{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.634416 0.759342 0.96031 ] [ 0.365584 0.240658 0.96031 ] [ 0 0.5 0.917838 ] [ 0.75 0.117212 0.875 ] [ 0.5 0.5 0.832162 ] [ 0.134416 0.240658 0.78969 ] [ 0.865584 0.759342 0.78969 ] [ 0.25 0.882788 0.875 ] [ 0.259342 0.634416 0.71031 ] [ 0.5 0.5 0.167838 ] [ 0.117212 0.25 0.125 ] [ 0.882788 0.75 0.125 ] [ 0.740658 0.365584 0.71031 ] [ 0.5 0 0.082162 ] [ 0.240658 0.634416 0.03969 ] [ 0.759342 0.365584 0.03969 ] [ 0.134416 0.259342 0.46031 ] [ 0.865584 0.740658 0.46031 ] [ 0.5 0 0.417838 ] [ 0.25 0.617212 0.375 ] [ 0 0 0.332162 ] [ 0.634416 0.740658 0.28969 ] [ 0.365584 0.259342 0.28969 ] [ 0.75 0.382788 0.375 ] [ 0.759342 0.134416 0.21031 ] [ 0 0 0.667838 ] [ 0.617212 0.75 0.625 ] [ 0.382788 0.25 0.625 ] [ 0.240658 0.865584 0.21031 ] [ 0 0.5 0.582162 ] [ 0.740658 0.134416 0.53969 ] [ 0.259342 0.865584 0.53969 ] [ 0.32013 0.565408 0.934737 ] [ 0.930772 0.816212 0.895051 ] [ 0.67987 0.434592 0.934737 ] [ 0.82013 0.434592 0.815263 ] [ 0.17987 0.565408 0.815263 ] [ 0.569228 0.816212 0.854949 ] [ 0.069228 0.183788 0.895051 ] [ 0.823532 0.079156 0.767717 ] [ 0.430772 0.183788 0.854949 ] [ 0.420844 0.323532 0.732283 ] [ 0.176468 0.920844 0.767717 ] [ 0.816212 0.430772 0.145051 ] [ 0.183788 0.569228 0.145051 ] [ 0.565408 0.82013 0.184737 ] [ 0.579156 0.676468 0.732283 ] [ 0.816212 0.069228 0.104949 ] [ 0.434592 0.17987 0.184737 ] [ 0.434592 0.32013 0.065263 ] [ 0.183788 0.930772 0.104949 ] [ 0.323532 0.920844 0.982283 ] [ 0.676468 0.079156 0.982283 ] [ 0.079156 0.323532 0.017717 ] [ 0.565408 0.67987 0.065263 ] [ 0.920844 0.676468 0.017717 ] [ 0.82013 0.065408 0.434737 ] [ 0.430772 0.316212 0.395051 ] [ 0.17987 0.934592 0.434737 ] [ 0.32013 0.934592 0.315263 ] [ 0.67987 0.065408 0.315263 ] [ 0.069228 0.316212 0.354949 ] [ 0.569228 0.683788 0.395051 ] [ 0.323532 0.579156 0.267717 ] [ 0.930772 0.683788 0.354949 ] [ 0.920844 0.823532 0.232283 ] [ 0.676468 0.420844 0.267717 ] [ 0.316212 0.930772 0.645051 ] [ 0.683788 0.069228 0.645051 ] [ 0.065408 0.32013 0.684737 ] [ 0.079156 0.176468 0.232283 ] [ 0.316212 0.569228 0.604949 ] [ 0.934592 0.67987 0.684737 ] [ 0.934592 0.82013 0.565263 ] [ 0.683788 0.430772 0.604949 ] [ 0.823532 0.420844 0.482283 ] [ 0.176468 0.579156 0.482283 ] [ 0.579156 0.823532 0.517717 ] [ 0.065408 0.17987 0.565263 ] [ 0.420844 0.176468 0.517717 ] ] } "species" { "source-value" [ "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.67368351 "source-unit" "angstrom" } "c" { "source-value" 25.95375165 "source-unit" "angstrom" } }