{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3mc" } "basis-atom-coordinates" { "source-value" [ [ 0.345377 0.172689 0.157187 ] [ 0.172689 0.345377 0.657187 ] [ 0.172689 0.827311 0.657187 ] [ 0.827311 0.172689 0.157187 ] [ 0.654623 0.827311 0.657187 ] [ 0.827311 0.654623 0.157187 ] [ 0.333333 0.666667 0.336494 ] [ 0.666667 0.333333 0.836494 ] [ 0 0 0.341583 ] [ 0.522603 0.477397 0.49777 ] [ 0.477397 0.954794 0.99777 ] [ 0.522603 0.045206 0.49777 ] [ 0.954794 0.477397 0.49777 ] [ 0 0 0.841583 ] [ 0.045206 0.522603 0.99777 ] [ 0.477397 0.522603 0.99777 ] [ 0.657442 0.828721 0.174398 ] [ 0.828721 0.657442 0.674398 ] [ 0.828721 0.171279 0.674398 ] [ 0.171279 0.828721 0.174398 ] [ 0.171279 0.342558 0.174398 ] [ 0.342558 0.171279 0.674398 ] [ 0.333333 0.666667 0.814473 ] [ 0.666667 0.333333 0.314473 ] [ 0.834617 0.917309 0.070543 ] [ 0.917309 0.834617 0.570543 ] [ 0.917309 0.082691 0.570543 ] [ 0.082691 0.917309 0.070543 ] [ 0.082691 0.165383 0.070543 ] [ 0.165383 0.082691 0.570543 ] [ 0.604183 0.660509 0.299181 ] [ 0.339491 0.943674 0.299181 ] [ 0.056326 0.395817 0.299181 ] [ 0.943674 0.604183 0.799181 ] [ 0.395817 0.339491 0.799181 ] [ 0.660509 0.056326 0.799181 ] [ 0.604183 0.943674 0.299181 ] [ 0.660509 0.604183 0.799181 ] [ 0.943674 0.339491 0.799181 ] [ 0.056326 0.660509 0.299181 ] [ 0.339491 0.395817 0.299181 ] [ 0.395817 0.056326 0.799181 ] [ 0.497971 0.748985 0.98803 ] [ 0.748985 0.497971 0.48803 ] [ 0.748985 0.251015 0.48803 ] [ 0.251015 0.748985 0.98803 ] [ 0.251015 0.502029 0.98803 ] [ 0.502029 0.251015 0.48803 ] [ 0.835305 0.417653 0.155405 ] [ 0.417653 0.835305 0.655405 ] [ 0.417653 0.582347 0.655405 ] [ 0.582347 0.417653 0.155405 ] [ 0.582347 0.164695 0.155405 ] [ 0.164695 0.582347 0.655405 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Pt" "Pt" "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" 11.82070426 "source-unit" "angstrom" } "c" { "source-value" 6.79950197 "source-unit" "angstrom" } }