{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.755193 0 0.501272 ] [ 0.244807 0 0.001272 ] [ 0.255193 0.5 0.501272 ] [ 0.744807 0.5 0.001272 ] [ 0.747754 0.081457 0.966301 ] [ 0.252246 0.918543 0.466301 ] [ 0.252246 0.081457 0.466301 ] [ 0.747754 0.918543 0.966301 ] [ 0.247754 0.581457 0.966301 ] [ 0.752246 0.418543 0.466301 ] [ 0.752246 0.581457 0.466301 ] [ 0.247754 0.418543 0.966301 ] [ 0.219949 0.800797 0.038853 ] [ 0.219949 0.199203 0.038853 ] [ 0.780051 0.800797 0.538853 ] [ 0.780051 0.199203 0.538853 ] [ 0.719949 0.300797 0.038853 ] [ 0.719949 0.699203 0.038853 ] [ 0.280051 0.300797 0.538853 ] [ 0.280051 0.699203 0.538853 ] [ 0.830945 0.845871 0.950512 ] [ 0.451065 0.086393 0.154529 ] [ 0.671437 0 0.929135 ] [ 0.328563 0 0.429135 ] [ 0.451065 0.913607 0.154529 ] [ 0.511114 0.750658 0.765401 ] [ 0.169055 0.845871 0.450512 ] [ 0.036935 0.938602 0.734251 ] [ 0.036935 0.061398 0.734251 ] [ 0.548935 0.086393 0.654529 ] [ 0.169055 0.154129 0.450512 ] [ 0.963065 0.061398 0.234251 ] [ 0.488886 0.249342 0.265401 ] [ 0.548935 0.913607 0.654529 ] [ 0.488886 0.750658 0.265401 ] [ 0.963065 0.938602 0.234251 ] [ 0.830945 0.154129 0.950512 ] [ 0.511114 0.249342 0.765401 ] [ 0.330945 0.345871 0.950512 ] [ 0.951065 0.586393 0.154529 ] [ 0.171437 0.5 0.929135 ] [ 0.828563 0.5 0.429135 ] [ 0.951065 0.413607 0.154529 ] [ 0.011114 0.250658 0.765401 ] [ 0.669055 0.345871 0.450512 ] [ 0.536935 0.438602 0.734251 ] [ 0.536935 0.561398 0.734251 ] [ 0.048935 0.586393 0.654529 ] [ 0.669055 0.654129 0.450512 ] [ 0.463065 0.561398 0.234251 ] [ 0.988886 0.749342 0.265401 ] [ 0.048935 0.413607 0.654529 ] [ 0.988886 0.250658 0.265401 ] [ 0.463065 0.438602 0.234251 ] [ 0.330945 0.654129 0.950512 ] [ 0.011114 0.749342 0.765401 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" "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" 5.49368802795 "source-unit" "angstrom" } "b" { "source-value" 25.3191603723 "source-unit" "angstrom" } "c" { "source-value" 5.54975604 "source-unit" "angstrom" } }