{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.502279 0.881522 0.651602 ] [ 0.497721 0.118478 0.151602 ] [ 0.497721 0.381522 0.651602 ] [ 0.502279 0.618478 0.151602 ] [ 0.069339 0.813537 0.387339 ] [ 0.930661 0.186463 0.887339 ] [ 0.930661 0.313537 0.387339 ] [ 0.069339 0.686463 0.887339 ] [ 0.948692 0.023997 0.3865 ] [ 0.051308 0.976003 0.8865 ] [ 0.051308 0.523997 0.3865 ] [ 0.948692 0.476003 0.8865 ] [ 0.389472 0.660331 0.459536 ] [ 0.610528 0.339669 0.959536 ] [ 0.610528 0.160331 0.459536 ] [ 0.389472 0.839669 0.959536 ] [ 0.140037 0.666488 0.512698 ] [ 0.859963 0.333512 0.012698 ] [ 0.859963 0.166488 0.512698 ] [ 0.140037 0.833512 0.012698 ] [ 0.396634 0.79274 0.380161 ] [ 0.603366 0.20726 0.880161 ] [ 0.603366 0.29274 0.380161 ] [ 0.396634 0.70726 0.880161 ] [ 0.898939 0.898392 0.255169 ] [ 0.101061 0.101608 0.755169 ] [ 0.101061 0.398392 0.255169 ] [ 0.898939 0.601608 0.755169 ] [ 0.886618 0.890743 0.514398 ] [ 0.113382 0.109257 0.014398 ] [ 0.113382 0.390743 0.514398 ] [ 0.886618 0.609257 0.014398 ] [ 0.050247 0.668916 0.262235 ] [ 0.949753 0.331084 0.762235 ] [ 0.949753 0.168916 0.262235 ] [ 0.050247 0.831084 0.762235 ] [ 0.128001 0.948079 0.517392 ] [ 0.871999 0.051921 0.017392 ] [ 0.871999 0.448079 0.517392 ] [ 0.128001 0.551921 0.017392 ] [ 0.56952 0.650827 0.558754 ] [ 0.43048 0.349173 0.058754 ] [ 0.43048 0.150827 0.558754 ] [ 0.56952 0.849173 0.058754 ] [ 0.846556 0.673768 0.353893 ] [ 0.153444 0.326232 0.853893 ] [ 0.153444 0.173768 0.353893 ] [ 0.846556 0.826232 0.853893 ] [ 0.379661 0.53256 0.372398 ] [ 0.620339 0.46744 0.872398 ] [ 0.620339 0.03256 0.372398 ] [ 0.379661 0.96744 0.872398 ] [ 0.144104 0.944109 0.263776 ] [ 0.855896 0.055891 0.763776 ] [ 0.855896 0.444109 0.263776 ] [ 0.144104 0.555891 0.763776 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "P" "P" "P" "P" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.88311278 "source-unit" "angstrom" } "b" { "source-value" 13.12532816 "source-unit" "angstrom" } "c" { "source-value" 13.94504025 "source-unit" "angstrom" } }