{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.119774 0.647012 0.063871 ] [ 0.352988 0.119774 0.936129 ] [ 0.389214 0.387713 0.946727 ] [ 0.110786 0.612287 0.803273 ] [ 0.36239 0.615306 0.679577 ] [ 0.612287 0.110786 0.696727 ] [ 0.889214 0.387713 0.803273 ] [ 0.889214 0.112287 0.946727 ] [ 0.610786 0.612287 0.946727 ] [ 0.380226 0.352988 0.686129 ] [ 0.852988 0.380226 0.936129 ] [ 0.389214 0.112287 0.803273 ] [ 0.380226 0.147012 0.063871 ] [ 0.387713 0.889214 0.696727 ] [ 0.63761 0.384694 0.679577 ] [ 0.887713 0.889214 0.053273 ] [ 0.352988 0.380226 0.813871 ] [ 0.115306 0.36239 0.929577 ] [ 0.852988 0.119774 0.813871 ] [ 0.110786 0.887713 0.946727 ] [ 0.86239 0.884694 0.679577 ] [ 0.119774 0.852988 0.686129 ] [ 0.647012 0.619774 0.813871 ] [ 0.384694 0.63761 0.820423 ] [ 0.147012 0.880226 0.813871 ] [ 0.619774 0.647012 0.686129 ] [ 0.880226 0.147012 0.686129 ] [ 0.615306 0.13761 0.929577 ] [ 0.647012 0.880226 0.936129 ] [ 0.13761 0.384694 0.070423 ] [ 0.115306 0.13761 0.820423 ] [ 0.619774 0.852988 0.063871 ] [ 0.387713 0.610786 0.053273 ] [ 0.384694 0.86239 0.929577 ] [ 0.63761 0.115306 0.070423 ] [ 0.36239 0.884694 0.070423 ] [ 0.147012 0.619774 0.936129 ] [ 0.112287 0.389214 0.696727 ] [ 0.615306 0.36239 0.820423 ] [ 0.880226 0.352988 0.063871 ] [ 0.884694 0.86239 0.820423 ] [ 0.887713 0.610786 0.696727 ] [ 0.13761 0.115306 0.679577 ] [ 0.610786 0.887713 0.803273 ] [ 0.884694 0.63761 0.929577 ] [ 0.112287 0.110786 0.053273 ] [ 0.612287 0.389214 0.053273 ] [ 0.86239 0.615306 0.070423 ] [ 0.619774 0.147012 0.563871 ] [ 0.852988 0.619774 0.436129 ] [ 0.889214 0.887713 0.446727 ] [ 0.610786 0.112287 0.303273 ] [ 0.86239 0.115306 0.179577 ] [ 0.112287 0.610786 0.196727 ] [ 0.389214 0.887713 0.303273 ] [ 0.389214 0.612287 0.446727 ] [ 0.110786 0.112287 0.446727 ] [ 0.880226 0.852988 0.186129 ] [ 0.352988 0.880226 0.436129 ] [ 0.889214 0.612287 0.303273 ] [ 0.880226 0.647012 0.563871 ] [ 0.887713 0.389214 0.196727 ] [ 0.13761 0.884694 0.179577 ] [ 0.387713 0.389214 0.553273 ] [ 0.852988 0.880226 0.313871 ] [ 0.615306 0.86239 0.429577 ] [ 0.352988 0.619774 0.313871 ] [ 0.610786 0.387713 0.446727 ] [ 0.36239 0.384694 0.179577 ] [ 0.619774 0.352988 0.186129 ] [ 0.147012 0.119774 0.313871 ] [ 0.884694 0.13761 0.320423 ] [ 0.647012 0.380226 0.313871 ] [ 0.119774 0.147012 0.186129 ] [ 0.380226 0.647012 0.186129 ] [ 0.115306 0.63761 0.429577 ] [ 0.147012 0.380226 0.436129 ] [ 0.63761 0.884694 0.570423 ] [ 0.615306 0.63761 0.320423 ] [ 0.119774 0.352988 0.563871 ] [ 0.887713 0.110786 0.553273 ] [ 0.884694 0.36239 0.429577 ] [ 0.13761 0.615306 0.570423 ] [ 0.86239 0.384694 0.570423 ] [ 0.647012 0.119774 0.436129 ] [ 0.612287 0.889214 0.196727 ] [ 0.115306 0.86239 0.320423 ] [ 0.380226 0.852988 0.563871 ] [ 0.384694 0.36239 0.320423 ] [ 0.387713 0.110786 0.196727 ] [ 0.63761 0.615306 0.179577 ] [ 0.110786 0.387713 0.303273 ] [ 0.384694 0.13761 0.429577 ] [ 0.612287 0.610786 0.553273 ] [ 0.112287 0.889214 0.553273 ] [ 0.36239 0.115306 0.570423 ] [ 0.751506 0.505504 0.002081 ] [ 0.5 0 0.874445 ] [ 0.994496 0.748494 0.997919 ] [ 0.254297 0.25 0.875 ] [ 0.745703 0.75 0.875 ] [ 0.248494 0.005504 0.747919 ] [ 0.25 0.754297 0.625 ] [ 0.5 0.5 0.875555 ] [ 0.494496 0.748494 0.752081 ] [ 0.005504 0.251506 0.997919 ] [ 0.994496 0.751506 0.752081 ] [ 0.754297 0.25 0.875 ] [ 0.505504 0.248494 0.997919 ] [ 0.751506 0.994496 0.747919 ] [ 0.5 0.5 0.124445 ] [ 0.251506 0.994496 0.002081 ] [ 0.505504 0.251506 0.752081 ] [ 0.25 0.254297 0.625 ] [ 0.245703 0.75 0.875 ] [ 0 0.5 0.625555 ] [ 0 0 0.875555 ] [ 0.248494 0.494496 0.002081 ] [ 0.75 0.245703 0.625 ] [ 0.494496 0.751506 0.997919 ] [ 0.005504 0.248494 0.752081 ] [ 0.5 0 0.625555 ] [ 0.748494 0.494496 0.747919 ] [ 0.748494 0.005504 0.002081 ] [ 0 0.5 0.874445 ] [ 0.75 0.745703 0.625 ] [ 0.251506 0.505504 0.747919 ] [ 0 0 0.124445 ] [ 0.251506 0.005504 0.502081 ] [ 0 0.5 0.374445 ] [ 0.494496 0.248494 0.497919 ] [ 0.754297 0.75 0.375 ] [ 0.245703 0.25 0.375 ] [ 0.748494 0.505504 0.247919 ] [ 0.75 0.254297 0.125 ] [ 0 0 0.375555 ] [ 0.994496 0.248494 0.252081 ] [ 0.505504 0.751506 0.497919 ] [ 0.494496 0.251506 0.252081 ] [ 0.254297 0.75 0.375 ] [ 0.005504 0.748494 0.497919 ] [ 0.251506 0.494496 0.247919 ] [ 0 0 0.624445 ] [ 0.751506 0.494496 0.502081 ] [ 0.005504 0.751506 0.252081 ] [ 0.75 0.754297 0.125 ] [ 0.745703 0.25 0.375 ] [ 0.5 0 0.125555 ] [ 0.5 0.5 0.375555 ] [ 0.748494 0.994496 0.502081 ] [ 0.25 0.745703 0.125 ] [ 0.994496 0.251506 0.497919 ] [ 0.505504 0.748494 0.252081 ] [ 0 0.5 0.125555 ] [ 0.248494 0.994496 0.247919 ] [ 0.248494 0.505504 0.502081 ] [ 0.5 0 0.374445 ] [ 0.25 0.245703 0.125 ] [ 0.751506 0.005504 0.247919 ] [ 0.5 0.5 0.624445 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.9040922971 "source-unit" "angstrom" } "c" { "source-value" 23.9336835527 "source-unit" "angstrom" } }