{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.133131 0.862978 0.590928 ] [ 0.866869 0.137022 0.590928 ] [ 0.137022 0.866869 0.909072 ] [ 0.866869 0.862978 0.409072 ] [ 0.137022 0.133131 0.909072 ] [ 0.862978 0.133131 0.090928 ] [ 0.133131 0.862978 0.409072 ] [ 0.133131 0.137022 0.409072 ] [ 0.862978 0.866869 0.090928 ] [ 0.866869 0.137022 0.409072 ] [ 0.862978 0.133131 0.909072 ] [ 0.866869 0.862978 0.590928 ] [ 0.862978 0.866869 0.909072 ] [ 0.137022 0.866869 0.090928 ] [ 0.133131 0.137022 0.590928 ] [ 0.137022 0.133131 0.090928 ] [ 0.628514 0 0 ] [ 0 0.371566 0 ] [ 0 0.371486 0.5 ] [ 0.371566 0 0.5 ] [ 0 0.628514 0.5 ] [ 0.628434 0 0.5 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.371486 0 0 ] [ 0 0.628434 0 ] [ 0.5 0.82652 0.7421 ] [ 0.5 0.17348 0.7421 ] [ 0.17348 0.5 0.2421 ] [ 0.5 0.17348 0.2579 ] [ 0.82652 0.5 0.7579 ] [ 0.82652 0.5 0.2421 ] [ 0.17348 0.5 0.7579 ] [ 0.5 0.82652 0.2579 ] [ 0 0.833573 0.681338 ] [ 0.26832 0 0.390091 ] [ 0 0.5 0.402495 ] [ 0 0.833573 0.318662 ] [ 0 0.73168 0.109909 ] [ 0.5 0 0.902495 ] [ 0.832572 0.268647 0.5 ] [ 0.73168 0 0.390091 ] [ 0.167428 0.268647 0.5 ] [ 0.166427 0 0.818662 ] [ 0.5 0.149583 0.5 ] [ 0 0.73168 0.890091 ] [ 0.5 0 0.097505 ] [ 0.832572 0.731353 0.5 ] [ 0.833573 0 0.181338 ] [ 0.850417 0.5 0 ] [ 0.73168 0 0.609909 ] [ 0.166427 0 0.181338 ] [ 0.26832 0 0.609909 ] [ 0 0.26832 0.109909 ] [ 0.149583 0.5 0 ] [ 0 0.26832 0.890091 ] [ 0.731353 0.167428 0 ] [ 0 0.5 0.597505 ] [ 0 0.166427 0.318662 ] [ 0.731353 0.832572 0 ] [ 0.833573 0 0.818662 ] [ 0.268647 0.832572 0 ] [ 0.167428 0.731353 0.5 ] [ 0.5 0.850417 0.5 ] [ 0.268647 0.167428 0 ] [ 0 0.166427 0.681338 ] [ 0.392387 0.825992 0.743406 ] [ 0.825992 0.607613 0.756594 ] [ 0.825992 0.392387 0.243406 ] [ 0.392387 0.174008 0.256594 ] [ 0.607613 0.825992 0.256594 ] [ 0.825992 0.607613 0.243406 ] [ 0.607613 0.174008 0.743406 ] [ 0.607613 0.174008 0.256594 ] [ 0.825992 0.392387 0.756594 ] [ 0.174008 0.607613 0.243406 ] [ 0.174008 0.392387 0.243406 ] [ 0.174008 0.607613 0.756594 ] [ 0.392387 0.174008 0.743406 ] [ 0.174008 0.392387 0.756594 ] [ 0.392387 0.825992 0.256594 ] [ 0.607613 0.825992 0.743406 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.47302202 "source-unit" "angstrom" } "c" { "source-value" 17.50758008 "source-unit" "angstrom" } }