{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pna2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.858692 0.503058 0.973573 ] [ 0.141308 0.003058 0.026427 ] [ 0.358692 0.003058 0.526427 ] [ 0.641308 0.503058 0.473573 ] [ 0.032513 0.177898 0.748525 ] [ 0.967487 0.677898 0.251475 ] [ 0.532513 0.677898 0.751475 ] [ 0.467487 0.177898 0.248525 ] [ 0.017846 0.507654 0.718002 ] [ 0.982154 0.007654 0.281998 ] [ 0.517846 0.007654 0.781998 ] [ 0.482154 0.507654 0.218002 ] [ 0.350772 0.421504 0.65748 ] [ 0.649228 0.921504 0.34252 ] [ 0.850772 0.921504 0.84252 ] [ 0.149228 0.421504 0.15748 ] [ 0.120266 0.518808 0.520108 ] [ 0.879734 0.018808 0.479892 ] [ 0.620266 0.018808 0.979892 ] [ 0.379734 0.518808 0.020108 ] [ 0.46394 0.213744 0.703281 ] [ 0.53606 0.713744 0.296719 ] [ 0.96394 0.713744 0.796719 ] [ 0.03606 0.213744 0.203281 ] [ 0.708753 0.373002 0.71522 ] [ 0.291247 0.873002 0.28478 ] [ 0.208753 0.873002 0.78478 ] [ 0.791247 0.373002 0.21522 ] [ 0.160939 0.52057 0.353454 ] [ 0.839061 0.02057 0.646546 ] [ 0.660939 0.02057 0.146546 ] [ 0.339061 0.52057 0.853454 ] [ 0.701469 0.663304 0.078579 ] [ 0.298531 0.163304 0.921421 ] [ 0.201469 0.163304 0.421421 ] [ 0.798531 0.663304 0.578579 ] [ 0.831224 0.768661 0.026395 ] [ 0.168776 0.268661 0.973605 ] [ 0.331224 0.268661 0.473605 ] [ 0.668776 0.768661 0.526395 ] [ 0.705142 0.266392 0.906175 ] [ 0.294858 0.766392 0.093825 ] [ 0.205142 0.766392 0.593825 ] [ 0.794858 0.266392 0.406175 ] [ 0.663744 0.254472 0.031126 ] [ 0.336256 0.754472 0.968874 ] [ 0.163744 0.754472 0.468874 ] [ 0.836256 0.254472 0.531126 ] [ 0.984211 0.550564 0.601619 ] [ 0.015789 0.050564 0.398381 ] [ 0.484211 0.050564 0.898381 ] [ 0.515789 0.550564 0.101619 ] [ 0.923284 0.594921 0.794179 ] [ 0.076716 0.094921 0.205821 ] [ 0.423284 0.094921 0.705821 ] [ 0.576716 0.594921 0.294179 ] [ 0.318788 0.29036 0.666171 ] [ 0.681212 0.79036 0.333829 ] [ 0.818788 0.79036 0.833829 ] [ 0.181212 0.29036 0.166171 ] [ 0.294937 0.455628 0.541927 ] [ 0.705063 0.955628 0.458073 ] [ 0.794937 0.955628 0.958073 ] [ 0.205063 0.455628 0.041927 ] [ 0.233815 0.489019 0.737766 ] [ 0.766185 0.989019 0.262234 ] [ 0.733815 0.989019 0.762234 ] [ 0.266185 0.489019 0.237766 ] [ 0.907908 0.394693 0.736305 ] [ 0.092092 0.894693 0.263695 ] [ 0.407908 0.894693 0.763695 ] [ 0.592092 0.394693 0.236305 ] [ 0.570439 0.45091 0.672899 ] [ 0.429561 0.95091 0.327101 ] [ 0.070439 0.95091 0.827101 ] [ 0.929561 0.45091 0.172899 ] [ 0.075011 0.5576 0.414382 ] [ 0.924989 0.0576 0.585618 ] [ 0.575011 0.0576 0.085618 ] [ 0.424989 0.5576 0.914382 ] [ 0.653801 0.254739 0.739242 ] [ 0.346199 0.754739 0.260758 ] [ 0.153801 0.754739 0.760758 ] [ 0.846199 0.254739 0.239242 ] [ 0.841241 0.695246 0.069194 ] [ 0.158759 0.195246 0.930806 ] [ 0.341241 0.195246 0.430806 ] [ 0.658759 0.695246 0.569194 ] [ 0.712499 0.310152 0.975882 ] [ 0.287501 0.810152 0.024118 ] [ 0.212499 0.810152 0.524118 ] [ 0.787501 0.310152 0.475882 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.57108694 "source-unit" "angstrom" } "b" { "source-value" 11.27269876 "source-unit" "angstrom" } "c" { "source-value" 12.11974263 "source-unit" "angstrom" } }