{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.748551 0.134704 0.71803 ] [ 0.251449 0.865296 0.28197 ] [ 0.248216 0.350605 0.937833 ] [ 0.751784 0.649395 0.062167 ] [ 0.249865 0.767422 0.832121 ] [ 0.750135 0.232578 0.167879 ] [ 0.441015 0.314882 0.338924 ] [ 0.055646 0.319375 0.338289 ] [ 0.949544 0.658806 0.659332 ] [ 0.558985 0.685118 0.661076 ] [ 0.247901 0.3895 0.378647 ] [ 0.75624 0.597941 0.613463 ] [ 0.24225 0.200251 0.936436 ] [ 0.75775 0.799749 0.063564 ] [ 0.268511 0.81897 0.688742 ] [ 0.750792 0.171175 0.306595 ] ] } "species" { "source-value" [ "Ba" "Ba" "H" "H" "H" "H" "H" "H" "H" "H" "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" 4.16636833774 "source-unit" "angstrom" } "b" { "source-value" 6.42792196158 "source-unit" "angstrom" } "c" { "source-value" 7.19083189579 "source-unit" "angstrom" } "alpha" { "source-value" 70.6770471561 "source-unit" "degree" } "beta" { "source-value" 89.405569368 "source-unit" "degree" } "gamma" { "source-value" 89.2840956724 "source-unit" "degree" } }