{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.969087 0.75 ] [ 0 0.030913 0.25 ] [ 0.5 0.469087 0.75 ] [ 0.5 0.530913 0.25 ] [ 0.782993 0.274212 0.728558 ] [ 0.782993 0.725788 0.228558 ] [ 0.217007 0.274212 0.771442 ] [ 0.217007 0.725788 0.271442 ] [ 0.282993 0.774212 0.728558 ] [ 0.282993 0.225788 0.228558 ] [ 0.717007 0.774212 0.771442 ] [ 0.717007 0.225788 0.271442 ] [ 0.365968 0.966211 0.825241 ] [ 0.90405 0.116133 0.912579 ] [ 0.846392 0.787152 0.706382 ] [ 0.846343 0.171447 0.555367 ] [ 0.365968 0.033789 0.325241 ] [ 0.90405 0.883867 0.412579 ] [ 0.846392 0.212848 0.206382 ] [ 0.846343 0.828553 0.055367 ] [ 0.153657 0.171447 0.944633 ] [ 0.153608 0.787152 0.793618 ] [ 0.09595 0.116133 0.587421 ] [ 0.634032 0.966211 0.674759 ] [ 0.153657 0.828553 0.444633 ] [ 0.153608 0.212848 0.293618 ] [ 0.09595 0.883867 0.087421 ] [ 0.634032 0.033789 0.174759 ] [ 0.865968 0.466211 0.825241 ] [ 0.40405 0.616133 0.912579 ] [ 0.346392 0.287152 0.706382 ] [ 0.346343 0.671447 0.555367 ] [ 0.865968 0.533789 0.325241 ] [ 0.40405 0.383867 0.412579 ] [ 0.346392 0.712848 0.206382 ] [ 0.346343 0.328553 0.055367 ] [ 0.653657 0.671447 0.944633 ] [ 0.653608 0.287152 0.793618 ] [ 0.59595 0.616133 0.587421 ] [ 0.134032 0.466211 0.674759 ] [ 0.653657 0.328553 0.444633 ] [ 0.653608 0.712848 0.293618 ] [ 0.59595 0.383867 0.087421 ] [ 0.134032 0.533789 0.174759 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 16.43379118 "source-unit" "angstrom" } "b" { "source-value" 11.06870344 "source-unit" "angstrom" } "c" { "source-value" 10.55474419 "source-unit" "angstrom" } "beta" { "source-value" 120.1335242 "source-unit" "degree" } }