{ "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" [ [ 0.076327 0.027335 0.220535 ] [ 0.121086 0.459832 0.734522 ] [ 0.878914 0.540168 0.265478 ] [ 0.923673 0.972665 0.779465 ] [ 0.079636 0.285808 0.528307 ] [ 0.463769 0.225658 0.171793 ] [ 0.920364 0.714192 0.471693 ] [ 0.536231 0.774342 0.828207 ] [ 0.941068 0.640938 0.389612 ] [ 0.058932 0.359062 0.610388 ] [ 0.662827 0.864278 0.790577 ] [ 0.337173 0.135722 0.209423 ] [ 0.622364 0.809858 0.509606 ] [ 0.198549 0.075679 0.767648 ] [ 0.170242 0.56288 0.863021 ] [ 0.293234 0.560156 0.584812 ] [ 0.406822 0.318732 0.03042 ] [ 0.428749 0.338906 0.737176 ] [ 0.201348 0.431228 0.298463 ] [ 0.344486 0.925826 0.111908 ] [ 0.913564 0.33807 0.846436 ] [ 0.655514 0.074174 0.888092 ] [ 0.086436 0.66193 0.153564 ] [ 0.19063 0.933653 0.372577 ] [ 0.895944 0.166739 0.326245 ] [ 0.829758 0.43712 0.136979 ] [ 0.571251 0.661094 0.262824 ] [ 0.986302 0.137345 0.070418 ] [ 0.801451 0.924321 0.232352 ] [ 0.706766 0.439844 0.415188 ] [ 0.377636 0.190142 0.490394 ] [ 0.80937 0.066347 0.627423 ] [ 0.104056 0.833261 0.673755 ] [ 0.013698 0.862655 0.929582 ] [ 0.593178 0.681268 0.96958 ] [ 0.798652 0.568772 0.701537 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "S" "S" "S" "S" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.52529224057 "source-unit" "angstrom" } "b" { "source-value" 12.4293759869 "source-unit" "angstrom" } "c" { "source-value" 13.0025096727 "source-unit" "angstrom" } "alpha" { "source-value" 83.4085478869 "source-unit" "degree" } "beta" { "source-value" 78.4806075196 "source-unit" "degree" } "gamma" { "source-value" 82.409529322 "source-unit" "degree" } }