{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.875 0.375 0.206368 ] [ 0.375 0.375 0.043632 ] [ 0.625 0.125 0.793632 ] [ 0.125 0.125 0.956368 ] [ 0.875 0.875 0.706368 ] [ 0.375 0.875 0.543632 ] [ 0.625 0.625 0.293632 ] [ 0.125 0.625 0.456368 ] [ 0.375 0.875 0.206368 ] [ 0.875 0.875 0.043632 ] [ 0.125 0.625 0.793632 ] [ 0.625 0.625 0.956368 ] [ 0.375 0.375 0.706368 ] [ 0.875 0.375 0.543632 ] [ 0.125 0.125 0.293632 ] [ 0.625 0.125 0.456368 ] [ 0.125 0.125 0.125 ] [ 0.375 0.375 0.875 ] [ 0.125 0.625 0.625 ] [ 0.375 0.875 0.375 ] [ 0.625 0.625 0.125 ] [ 0.875 0.875 0.875 ] [ 0.625 0.125 0.625 ] [ 0.875 0.375 0.375 ] [ 0.284738 0.406833 0.198564 ] [ 0.284738 0.843167 0.051436 ] [ 0.965262 0.406833 0.051436 ] [ 0.965262 0.843167 0.198564 ] [ 0.215262 0.093167 0.801436 ] [ 0.215262 0.656833 0.948564 ] [ 0.534738 0.093167 0.948564 ] [ 0.534738 0.656833 0.801436 ] [ 0.284738 0.906833 0.698564 ] [ 0.284738 0.343167 0.551436 ] [ 0.965262 0.906833 0.551436 ] [ 0.965262 0.343167 0.698564 ] [ 0.215262 0.593167 0.301436 ] [ 0.215262 0.156833 0.448564 ] [ 0.534738 0.593167 0.448564 ] [ 0.534738 0.156833 0.301436 ] [ 0.784738 0.906833 0.198564 ] [ 0.784738 0.343167 0.051436 ] [ 0.465262 0.906833 0.051436 ] [ 0.465262 0.343167 0.198564 ] [ 0.715262 0.593167 0.801436 ] [ 0.715262 0.156833 0.948564 ] [ 0.034738 0.593167 0.948564 ] [ 0.034738 0.156833 0.801436 ] [ 0.784738 0.406833 0.698564 ] [ 0.784738 0.843167 0.551436 ] [ 0.465262 0.406833 0.551436 ] [ 0.465262 0.843167 0.698564 ] [ 0.715262 0.093167 0.301436 ] [ 0.715262 0.656833 0.448564 ] [ 0.034738 0.093167 0.448564 ] [ 0.034738 0.656833 0.301436 ] [ 0.81667 0.207909 0.794464 ] [ 0.93333 0.207909 0.955536 ] [ 0.18333 0.457909 0.044464 ] [ 0.68333 0.292091 0.205536 ] [ 0.06667 0.457909 0.205536 ] [ 0.43333 0.042091 0.794464 ] [ 0.477308 0.455807 0.932106 ] [ 0.477308 0.294193 0.817894 ] [ 0.272692 0.455807 0.817894 ] [ 0.272692 0.294193 0.932106 ] [ 0.022692 0.044193 0.067894 ] [ 0.022692 0.205807 0.182106 ] [ 0.227308 0.044193 0.182106 ] [ 0.227308 0.205807 0.067894 ] [ 0.125 0.125 0.830482 ] [ 0.625 0.125 0.919518 ] [ 0.375 0.375 0.169518 ] [ 0.875 0.375 0.080482 ] [ 0.56667 0.292091 0.044464 ] [ 0.31667 0.042091 0.955536 ] [ 0.81667 0.707909 0.294464 ] [ 0.93333 0.707909 0.455536 ] [ 0.18333 0.957909 0.544464 ] [ 0.68333 0.792091 0.705536 ] [ 0.06667 0.957909 0.705536 ] [ 0.43333 0.542091 0.294464 ] [ 0.477308 0.955807 0.432106 ] [ 0.477308 0.794193 0.317894 ] [ 0.272692 0.955807 0.317894 ] [ 0.272692 0.794193 0.432106 ] [ 0.022692 0.544193 0.567894 ] [ 0.022692 0.705807 0.682106 ] [ 0.227308 0.544193 0.682106 ] [ 0.227308 0.705807 0.567894 ] [ 0.125 0.625 0.330482 ] [ 0.625 0.625 0.419518 ] [ 0.375 0.875 0.669518 ] [ 0.875 0.875 0.580482 ] [ 0.56667 0.792091 0.544464 ] [ 0.31667 0.542091 0.455536 ] [ 0.31667 0.707909 0.794464 ] [ 0.43333 0.707909 0.955536 ] [ 0.68333 0.957909 0.044464 ] [ 0.18333 0.792091 0.205536 ] [ 0.56667 0.957909 0.205536 ] [ 0.93333 0.542091 0.794464 ] [ 0.977308 0.955807 0.932106 ] [ 0.977308 0.794193 0.817894 ] [ 0.772692 0.955807 0.817894 ] [ 0.772692 0.794193 0.932106 ] [ 0.522692 0.544193 0.067894 ] [ 0.522692 0.705807 0.182106 ] [ 0.727308 0.544193 0.182106 ] [ 0.727308 0.705807 0.067894 ] [ 0.625 0.625 0.830482 ] [ 0.125 0.625 0.919518 ] [ 0.875 0.875 0.169518 ] [ 0.375 0.875 0.080482 ] [ 0.06667 0.792091 0.044464 ] [ 0.81667 0.542091 0.955536 ] [ 0.31667 0.207909 0.294464 ] [ 0.43333 0.207909 0.455536 ] [ 0.68333 0.457909 0.544464 ] [ 0.18333 0.292091 0.705536 ] [ 0.56667 0.457909 0.705536 ] [ 0.93333 0.042091 0.294464 ] [ 0.977308 0.455807 0.432106 ] [ 0.977308 0.294193 0.317894 ] [ 0.772692 0.455807 0.317894 ] [ 0.772692 0.294193 0.432106 ] [ 0.522692 0.044193 0.567894 ] [ 0.522692 0.205807 0.682106 ] [ 0.727308 0.044193 0.682106 ] [ 0.727308 0.205807 0.567894 ] [ 0.625 0.125 0.330482 ] [ 0.125 0.125 0.419518 ] [ 0.875 0.375 0.669518 ] [ 0.375 0.375 0.580482 ] [ 0.06667 0.292091 0.544464 ] [ 0.81667 0.042091 0.455536 ] ] } "species" { "source-value" [ "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "U" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" "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" "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" 8.1144473235 "source-unit" "angstrom" } "b" { "source-value" 11.5014360131 "source-unit" "angstrom" } "c" { "source-value" 18.9462367 "source-unit" "angstrom" } }