{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.07115 0.75 ] [ 0 0.92885 0.25 ] [ 0.5 0.57115 0.75 ] [ 0.5 0.42885 0.25 ] [ 0 0.43028 0.25 ] [ 0 0.56972 0.75 ] [ 0.5 0.93028 0.25 ] [ 0.5 0.06972 0.75 ] [ 0 0.223305 0.345513 ] [ 0 0.223305 0.154487 ] [ 0 0.776695 0.654487 ] [ 0.90812 0.637524 0.25 ] [ 0 0.776695 0.845513 ] [ 0.09188 0.637524 0.25 ] [ 0.09188 0.362476 0.75 ] [ 0.90812 0.362476 0.75 ] [ 0.5 0.723305 0.345513 ] [ 0.5 0.723305 0.154487 ] [ 0.5 0.276695 0.654487 ] [ 0.40812 0.137524 0.25 ] [ 0.5 0.276695 0.845513 ] [ 0.59188 0.137524 0.25 ] [ 0.59188 0.862476 0.75 ] [ 0.40812 0.862476 0.75 ] [ 0 0.127718 0.067043 ] [ 0.358152 0.983363 0.75 ] [ 0 0.655596 0.896917 ] [ 0 0.127718 0.432957 ] [ 0 0.872282 0.567043 ] [ 0.641848 0.016637 0.25 ] [ 0 0.344404 0.103083 ] [ 0.174801 0.733583 0.25 ] [ 0 0.872282 0.932957 ] [ 0.825199 0.266417 0.75 ] [ 0.358152 0.016637 0.25 ] [ 0 0.655596 0.603083 ] [ 0.825199 0.733583 0.25 ] [ 0.641848 0.983363 0.75 ] [ 0.174801 0.266417 0.75 ] [ 0 0.344404 0.396917 ] [ 0.5 0.627718 0.067043 ] [ 0.858152 0.483363 0.75 ] [ 0.5 0.155596 0.896917 ] [ 0.5 0.627718 0.432957 ] [ 0.5 0.372282 0.567043 ] [ 0.141848 0.516637 0.25 ] [ 0.5 0.844404 0.103083 ] [ 0.674801 0.233583 0.25 ] [ 0.5 0.372282 0.932957 ] [ 0.325199 0.766417 0.75 ] [ 0.858152 0.516637 0.25 ] [ 0.5 0.155596 0.603083 ] [ 0.325199 0.233583 0.25 ] [ 0.141848 0.483363 0.75 ] [ 0.674801 0.766417 0.75 ] [ 0.5 0.844404 0.396917 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "B" "B" "B" "B" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" 8.36736219746 "source-unit" "angstrom" } "b" { "source-value" 10.4436150093 "source-unit" "angstrom" } "c" { "source-value" 8.03952772 "source-unit" "angstrom" } }