{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.000648 0.18386 0.073436 ] [ 0.997215 0.749214 0.179195 ] [ 0.000648 0.31614 0.573436 ] [ 0.997215 0.750786 0.679195 ] [ 0.502785 0.249214 0.179195 ] [ 0.502785 0.250786 0.679195 ] [ 0.499352 0.81614 0.573436 ] [ 0.499352 0.68386 0.073436 ] [ 0.500648 0.18386 0.426564 ] [ 0.500648 0.31614 0.926564 ] [ 0.497215 0.749214 0.320805 ] [ 0.497215 0.750786 0.820805 ] [ 0.999352 0.68386 0.426564 ] [ 0.002785 0.249214 0.320805 ] [ 0.002785 0.250786 0.820805 ] [ 0.999352 0.81614 0.926564 ] [ 0.142013 0.115951 0.20253 ] [ 0.142013 0.384049 0.70253 ] [ 0.150127 0.83629 0.050877 ] [ 0.150127 0.66371 0.550877 ] [ 0.199218 0.966907 0.375364 ] [ 0.199218 0.533093 0.875364 ] [ 0.300782 0.466907 0.375364 ] [ 0.300782 0.033093 0.875364 ] [ 0.349873 0.16371 0.550877 ] [ 0.349873 0.33629 0.050877 ] [ 0.357987 0.615951 0.20253 ] [ 0.357987 0.884049 0.70253 ] [ 0.642013 0.115951 0.29747 ] [ 0.642013 0.384049 0.79747 ] [ 0.650127 0.83629 0.449123 ] [ 0.650127 0.66371 0.949123 ] [ 0.699218 0.533093 0.624636 ] [ 0.699218 0.966907 0.124636 ] [ 0.800782 0.466907 0.124636 ] [ 0.800782 0.033093 0.624636 ] [ 0.849873 0.33629 0.449123 ] [ 0.849873 0.16371 0.949123 ] [ 0.857987 0.884049 0.79747 ] [ 0.857987 0.615951 0.29747 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "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" 5.13475632 "source-unit" "angstrom" } "b" { "source-value" 5.47013352 "source-unit" "angstrom" } "c" { "source-value" 15.06834135 "source-unit" "angstrom" } }