{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.084154 0.852381 ] [ 0.75 0.584154 0.647619 ] [ 0.25 0.415846 0.352381 ] [ 0.75 0.915846 0.147619 ] [ 0.75 0.28354 0.076548 ] [ 0.25 0.71646 0.923452 ] [ 0.25 0.78354 0.423452 ] [ 0.75 0.21646 0.576548 ] [ 0.933819 0.130959 0.628785 ] [ 0.25 0.640634 0.031729 ] [ 0.479629 0.557477 0.639676 ] [ 0.979629 0.442523 0.360324 ] [ 0.979629 0.057477 0.860324 ] [ 0.066181 0.869041 0.371215 ] [ 0.020371 0.557477 0.639676 ] [ 0.25 0.928694 0.741133 ] [ 0.75 0.359366 0.968271 ] [ 0.75 0.702225 0.526276 ] [ 0.75 0.797775 0.026276 ] [ 0.433819 0.630959 0.871215 ] [ 0.25 0.571306 0.241133 ] [ 0.520371 0.057477 0.860324 ] [ 0.75 0.071306 0.258867 ] [ 0.25 0.210704 0.278021 ] [ 0.25 0.859366 0.531729 ] [ 0.75 0.428694 0.758867 ] [ 0.433819 0.869041 0.371215 ] [ 0.25 0.297775 0.473724 ] [ 0.520371 0.442523 0.360324 ] [ 0.566181 0.130959 0.628785 ] [ 0.75 0.789296 0.721979 ] [ 0.020371 0.942523 0.139676 ] [ 0.933819 0.369041 0.128785 ] [ 0.066181 0.630959 0.871215 ] [ 0.25 0.289296 0.778021 ] [ 0.25 0.202225 0.973724 ] [ 0.75 0.140634 0.468271 ] [ 0.566181 0.369041 0.128785 ] [ 0.479629 0.942523 0.139676 ] [ 0.75 0.710704 0.221979 ] [ 0.75 0.376834 0.577037 ] [ 0.25 0.623166 0.422963 ] [ 0.25 0.876834 0.922963 ] [ 0.75 0.123166 0.077037 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "P" "P" "P" "P" "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" "Cl" "Cl" "Cl" "Cl" "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" 8.62233621 "source-unit" "angstrom" } "b" { "source-value" 9.27970027 "source-unit" "angstrom" } "c" { "source-value" 17.1248494 "source-unit" "angstrom" } }