{ "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" [ [ 0.072833 0.909578 0.857587 ] [ 0.927167 0.090422 0.142413 ] [ 0.054596 0.723625 0.299933 ] [ 0.945404 0.276375 0.700067 ] [ 0.80463 0.693683 0.807631 ] [ 0.733892 0.499308 0.326866 ] [ 0.969804 0.745619 0.483415 ] [ 0.745187 0.830857 0.060083 ] [ 0.030196 0.254381 0.516585 ] [ 0.632671 0.932297 0.333153 ] [ 0.19537 0.306317 0.192369 ] [ 0.367329 0.067703 0.666847 ] [ 0.254813 0.169143 0.939917 ] [ 0.781138 0.258248 0.061096 ] [ 0.266108 0.500692 0.673134 ] [ 0.218862 0.741752 0.938904 ] [ 0.916832 0.108022 0.786771 ] [ 0.083168 0.891978 0.213229 ] ] } "species" { "source-value" [ "Ti" "Ti" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.63209561798 "source-unit" "angstrom" } "b" { "source-value" 8.18878031977 "source-unit" "angstrom" } "c" { "source-value" 11.2251505941 "source-unit" "angstrom" } "alpha" { "source-value" 108.503829941 "source-unit" "degree" } "beta" { "source-value" 91.3815561879 "source-unit" "degree" } "gamma" { "source-value" 113.716427512 "source-unit" "degree" } }