{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.056175 0.25 0.813057 ] [ 0.295558 0.75 0.54197 ] [ 0.599016 0.75 0.866471 ] [ 0.400984 0.25 0.133529 ] [ 0.704442 0.25 0.45803 ] [ 0.943825 0.75 0.186943 ] [ 0.243429 0.75 0.978456 ] [ 0.125526 0.25 0.364115 ] [ 0.465843 0.25 0.707301 ] [ 0.534157 0.75 0.292699 ] [ 0.874474 0.75 0.635885 ] [ 0.756571 0.25 0.021544 ] [ 0.107916 0.25 0.963761 ] [ 0.054228 0.75 0.708552 ] [ 0.204461 0.75 0.842395 ] [ 0.095655 0.75 0.449636 ] [ 0.188196 0.25 0.57748 ] [ 0.047234 0.25 0.148431 ] [ 0.15533 0.75 0.279488 ] [ 0.329572 0.75 0.687707 ] [ 0.465021 0.25 0.841465 ] [ 0.303777 0.25 0.439772 ] [ 0.267763 0.75 0.115339 ] [ 0.445812 0.25 0.574202 ] [ 0.610493 0.75 0.99787 ] [ 0.391852 0.25 0.262951 ] [ 0.608148 0.75 0.737049 ] [ 0.389507 0.25 0.00213 ] [ 0.554188 0.75 0.425798 ] [ 0.732237 0.25 0.884661 ] [ 0.696223 0.75 0.560228 ] [ 0.534979 0.75 0.158535 ] [ 0.670428 0.25 0.312293 ] [ 0.84467 0.25 0.720512 ] [ 0.952766 0.75 0.851569 ] [ 0.811804 0.75 0.42252 ] [ 0.904345 0.25 0.550364 ] [ 0.795539 0.25 0.157605 ] [ 0.945772 0.25 0.291448 ] [ 0.892084 0.75 0.036239 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.03386793 "source-unit" "angstrom" } "b" { "source-value" 4.50978068 "source-unit" "angstrom" } "c" { "source-value" 24.30752097 "source-unit" "angstrom" } "beta" { "source-value" 103.91104376 "source-unit" "degree" } }