{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.243274 0.75433 ] [ 0 0.756726 0.24567 ] [ 0.5 0.743274 0.74567 ] [ 0.5 0.256726 0.25433 ] [ 0.259485 0 0 ] [ 0.240515 0.5 0.5 ] [ 0.740515 0 0 ] [ 0.759485 0.5 0.5 ] [ 0.237485 0.017785 0.36537 ] [ 0.237485 0.982215 0.63463 ] [ 0.262515 0.517785 0.13463 ] [ 0.262515 0.482215 0.86537 ] [ 0.762515 0.982215 0.63463 ] [ 0.762515 0.017785 0.36537 ] [ 0.737485 0.482215 0.86537 ] [ 0.737485 0.517785 0.13463 ] [ 0 0.205279 0.421829 ] [ 0 0.794721 0.578171 ] [ 0.5 0.705279 0.078171 ] [ 0.5 0.294721 0.921829 ] [ 0 0.28551 0.137669 ] [ 0 0.71449 0.862331 ] [ 0.5 0.78551 0.362331 ] [ 0.5 0.21449 0.637669 ] [ 0.234808 0.302044 0.018907 ] [ 0.234808 0.697956 0.981093 ] [ 0.265192 0.802044 0.481093 ] [ 0.265192 0.197956 0.518907 ] [ 0.765192 0.697956 0.981093 ] [ 0.765192 0.302044 0.018907 ] [ 0.734808 0.197956 0.518907 ] [ 0.734808 0.802044 0.481093 ] [ 0 0.072122 0.221099 ] [ 0 0.927878 0.778901 ] [ 0.5 0.572122 0.278901 ] [ 0.5 0.427878 0.721099 ] [ 0 0.45333 0.284405 ] [ 0 0.54667 0.715595 ] [ 0.5 0.95333 0.215595 ] [ 0.5 0.04667 0.784405 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Nb" "Nb" "Nb" "Nb" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.0562765 "source-unit" "angstrom" } "b" { "source-value" 8.74823093 "source-unit" "angstrom" } "c" { "source-value" 9.03444165 "source-unit" "angstrom" } }