{ "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 0 0 ] [ 0.5 0.5 0.5 ] [ 0.186617 0.841988 0.383507 ] [ 0.313383 0.341988 0.116493 ] [ 0.813383 0.158012 0.616493 ] [ 0.686617 0.658012 0.883507 ] [ 0.898384 0.499809 0.185631 ] [ 0.601616 0.999809 0.314369 ] [ 0.101616 0.500191 0.814369 ] [ 0.398384 0.000191 0.685631 ] [ 0.105804 0.645565 0.143211 ] [ 0.394196 0.145565 0.356789 ] [ 0.894196 0.354435 0.856789 ] [ 0.605804 0.854435 0.643211 ] [ 0.430503 0.439901 0.821639 ] [ 0.069497 0.939901 0.678361 ] [ 0.569497 0.560099 0.178361 ] [ 0.930503 0.060099 0.321639 ] [ 0.321217 0.814079 0.969076 ] [ 0.178783 0.314079 0.530924 ] [ 0.678783 0.185921 0.030924 ] [ 0.821217 0.685921 0.469076 ] [ 0.557106 0.91948 0.872522 ] [ 0.942894 0.41948 0.627478 ] [ 0.442894 0.08052 0.127478 ] [ 0.057106 0.58052 0.372522 ] [ 0.880857 0.779526 0.133957 ] [ 0.619143 0.279526 0.366043 ] [ 0.119143 0.220474 0.866043 ] [ 0.380857 0.720474 0.633957 ] [ 0.124564 0.780596 0.776331 ] [ 0.375436 0.280596 0.723669 ] [ 0.875436 0.219404 0.223669 ] [ 0.624564 0.719404 0.276331 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.93790886108 "source-unit" "angstrom" } "b" { "source-value" 13.94995109 "source-unit" "angstrom" } "c" { "source-value" 10.3953443606 "source-unit" "angstrom" } "beta" { "source-value" 90.1821373299 "source-unit" "degree" } }