{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.168018 0.750501 ] [ 0.5 0.192191 0.981575 ] [ 0 0.003653 0.864922 ] [ 0 0.999454 0.635046 ] [ 0 0.996347 0.364922 ] [ 0 0.000546 0.135046 ] [ 0.5 0.149187 0.519658 ] [ 0.5 0.807809 0.481575 ] [ 0.5 0.831982 0.250501 ] [ 0.5 0.850813 0.019658 ] [ 0 0.668018 0.750501 ] [ 0 0.692191 0.981575 ] [ 0.5 0.503653 0.864922 ] [ 0.5 0.499454 0.635046 ] [ 0.5 0.496347 0.364922 ] [ 0.5 0.500546 0.135046 ] [ 0 0.649187 0.519658 ] [ 0 0.307809 0.481575 ] [ 0 0.331982 0.250501 ] [ 0 0.350813 0.019658 ] [ 0.5 0.163222 0.330725 ] [ 0.5 0.168981 0.169806 ] [ 0.5 0.836778 0.830725 ] [ 0.5 0.831019 0.669806 ] [ 0 0.663222 0.330725 ] [ 0 0.668981 0.169806 ] [ 0 0.336778 0.830725 ] [ 0 0.331019 0.669806 ] [ 0 0.937016 0.999733 ] [ 0.229655 0.754084 0.380124 ] [ 0.739976 0.2359 0.114672 ] [ 0 0.812643 0.245135 ] [ 0.719886 0.092843 0.252444 ] [ 0.770345 0.754084 0.380124 ] [ 0.260024 0.2359 0.114672 ] [ 0.280114 0.092843 0.252444 ] [ 0.5 0.015042 0.389456 ] [ 0.5 0.006386 0.121248 ] [ 0.5 0.993614 0.621248 ] [ 0.5 0.984958 0.889456 ] [ 0.719886 0.907157 0.752444 ] [ 0.229655 0.245916 0.880124 ] [ 0.280114 0.907157 0.752444 ] [ 0.739976 0.7641 0.614672 ] [ 0 0.187357 0.745135 ] [ 0.770345 0.245916 0.880124 ] [ 0.260024 0.7641 0.614672 ] [ 0 0.062984 0.499733 ] [ 0.5 0.437016 0.999733 ] [ 0.729655 0.254084 0.380124 ] [ 0.239976 0.7359 0.114672 ] [ 0.5 0.312643 0.245135 ] [ 0.219886 0.592843 0.252444 ] [ 0.270345 0.254084 0.380124 ] [ 0.760024 0.7359 0.114672 ] [ 0.780114 0.592843 0.252444 ] [ 0 0.515042 0.389456 ] [ 0 0.506386 0.121248 ] [ 0 0.493614 0.621248 ] [ 0 0.484958 0.889456 ] [ 0.219886 0.407157 0.752444 ] [ 0.729655 0.745916 0.880124 ] [ 0.780114 0.407157 0.752444 ] [ 0.239976 0.2641 0.614672 ] [ 0.5 0.687357 0.745135 ] [ 0.270345 0.745916 0.880124 ] [ 0.760024 0.2641 0.614672 ] [ 0.5 0.562984 0.499733 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "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" "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" 6.15730537 "source-unit" "angstrom" } "b" { "source-value" 10.7133287 "source-unit" "angstrom" } "c" { "source-value" 18.33528405 "source-unit" "angstrom" } }