324 0.691924 0.078146 ] [ 0.091123 0.555201 0.195903 ] [ 0.591123 0.444799 0.304097 ] [ 0.408877 0.555201 0.304097 ] [ 0.908877 0.444799 0.195903 ] [ 0.060224 0.413806 0.081895 ] [ 0.560224 0.086194 0.918105 ] [ 0.939776 0.413806 0.918105 ] [ 0.439776 0.086194 0.081895 ] [ 0.689776 0.336194 0.168105 ] [ 0.189776 0.663806 0.331895 ] [ 0.810224 0.336194 0.331895 ] [ 0.310224 0.663806 0.168105 ] [ 0.841123 0.305201 0.054097 ] [ 0.341123 0.194799 0.945903 ] [ 0.158877 0.305201 0.945903 ] [ 0.658877 0.194799 0.054097 ] [ 0.297324 0.941924 0.671854 ] [ 0.297324 0.558076 0.828146 ] [ 0.202676 0.941924 0.828146 ] [ 0.202676 0.558076 0.671854 ] [ 0.452676 0.808076 0.578146 ] [ 0.452676 0.191924 0.421854 ] [ 0.547324 0.808076 0.421854 ] [ 0.547324 0.191924 0.578146 ] [ 0.091123 0.055201 0.695903 ] [ 0.591123 0.944799 0.804097 ] [ 0.408877 0.055201 0.804097 ] [ 0.908877 0.944799 0.695903 ] [ 0.060224 0.913806 0.581895 ] [ 0.560224 0.586194 0.418105 ] [ 0.939776 0.913806 0.418105 ] [ 0.439776 0.586194 0.581895 ] [ 0.689776 0.836194 0.668105 ] [ 0.189776 0.163806 0.831895 ] [ 0.810224 0.836194 0.831895 ] [ 0.310224 0.163806 0.668105 ] [ 0.841123 0.805201 0.554097 ] [ 0.341123 0.694799 0.445903 ] [ 0.158877 0.805201 0.445903 ] [ 0.658877 0.694799 0.554097 ] [ 0.797324 0.941924 0.171854 ] [ 0.797324 0.558076 0.328146 ] [ 0.702676 0.941924 0.328146 ] [ 0.702676 0.558076 0.171854 ] [ 0.952676 0.808076 0.078146 ] [ 0.952676 0.191924 0.921854 ] [ 0.047324 0.808076 0.921854 ] [ 0.047324 0.191924 0.078146 ] [ 0.591123 0.055201 0.195903 ] [ 0.091123 0.944799 0.304097 ] [ 0.908877 0.055201 0.304097 ] [ 0.408877 0.944799 0.195903 ] [ 0.560224 0.913806 0.081895 ] [ 0.060224 0.586194 0.918105 ] [ 0.439776 0.913806 0.918105 ] [ 0.939776 0.586194 0.081895 ] [ 0.189776 0.836194 0.168105 ] [ 0.689776 0.163806 0.331895 ] [ 0.310224 0.836194 0.331895 ] [ 0.810224 0.163806 0.168105 ] [ 0.341123 0.805201 0.054097 ] [ 0.841123 0.694799 0.945903 ] [ 0.658877 0.805201 0.945903 ] [ 0.158877 0.694799 0.054097 ] [ 0.797324 0.441924 0.671854 ] [ 0.797324 0.058076 0.828146 ] [ 0.702676 0.441924 0.828146 ] [ 0.702676 0.058076 0.671854 ] [ 0.952676 0.308076 0.578146 ] [ 0.952676 0.691924 0.421854 ] [ 0.047324 0.308076 0.421854 ] [ 0.047324 0.691924 0.578146 ] [ 0.591123 0.555201 0.695903 ] [ 0.091123 0.444799 0.804097 ] [ 0.908877 0.555201 0.804097 ] [ 0.408877 0.444799 0.695903 ] [ 0.560224 0.413806 0.581895 ] [ 0.060224 0.086194 0.418105 ] [ 0.439776 0.413806 0.418105 ] [ 0.939776 0.086194 0.581895 ] [ 0.189776 0.336194 0.668105 ] [ 0.689776 0.663806 0.831895 ] [ 0.310224 0.336194 0.831895 ] [ 0.810224 0.663806 0.668105 ] [ 0.341123 0.305201 0.554097 ] [ 0.841123 0.194799 0.445903 ] [ 0.658877 0.305201 0.445903 ] [ 0.158877 0.194799 0.554097 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 11.3723752634 "source-unit" "angstrom" } "b" { "source-value" 12.6251906218 "source-unit" "angstrom" } "c" { "source-value" 15.6610585123 "source-unit" "angstrom" } }