{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.5 0.875 ] [ 0.25 0.5 0.125 ] [ 0.25 0 0.375 ] [ 0.75 0 0.625 ] [ 0.956129 0.122192 0.319572 ] [ 0.043871 0.377808 0.819572 ] [ 0.25 0.5 0.625 ] [ 0.75 0.5 0.375 ] [ 0 0 0 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0 0.5 0.5 ] [ 0.956129 0.877808 0.319572 ] [ 0.872192 0.706129 0.569572 ] [ 0.127808 0.793871 0.069572 ] [ 0.043871 0.622192 0.819572 ] [ 0.127808 0.706129 0.430428 ] [ 0.872192 0.793871 0.930428 ] [ 0.956129 0.622192 0.180428 ] [ 0.043871 0.877808 0.680428 ] [ 0.043871 0.122192 0.680428 ] [ 0.127808 0.293871 0.430428 ] [ 0.872192 0.206129 0.930428 ] [ 0.956129 0.377808 0.180428 ] [ 0.872192 0.293871 0.569572 ] [ 0.127808 0.206129 0.069572 ] [ 0.456129 0.622192 0.819572 ] [ 0.543871 0.877808 0.319572 ] [ 0.75 0 0.125 ] [ 0.25 0 0.875 ] [ 0.5 0.5 0.5 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.5 0 0 ] [ 0.456129 0.377808 0.819572 ] [ 0.372192 0.206129 0.069572 ] [ 0.627808 0.293871 0.569572 ] [ 0.543871 0.122192 0.319572 ] [ 0.627808 0.206129 0.930428 ] [ 0.372192 0.293871 0.430428 ] [ 0.456129 0.122192 0.680428 ] [ 0.543871 0.377808 0.180428 ] [ 0.543871 0.622192 0.180428 ] [ 0.627808 0.793871 0.930428 ] [ 0.372192 0.706129 0.430428 ] [ 0.456129 0.877808 0.680428 ] [ 0.372192 0.793871 0.069572 ] [ 0.627808 0.706129 0.569572 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.7895273865 "source-unit" "angstrom" } "c" { "source-value" 6.90257766555 "source-unit" "angstrom" } }