{ "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" [ [ 0.348224 0.700634 0.240486 ] [ 0.651776 0.299366 0.759514 ] [ 0 0 0 ] [ 0.336647 0.663869 0.75651 ] [ 0.663353 0.336131 0.24349 ] [ 0.853842 0.876109 0.602335 ] [ 0.146158 0.123891 0.397665 ] [ 0.080402 0.17135 0.683701 ] [ 0.919598 0.82865 0.316299 ] [ 0.931579 0.049845 0.722609 ] [ 0.403455 0.257371 0.073553 ] [ 0.596545 0.742629 0.926447 ] [ 0.890927 0.333434 0.127465 ] [ 0.109073 0.666566 0.872535 ] [ 0.632857 0.160753 0.375058 ] [ 0.367143 0.839247 0.624942 ] [ 0.722232 0.62727 0.383842 ] [ 0.277768 0.37273 0.616158 ] [ 0.068421 0.950155 0.277391 ] ] } "species" { "source-value" [ "Ca" "Ca" "Mg" "P" "P" "H" "H" "H" "H" "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" 5.51251907879 "source-unit" "angstrom" } "b" { "source-value" 5.77383842196 "source-unit" "angstrom" } "c" { "source-value" 6.88634883624 "source-unit" "angstrom" } "alpha" { "source-value" 107.642155779 "source-unit" "degree" } "beta" { "source-value" 97.0959191264 "source-unit" "degree" } "gamma" { "source-value" 108.735223156 "source-unit" "degree" } }