{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0.5 0.75 ] [ 0 0 0.5 ] [ 0.5 0 0.25 ] [ 0 0 0.225719 ] [ 0 0 0.774281 ] [ 0 0.5 0.024281 ] [ 0.5 0 0.975719 ] [ 0.758721 0.75 0.125 ] [ 0.75 0.241279 0.875 ] [ 0.25 0.758721 0.875 ] [ 0.241279 0.25 0.125 ] [ 0.5 0.5 0.725719 ] [ 0.5 0.5 0.274281 ] [ 0.5 0 0.524281 ] [ 0 0.5 0.475719 ] [ 0.258721 0.25 0.625 ] [ 0.25 0.741279 0.375 ] [ 0.75 0.258721 0.375 ] [ 0.741279 0.75 0.625 ] [ 0 0 0 ] [ 0.5 0 0.75 ] [ 0.651671 0.25 0.125 ] [ 0.25 0.348329 0.875 ] [ 0.75 0.651671 0.875 ] [ 0.348329 0.75 0.125 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.25 ] [ 0.151671 0.75 0.625 ] [ 0.75 0.848329 0.375 ] [ 0.25 0.151671 0.375 ] [ 0.848329 0.25 0.625 ] [ 0.945002 0.791863 0.045717 ] [ 0.791863 0.054998 0.954283 ] [ 0.208137 0.945002 0.954283 ] [ 0.054998 0.291863 0.204283 ] [ 0.945002 0.708137 0.204283 ] [ 0.054998 0.208137 0.045717 ] [ 0.291863 0.945002 0.795717 ] [ 0.708137 0.054998 0.795717 ] [ 0.7717 0.458513 0.097952 ] [ 0.458513 0.2283 0.902048 ] [ 0.541487 0.7717 0.902048 ] [ 0.2283 0.958513 0.152048 ] [ 0.7717 0.041487 0.152048 ] [ 0.2283 0.541487 0.097952 ] [ 0.958513 0.7717 0.847952 ] [ 0.041487 0.2283 0.847952 ] [ 0.509362 0.80102 0.058818 ] [ 0.80102 0.490638 0.941182 ] [ 0.19898 0.509362 0.941182 ] [ 0.490638 0.30102 0.191182 ] [ 0.509362 0.69898 0.191182 ] [ 0.490638 0.19898 0.058818 ] [ 0.30102 0.509362 0.808818 ] [ 0.69898 0.490638 0.808818 ] [ 0.445002 0.291863 0.545717 ] [ 0.291863 0.554998 0.454283 ] [ 0.708137 0.445002 0.454283 ] [ 0.554998 0.791863 0.704283 ] [ 0.445002 0.208137 0.704283 ] [ 0.554998 0.708137 0.545717 ] [ 0.791863 0.445002 0.295717 ] [ 0.208137 0.554998 0.295717 ] [ 0.2717 0.958513 0.597952 ] [ 0.958513 0.7283 0.402048 ] [ 0.041487 0.2717 0.402048 ] [ 0.7283 0.458513 0.652048 ] [ 0.2717 0.541487 0.652048 ] [ 0.7283 0.041487 0.597952 ] [ 0.458513 0.2717 0.347952 ] [ 0.541487 0.7283 0.347952 ] [ 0.009362 0.30102 0.558818 ] [ 0.30102 0.990638 0.441182 ] [ 0.69898 0.009362 0.441182 ] [ 0.990638 0.80102 0.691182 ] [ 0.009362 0.19898 0.691182 ] [ 0.990638 0.69898 0.558818 ] [ 0.80102 0.009362 0.308818 ] [ 0.19898 0.990638 0.308818 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "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" "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" 6.97067862885 "source-unit" "angstrom" } "c" { "source-value" 19.496927295 "source-unit" "angstrom" } }