{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.75 ] [ 0.898941 0.050669 0.379065 ] [ 0.348347 0.702128 0.62649 ] [ 0.949331 0.898941 0.620935 ] [ 0.75 0 0.125 ] [ 0.202128 0.651653 0.87649 ] [ 0.797872 0.848347 0.87351 ] [ 0.101059 0.949331 0.379065 ] [ 0.151653 0.797872 0.12649 ] [ 0 0.75 0.875 ] [ 0.202128 0.151653 0.87351 ] [ 0.151653 0.297872 0.62351 ] [ 0.601059 0.949331 0.870935 ] [ 0.050669 0.601059 0.129065 ] [ 0.848347 0.702128 0.62351 ] [ 0.050669 0.101059 0.620935 ] [ 0.449331 0.898941 0.629065 ] [ 0 0.25 0.875 ] [ 0.398941 0.050669 0.870935 ] [ 0.297872 0.848347 0.37649 ] [ 0.25 0 0.125 ] [ 0.398941 0.550669 0.879065 ] [ 0.848347 0.202128 0.12649 ] [ 0.449331 0.398941 0.120935 ] [ 0.25 0.5 0.625 ] [ 0.702128 0.151653 0.37649 ] [ 0.297872 0.348347 0.37351 ] [ 0.601059 0.449331 0.879065 ] [ 0.651653 0.297872 0.62649 ] [ 0.5 0.25 0.375 ] [ 0.702128 0.651653 0.37351 ] [ 0.651653 0.797872 0.12351 ] [ 0.101059 0.449331 0.370935 ] [ 0.550669 0.101059 0.629065 ] [ 0.348347 0.202128 0.12351 ] [ 0.550669 0.601059 0.120935 ] [ 0.949331 0.398941 0.129065 ] [ 0.5 0.75 0.375 ] [ 0.898941 0.550669 0.370935 ] [ 0.797872 0.348347 0.87649 ] [ 0.75 0.5 0.625 ] [ 0.086866 0.956568 0.610233 ] [ 0.913134 0.043432 0.610233 ] [ 0.956568 0.913134 0.389767 ] [ 0.941498 0.884302 0.854083 ] [ 0.884302 0.058502 0.145917 ] [ 0.843461 0.188512 0.361176 ] [ 0.811488 0.843461 0.638824 ] [ 0.75507 0.013555 0.360343 ] [ 0.211518 0.643958 0.642693 ] [ 0.156539 0.811488 0.361176 ] [ 0.856042 0.711518 0.857307 ] [ 0.788482 0.856042 0.107307 ] [ 0.188512 0.656539 0.111176 ] [ 0.74493 0.986445 0.889657 ] [ 0.143958 0.788482 0.892693 ] [ 0.156539 0.311488 0.388824 ] [ 0.615698 0.941498 0.104083 ] [ 0.058502 0.615698 0.895917 ] [ 0.013555 0.74493 0.110343 ] [ 0.211518 0.143958 0.107307 ] [ 0.143958 0.288482 0.857307 ] [ 0.586866 0.956568 0.639767 ] [ 0.188512 0.156539 0.638824 ] [ 0.043432 0.586866 0.360233 ] [ 0.986445 0.75507 0.639657 ] [ 0.013555 0.24493 0.639657 ] [ 0.058502 0.115698 0.854083 ] [ 0.413134 0.043432 0.639767 ] [ 0.456568 0.913134 0.860233 ] [ 0.384302 0.058502 0.104083 ] [ 0.986445 0.25507 0.110343 ] [ 0.043432 0.086866 0.389767 ] [ 0.441498 0.884302 0.395917 ] [ 0.343461 0.188512 0.888824 ] [ 0.25507 0.013555 0.889657 ] [ 0.311488 0.843461 0.611176 ] [ 0.356042 0.711518 0.392693 ] [ 0.288482 0.856042 0.142693 ] [ 0.24493 0.986445 0.360343 ] [ 0.115698 0.941498 0.145917 ] [ 0.586866 0.456568 0.110233 ] [ 0.413134 0.543432 0.110233 ] [ 0.456568 0.413134 0.889767 ] [ 0.441498 0.384302 0.354083 ] [ 0.384302 0.558502 0.645917 ] [ 0.343461 0.688512 0.861176 ] [ 0.311488 0.343461 0.138824 ] [ 0.25507 0.513555 0.860343 ] [ 0.711518 0.143958 0.142693 ] [ 0.656539 0.311488 0.861176 ] [ 0.356042 0.211518 0.357307 ] [ 0.288482 0.356042 0.607307 ] [ 0.688512 0.156539 0.611176 ] [ 0.24493 0.486445 0.389657 ] [ 0.643958 0.288482 0.392693 ] [ 0.656539 0.811488 0.888824 ] [ 0.115698 0.441498 0.604083 ] [ 0.558502 0.115698 0.395917 ] [ 0.513555 0.24493 0.610343 ] [ 0.711518 0.643958 0.607307 ] [ 0.643958 0.788482 0.357307 ] [ 0.086866 0.456568 0.139767 ] [ 0.688512 0.656539 0.138824 ] [ 0.543432 0.086866 0.860233 ] [ 0.486445 0.25507 0.139657 ] [ 0.513555 0.74493 0.139657 ] [ 0.558502 0.615698 0.354083 ] [ 0.913134 0.543432 0.139767 ] [ 0.956568 0.413134 0.360233 ] [ 0.884302 0.558502 0.604083 ] [ 0.486445 0.75507 0.610343 ] [ 0.543432 0.586866 0.889767 ] [ 0.941498 0.384302 0.895917 ] [ 0.843461 0.688512 0.388824 ] [ 0.75507 0.513555 0.389657 ] [ 0.811488 0.343461 0.111176 ] [ 0.856042 0.211518 0.892693 ] [ 0.788482 0.356042 0.642693 ] [ 0.74493 0.486445 0.860343 ] [ 0.615698 0.441498 0.645917 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 13.19678238 "source-unit" "angstrom" } "c" { "source-value" 8.34572018 "source-unit" "angstrom" } }