{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/ncc" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.303878 ] [ 0.5 0 0.803878 ] [ 0 0.5 0.696122 ] [ 0 0.5 0.196122 ] [ 0.715002 0.284998 0.25 ] [ 0.715002 0.715002 0.75 ] [ 0.284998 0.284998 0.75 ] [ 0.284998 0.715002 0.25 ] [ 0.784998 0.215002 0.75 ] [ 0.784998 0.784998 0.25 ] [ 0.215002 0.215002 0.25 ] [ 0.215002 0.784998 0.75 ] [ 0.538234 0.337211 0.429313 ] [ 0.538234 0.662789 0.929313 ] [ 0.461766 0.337211 0.929313 ] [ 0.461766 0.662789 0.429313 ] [ 0.837211 0.038234 0.929313 ] [ 0.837211 0.961766 0.429313 ] [ 0.162789 0.038234 0.429313 ] [ 0.162789 0.961766 0.929313 ] [ 0.961766 0.162789 0.570687 ] [ 0.961766 0.837211 0.070687 ] [ 0.038234 0.162789 0.070687 ] [ 0.038234 0.837211 0.570687 ] [ 0.662789 0.461766 0.070687 ] [ 0.662789 0.538234 0.570687 ] [ 0.337211 0.461766 0.570687 ] [ 0.337211 0.538234 0.070687 ] [ 0.638651 0.370984 0.415276 ] [ 0.638651 0.629016 0.915276 ] [ 0.361349 0.370984 0.915276 ] [ 0.361349 0.629016 0.415276 ] [ 0.870984 0.138651 0.915276 ] [ 0.870984 0.861349 0.415276 ] [ 0.129016 0.138651 0.415276 ] [ 0.129016 0.861349 0.915276 ] [ 0.861349 0.129016 0.584724 ] [ 0.861349 0.870984 0.084724 ] [ 0.138651 0.129016 0.084724 ] [ 0.138651 0.870984 0.584724 ] [ 0.629016 0.361349 0.084724 ] [ 0.629016 0.638651 0.584724 ] [ 0.370984 0.361349 0.584724 ] [ 0.370984 0.638651 0.084724 ] [ 0.683684 0.105304 0.254446 ] [ 0.683684 0.894696 0.754446 ] [ 0.316316 0.105304 0.754446 ] [ 0.316316 0.894696 0.254446 ] [ 0.605304 0.183684 0.754446 ] [ 0.605304 0.816316 0.254446 ] [ 0.394696 0.183684 0.254446 ] [ 0.394696 0.816316 0.754446 ] [ 0.816316 0.394696 0.745554 ] [ 0.816316 0.605304 0.245554 ] [ 0.183684 0.394696 0.245554 ] [ 0.183684 0.605304 0.745554 ] [ 0.894696 0.316316 0.245554 ] [ 0.894696 0.683684 0.745554 ] [ 0.105304 0.316316 0.745554 ] [ 0.105304 0.683684 0.245554 ] [ 0.5 0 0.496105 ] [ 0.5 0 0.996105 ] [ 0 0.5 0.503895 ] [ 0 0.5 0.003895 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "As" "As" "As" "As" "As" "As" "As" "As" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.28543667 "source-unit" "angstrom" } "c" { "source-value" 8.53959139 "source-unit" "angstrom" } }