{ "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 0.988498 0.75 ] [ 0 0.011502 0.25 ] [ 0.992882 0.33389 0.908561 ] [ 0.007118 0.66611 0.091439 ] [ 0.992882 0.66611 0.408561 ] [ 0.007118 0.33389 0.591439 ] [ 0.5 0.488498 0.75 ] [ 0.5 0.511502 0.25 ] [ 0.492882 0.83389 0.908561 ] [ 0.507118 0.16611 0.091439 ] [ 0.492882 0.16611 0.408561 ] [ 0.507118 0.83389 0.591439 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.025255 0.664537 0.665962 ] [ 0.974745 0.335463 0.334038 ] [ 0.025255 0.335463 0.165962 ] [ 0.974745 0.664537 0.834038 ] [ 0.525255 0.164537 0.665962 ] [ 0.474745 0.835463 0.334038 ] [ 0.525255 0.835463 0.165962 ] [ 0.474745 0.164537 0.834038 ] [ 0.774979 0.907711 0.108088 ] [ 0 0.509402 0.75 ] [ 0.950116 0.179779 0.404071 ] [ 0.772434 0.738689 0.733347 ] [ 0.049884 0.179779 0.095929 ] [ 0.227566 0.738689 0.766653 ] [ 0.225021 0.092289 0.891912 ] [ 0.049884 0.820221 0.595929 ] [ 0.227566 0.261311 0.266653 ] [ 0 0.490598 0.25 ] [ 0.774979 0.092289 0.608088 ] [ 0.673309 0.092227 0.926059 ] [ 0.673309 0.907773 0.426059 ] [ 0.326691 0.907773 0.073941 ] [ 0.772434 0.261311 0.233347 ] [ 0.326691 0.092227 0.573941 ] [ 0.225021 0.907711 0.391912 ] [ 0.950116 0.820221 0.904071 ] [ 0.274979 0.407711 0.108088 ] [ 0.5 0.009402 0.75 ] [ 0.450116 0.679779 0.404071 ] [ 0.272434 0.238689 0.733347 ] [ 0.549884 0.679779 0.095929 ] [ 0.727566 0.238689 0.766653 ] [ 0.725021 0.592289 0.891912 ] [ 0.549884 0.320221 0.595929 ] [ 0.727566 0.761311 0.266653 ] [ 0.5 0.990598 0.25 ] [ 0.274979 0.592289 0.608088 ] [ 0.173309 0.592227 0.926059 ] [ 0.173309 0.407773 0.426059 ] [ 0.826691 0.407773 0.073941 ] [ 0.272434 0.761311 0.233347 ] [ 0.826691 0.592227 0.573941 ] [ 0.725021 0.407711 0.391912 ] [ 0.450116 0.320221 0.904071 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Sr" "Sr" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.10909680661 "source-unit" "angstrom" } "b" { "source-value" 10.4597201135 "source-unit" "angstrom" } "c" { "source-value" 15.0694575123 "source-unit" "angstrom" } "beta" { "source-value" 93.1117371029 "source-unit" "degree" } }