{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.62221 0.170232 ] [ 0.75 0.12221 0.329768 ] [ 0.25 0.87779 0.670232 ] [ 0.75 0.37779 0.829768 ] [ 0.25 0.152372 0.030143 ] [ 0.75 0.652372 0.469857 ] [ 0.25 0.347628 0.530143 ] [ 0.75 0.847628 0.969857 ] [ 0.981727 0.338539 0.062947 ] [ 0.518273 0.338539 0.062947 ] [ 0.000674 0.963681 0.143255 ] [ 0.499326 0.963681 0.143255 ] [ 0.25 0.190344 0.29592 ] [ 0.75 0.690344 0.20408 ] [ 0.999326 0.463681 0.356745 ] [ 0.500674 0.463681 0.356745 ] [ 0.018273 0.838539 0.437053 ] [ 0.481727 0.838539 0.437053 ] [ 0.981727 0.161461 0.562947 ] [ 0.518273 0.161461 0.562947 ] [ 0.000674 0.536319 0.643255 ] [ 0.499326 0.536319 0.643255 ] [ 0.25 0.309656 0.79592 ] [ 0.75 0.809656 0.70408 ] [ 0.500674 0.036319 0.856745 ] [ 0.999326 0.036319 0.856745 ] [ 0.481727 0.661461 0.937053 ] [ 0.018273 0.661461 0.937053 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "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" 7.25701821 "source-unit" "angstrom" } "b" { "source-value" 10.26859648 "source-unit" "angstrom" } "c" { "source-value" 11.18832725 "source-unit" "angstrom" } }