{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.26614 0.618835 0.039544 ] [ 0.672798 0.474118 0.139396 ] [ 0.041946 0.860664 0.428779 ] [ 0.531132 0.856042 0.190143 ] [ 0.958054 0.360664 0.071221 ] [ 0.458054 0.139336 0.928779 ] [ 0.360031 0.220596 0.618652 ] [ 0.87539 0.261858 0.629927 ] [ 0.763824 0.617747 0.937999 ] [ 0.37539 0.261858 0.870073 ] [ 0.031132 0.856042 0.309857 ] [ 0.87539 0.238142 0.129927 ] [ 0.612726 0.224094 0.51633 ] [ 0.672798 0.025882 0.639396 ] [ 0.257185 0.619588 0.681752 ] [ 0.139969 0.720596 0.618652 ] [ 0.366486 0.718439 0.262699 ] [ 0.046169 0.401862 0.704008 ] [ 0.098881 0.422529 0.902871 ] [ 0.242815 0.119588 0.681752 ] [ 0.360031 0.279404 0.118652 ] [ 0.025133 0.105931 0.044003 ] [ 0.252828 0.379969 0.698547 ] [ 0.453831 0.598138 0.204008 ] [ 0.76614 0.881165 0.960456 ] [ 0.098881 0.077471 0.402871 ] [ 0.247172 0.620031 0.198547 ] [ 0.887274 0.775906 0.01633 ] [ 0.531132 0.643958 0.690143 ] [ 0.974867 0.605931 0.455997 ] [ 0.112726 0.275906 0.48367 ] [ 0.474867 0.894069 0.544003 ] [ 0.974867 0.894069 0.955997 ] [ 0.12461 0.738142 0.370073 ] [ 0.76614 0.618835 0.460456 ] [ 0.247172 0.879969 0.698547 ] [ 0.598881 0.422529 0.597129 ] [ 0.633514 0.281561 0.737301 ] [ 0.901119 0.577471 0.097129 ] [ 0.827202 0.974118 0.139396 ] [ 0.639969 0.779404 0.381348 ] [ 0.23386 0.118835 0.039544 ] [ 0.133514 0.281561 0.762699 ] [ 0.639969 0.720596 0.881348 ] [ 0.860031 0.220596 0.881348 ] [ 0.736176 0.382253 0.437999 ] [ 0.139969 0.779404 0.118652 ] [ 0.26614 0.881165 0.539544 ] [ 0.046169 0.098138 0.204008 ] [ 0.953831 0.901862 0.795992 ] [ 0.172798 0.025882 0.860604 ] [ 0.468868 0.143958 0.809857 ] [ 0.242815 0.380412 0.181752 ] [ 0.401119 0.922529 0.902871 ] [ 0.387274 0.724094 0.98367 ] [ 0.742815 0.119588 0.818248 ] [ 0.546169 0.098138 0.295992 ] [ 0.546169 0.401862 0.795992 ] [ 0.453831 0.901862 0.704008 ] [ 0.752828 0.379969 0.801453 ] [ 0.263824 0.617747 0.562001 ] [ 0.525133 0.394069 0.955997 ] [ 0.763824 0.882253 0.437999 ] [ 0.387274 0.775906 0.48367 ] [ 0.73386 0.118835 0.460456 ] [ 0.252828 0.120031 0.198547 ] [ 0.958054 0.139336 0.571221 ] [ 0.968868 0.143958 0.690143 ] [ 0.133514 0.218439 0.262699 ] [ 0.366486 0.781561 0.762699 ] [ 0.612726 0.275906 0.01633 ] [ 0.257185 0.880412 0.181752 ] [ 0.747172 0.620031 0.301453 ] [ 0.031132 0.643958 0.809857 ] [ 0.757185 0.880412 0.318248 ] [ 0.953831 0.598138 0.295992 ] [ 0.401119 0.577471 0.402871 ] [ 0.757185 0.619588 0.818248 ] [ 0.327202 0.525882 0.860604 ] [ 0.327202 0.974118 0.360604 ] [ 0.236176 0.382253 0.062001 ] [ 0.458054 0.360664 0.428779 ] [ 0.541946 0.860664 0.071221 ] [ 0.598881 0.077471 0.097129 ] [ 0.474867 0.605931 0.044003 ] [ 0.112726 0.224094 0.98367 ] [ 0.541946 0.639336 0.571221 ] [ 0.866486 0.781561 0.737301 ] [ 0.736176 0.117747 0.937999 ] [ 0.62461 0.761858 0.629927 ] [ 0.73386 0.381165 0.960456 ] [ 0.633514 0.218439 0.237301 ] [ 0.866486 0.718439 0.237301 ] [ 