{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mnm" } "basis-atom-coordinates" { "source-value" [ [ 0.731018 0.731018 0 ] [ 0.363451 0.051836 0.5 ] [ 0.768982 0.231018 0.5 ] [ 0.231018 0.768982 0.5 ] [ 0.948164 0.636549 0.5 ] [ 0.136549 0.551836 0 ] [ 0.268982 0.268982 0 ] [ 0.448164 0.863451 0 ] [ 0.051836 0.363451 0.5 ] [ 0.636549 0.948164 0.5 ] [ 0.551836 0.136549 0 ] [ 0.863451 0.448164 0 ] [ 0.980044 0.208618 0 ] [ 0.519956 0.708618 0.5 ] [ 0.291382 0.480044 0.5 ] [ 0.791382 0.019956 0 ] [ 0.019956 0.791382 0 ] [ 0.708618 0.519956 0.5 ] [ 0.208618 0.980044 0 ] [ 0.480044 0.291382 0.5 ] [ 0.167346 0.167346 0.5 ] [ 0.667346 0.332654 0 ] [ 0.832654 0.832654 0.5 ] [ 0.332654 0.667346 0 ] [ 0.776555 0.585058 0.261722 ] [ 0.70949 0.911127 0 ] [ 0.223445 0.414942 0.738278 ] [ 0.411127 0.79051 0.5 ] [ 0.776555 0.585058 0.738278 ] [ 0.29051 0.088873 0 ] [ 0.585058 0.776555 0.738278 ] [ 0.276555 0.914942 0.238278 ] [ 0.723445 0.085058 0.761722 ] [ 0.085058 0.723445 0.238278 ] [ 0.414942 0.223445 0.261722 ] [ 0.585058 0.776555 0.261722 ] [ 0.723445 0.085058 0.238278 ] [ 0.223445 0.414942 0.261722 ] [ 0.914942 0.276555 0.238278 ] [ 0.79051 0.411127 0.5 ] [ 0 0.5 0.25 ] [ 0.588873 0.20949 0.5 ] [ 0.276555 0.914942 0.761722 ] [ 0.085058 0.723445 0.761722 ] [ 0.414942 0.223445 0.738278 ] [ 0.20949 0.588873 0.5 ] [ 0.914942 0.276555 0.761722 ] [ 0.911127 0.70949 0 ] [ 0.088873 0.29051 0 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "As" "As" "As" "As" "As" "As" "As" "As" "Cl" "Cl" "Cl" "Cl" "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" 13.09564601 "source-unit" "angstrom" } "c" { "source-value" 5.64513098 "source-unit" "angstrom" } }