{ "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" [ [ 0.459589 0.097418 0.751795 ] [ 0.040411 0.597418 0.748205 ] [ 0.540411 0.902582 0.248205 ] [ 0.959589 0.402582 0.251795 ] [ 0.952234 0.107981 0.560456 ] [ 0.547766 0.607981 0.939544 ] [ 0.047766 0.892019 0.439544 ] [ 0.452234 0.392019 0.060456 ] [ 0.427926 0.486225 0.257292 ] [ 0.072074 0.986225 0.242708 ] [ 0.572074 0.513775 0.742708 ] [ 0.927926 0.013775 0.757292 ] [ 0.189577 0.299998 0.971332 ] [ 0.310423 0.799998 0.528668 ] [ 0.810423 0.700002 0.028668 ] [ 0.689577 0.200002 0.471332 ] [ 0.674888 0.20609 0.04133 ] [ 0.825112 0.70609 0.45867 ] [ 0.325112 0.79391 0.95867 ] [ 0.174888 0.29391 0.54133 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "P" "P" "P" "P" "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" 7.16979181849 "source-unit" "angstrom" } "b" { "source-value" 8.12517151 "source-unit" "angstrom" } "c" { "source-value" 10.4325277448 "source-unit" "angstrom" } "beta" { "source-value" 91.1626036482 "source-unit" "degree" } }