0.525133 0.105931 0.455997 ] [ 0.887274 0.724094 0.51633 ] [ 0.12461 0.761858 0.870073 ] [ 0.752828 0.120031 0.301453 ] [ 0.025133 0.394069 0.544003 ] [ 0.041946 0.639336 0.928779 ] [ 0.37539 0.238142 0.370073 ] [ 0.742815 0.380412 0.318248 ] [ 0.23386 0.381165 0.539544 ] [ 0.236176 0.117747 0.562001 ] [ 0.62461 0.738142 0.129927 ] [ 0.827202 0.525882 0.639396 ] [ 0.747172 0.879969 0.801453 ] [ 0.468868 0.356042 0.309857 ] [ 0.263824 0.882253 0.062001 ] [ 0.860031 0.279404 0.381348 ] [ 0.968868 0.356042 0.190143 ] [ 0.901119 0.922529 0.597129 ] [ 0.172798 0.474118 0.360604 ] [ 0.123766 0.333421 0.541324 ] [ 0.376234 0.666579 0.041324 ] [ 0.876234 0.833421 0.958676 ] [ 0.639528 0.336808 0.796593 ] [ 0.360472 0.663192 0.203407 ] [ 0.749565 0.827582 0.378765 ] [ 0.123766 0.166579 0.041324 ] [ 0.468202 0.303544 0.370739 ] [ 0.249565 0.827582 0.121235 ] [ 0.531798 0.696456 0.629261 ] [ 0.623766 0.166579 0.458676 ] [ 0.968202 0.303544 0.129261 ] [ 0.750435 0.327582 0.378765 ] [ 0.860472 0.663192 0.296593 ] [ 0.031798 0.696456 0.870739 ] [ 0.876234 0.666579 0.458676 ] [ 0.531798 0.803544 0.129261 ] [ 0.139528 0.336808 0.703407 ] [ 0.860472 0.836808 0.796593 ] [ 0.749565 0.672418 0.878765 ] [ 0.139528 0.163192 0.203407 ] [ 0.376234 0.833421 0.541324 ] [ 0.750435 0.172418 0.878765 ] [ 0.360472 0.836808 0.703407 ] [ 0.250435 0.327582 0.121235 ] [ 0.249565 0.672418 0.621235 ] [ 0.623766 0.333421 0.958676 ] [ 0.031798 0.803544 0.370739 ] [ 0.468202 0.196456 0.870739 ] [ 0.250435 0.172418 0.621235 ] [ 0.968202 0.196456 0.629261 ] [ 0.639528 0.163192 0.296593 ] [ 0.120373 0.240256 0.123646 ] [ 0.879627 0.759744 0.876354 ] [ 0.879627 0.740256 0.376354 ] [ 0.379627 0.740256 0.123646 ] [ 0.620373 0.259744 0.876354 ] [ 0.620373 0.240256 0.376354 ] [ 0.120373 0.259744 0.623646 ] [ 0.379627 0.759744 0.623646 ] [ 0.389269 0.587915 0.825978 ] [ 0.517609 0.596417 0.402472 ] [ 0.017609 0.903583 0.597528 ] [ 0.110731 0.087915 0.825978 ] [ 0.251507 0.056546 0.405115 ] [ 0.248493 0.943454 0.905115 ] [ 0.389269 0.912085 0.325978 ] [ 0.517609 0.903583 0.902472 ] [ 0.982391 0.403583 0.902472 ] [ 0.248493 0.556546 0.405115 ] [ 0.482391 0.096417 0.097528 ] [ 0.748493 0.556546 0.094885 ] [ 0.482391 0.403583 0.597528 ] [ 0.889269 0.587915 0.674022 ] [ 0.017609 0.596417 0.097528 ] [ 0.110731 0.412085 0.325978 ] [ 0.748493 0.943454 0.594885 ] [ 0.751507 0.443454 0.594885 ] [ 0.251507 0.443454 0.905115 ] [ 0.982391 0.096417 0.402472 ] [ 0.751507 0.056546 0.094885 ] [ 0.610731 0.087915 0.674022 ] [ 0.610731 0.412085 0.174022 ] [ 0.889269 0.912085 0.174022 ] ] } "species" { "source-value" [ "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" "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" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.61498223 "source-unit" "angstrom" } "b" { "source-value" 11.4171958 "source-unit" "angstrom" } "c" { "source-value" 15.09296199 "source-unit" "angstrom" } }