{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.517321 0.195097 0.211079 ] [ 0.982679 0.695097 0.788921 ] [ 0.009343 0.653854 0.900312 ] [ 0.010706 0.197721 0.336067 ] [ 0.179924 0.451922 0.834275 ] [ 0.320076 0.451922 0.334275 ] [ 0.522962 0.997947 0.256157 ] [ 0.953442 0.054131 0.429959 ] [ 0.977038 0.497947 0.743843 ] [ 0.711189 0.549362 0.291351 ] [ 0.022962 0.502053 0.256157 ] [ 0.453442 0.445869 0.429959 ] [ 0.509343 0.346146 0.599688 ] [ 0.017321 0.304903 0.211079 ] [ 0.490657 0.153854 0.099688 ] [ 0.046558 0.445869 0.929959 ] [ 0.837279 0.00552 0.596153 ] [ 0.509343 0.846146 0.900312 ] [ 0.546558 0.554131 0.570041 ] [ 0.010706 0.697721 0.163933 ] [ 0.453442 0.945869 0.070041 ] [ 0.990657 0.346146 0.099688 ] [ 0.989294 0.302279 0.836067 ] [ 0.337279 0.49448 0.596153 ] [ 0.162721 0.99448 0.403847 ] [ 0.982679 0.195097 0.711079 ] [ 0.679924 0.048078 0.834275 ] [ 0.477038 0.502053 0.756157 ] [ 0.989294 0.802279 0.663933 ] [ 0.211189 0.950638 0.291351 ] [ 0.522962 0.497947 0.243843 ] [ 0.662721 0.50552 0.403847 ] [ 0.679924 0.548078 0.665725 ] [ 0.489294 0.697721 0.663933 ] [ 0.022962 0.002053 0.243843 ] [ 0.046558 0.945869 0.570041 ] [ 0.990657 0.846146 0.400312 ] [ 0.017321 0.804903 0.288921 ] [ 0.510706 0.302279 0.336067 ] [ 0.517321 0.695097 0.288921 ] [ 0.820076 0.548078 0.165725 ] [ 0.711189 0.049362 0.208649 ] [ 0.009343 0.153854 0.599688 ] [ 0.162721 0.49448 0.096153 ] [ 0.788811 0.549362 0.791351 ] [ 0.490657 0.653854 0.400312 ] [ 0.179924 0.951922 0.665725 ] [ 0.820076 0.048078 0.334275 ] [ 0.477038 0.002053 0.743843 ] [ 0.546558 0.054131 0.929959 ] [ 0.837279 0.50552 0.903847 ] [ 0.337279 0.99448 0.903847 ] [ 0.211189 0.450638 0.208649 ] [ 0.662721 0.00552 0.096153 ] [ 0.482679 0.304903 0.711079 ] [ 0.320076 0.951922 0.165725 ] [ 0.288811 0.950638 0.791351 ] [ 0.489294 0.197721 0.836067 ] [ 0.953442 0.554131 0.070041 ] [ 0.510706 0.802279 0.163933 ] [ 0.788811 0.049362 0.708649 ] [ 0.977038 0.997947 0.756157 ] [ 0.482679 0.804903 0.788921 ] [ 0.288811 0.450638 0.708649 ] [ 0.529545 0.054826 0.836758 ] [ 0.060979 0.446794 0.212589 ] [ 0.470455 0.945174 0.163242 ] [ 0.060979 0.946794 0.287411 ] [ 0.560979 0.553206 0.287411 ] [ 0.970455 0.554826 0.163242 ] [ 0.560979 0.053206 0.212589 ] [ 0.029545 0.445174 0.836758 ] [ 0.439021 0.446794 0.712589 ] [ 0.939021 0.553206 0.787411 ] [ 0.939021 0.053206 0.712589 ] [ 0.029545 0.945174 0.663242 ] [ 0.439021 0.946794 0.787411 ] [ 0.470455 0.445174 0.336758 ] [ 0.529545 0.554826 0.663242 ] [ 0.970455 0.054826 0.336758 ] [ 0.977744 0.51674 0.89658 ] [ 0.477744 0.48326 0.60342 ] [ 0.522256 0.01674 0.10342 ] [ 0.022256 0.48326 0.10342 ] [ 0.022256 0.98326 0.39658 ] [ 0.522256 0.51674 0.39658 ] [ 0.477744 0.98326 0.89658 ] [ 0.977744 0.01674 0.60342 ] [ 0.519297 0.546802 0.891248 ] [ 0.019297 0.953198 0.891248 ] [ 0.480703 0.953198 0.391248 ] [ 0.775908 0.222545 0.486669 ] [ 0.724092 0.222545 0.986669 ] [ 0.224092 0.277455 0.986669 ] [ 0.775908 0.722545 0.013331 ] [ 0.980703 0.546802 0.391248 ] [ 0.275908 0.277455 0.486669 ] [ 0.224092 0.777455 0.513331 ] [ 0.275908 0.777455 0.013331 ] [ 0.019297 0.453198 0.608752 ] [ 0.980703 0.046802 0.108752 ] [ 0.480703 0.453198 0.108752 ] [ 0.519297 0.046802 0.608752 ] [ 0.724092 0.722545 0.513331 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "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" 7.28291383 "source-unit" "angstrom" } "b" { "source-value" 7.40342604 "source-unit" "angstrom" } "c" { "source-value" 22.51288398 "source-unit" "angstrom" } }