{ "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 0.676608 0.475667 ] [ 0.75 0.323392 0.524333 ] [ 0.25 0.176608 0.024333 ] [ 0.75 0.823392 0.975667 ] [ 0.25 0.527329 0.84413 ] [ 0.75 0.472671 0.15587 ] [ 0.25 0.027329 0.65587 ] [ 0.75 0.972671 0.34413 ] [ 0.25 0.734452 0.176493 ] [ 0.75 0.265548 0.823507 ] [ 0.25 0.234452 0.323507 ] [ 0.75 0.765548 0.676493 ] [ 0.25 0.959034 0.897433 ] [ 0.75 0.040966 0.102567 ] [ 0.25 0.459034 0.602567 ] [ 0.75 0.540966 0.397433 ] [ 0.75 0.679061 0.783104 ] [ 0.25 0.320939 0.216896 ] [ 0.75 0.179061 0.716896 ] [ 0.25 0.820939 0.283104 ] [ 0.75 0.847567 0.564303 ] [ 0.25 0.152433 0.435697 ] [ 0.75 0.347567 0.935697 ] [ 0.25 0.652433 0.064303 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.68067688 "source-unit" "angstrom" } "b" { "source-value" 9.21101204 "source-unit" "angstrom" } "c" { "source-value" 10.01033477 "source-unit" "angstrom" } }