{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.502812 0.280139 0.878269 ] [ 0.497188 0.780139 0.621731 ] [ 0.502812 0.219861 0.378269 ] [ 0.497188 0.719861 0.121731 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.19381 0.5464 0.708043 ] [ 0.202029 0.962553 0.889754 ] [ 0.80619 0.0464 0.791957 ] [ 0.80619 0.4536 0.291957 ] [ 0.202029 0.537447 0.389754 ] [ 0.797971 0.037447 0.110246 ] [ 0.797971 0.462553 0.610246 ] [ 0.19381 0.9536 0.208043 ] [ 0.896653 0.761882 0.465882 ] [ 0.896653 0.738118 0.965882 ] [ 0.103347 0.238118 0.534118 ] [ 0.103347 0.261882 0.034118 ] [ 0.686953 0.072512 0.674433 ] [ 0.67553 0.439578 0.668265 ] [ 0.32447 0.560422 0.331735 ] [ 0.313047 0.927488 0.325567 ] [ 0.32447 0.939578 0.831735 ] [ 0.67553 0.060422 0.168265 ] [ 0.313047 0.572512 0.825567 ] [ 0.686953 0.427488 0.174433 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Pt" "Pt" "C" "C" "C" "C" "C" "C" "C" "C" "Br" "Br" "Br" "Br" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.31402318667 "source-unit" "angstrom" } "b" { "source-value" 9.26229115 "source-unit" "angstrom" } "c" { "source-value" 8.80648728099 "source-unit" "angstrom" } "beta" { "source-value" 106.709163637 "source-unit" "degree" } }