{ "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" [ [ 0.908797 0.468484 0.419573 ] [ 0.408797 0.531516 0.080427 ] [ 0.091203 0.031516 0.919573 ] [ 0.591203 0.968484 0.580427 ] [ 0.091203 0.531516 0.580427 ] [ 0.591203 0.468484 0.919573 ] [ 0.908797 0.968484 0.080427 ] [ 0.408797 0.031516 0.419573 ] [ 0.856171 0.98852 0.444452 ] [ 0.356171 0.01148 0.055548 ] [ 0.143829 0.51148 0.944452 ] [ 0.643829 0.48852 0.555548 ] [ 0.143829 0.01148 0.555548 ] [ 0.643829 0.98852 0.944452 ] [ 0.856171 0.48852 0.055548 ] [ 0.356171 0.51148 0.444452 ] [ 0.032014 0.028341 0.425159 ] [ 0.532014 0.971659 0.074841 ] [ 0.967986 0.471659 0.925159 ] [ 0.467986 0.528341 0.574841 ] [ 0.967986 0.971659 0.574841 ] [ 0.467986 0.028341 0.925159 ] [ 0.032014 0.528341 0.074841 ] [ 0.532014 0.471659 0.425159 ] [ 0.980842 0.85947 0.435005 ] [ 0.480842 0.14053 0.064995 ] [ 0.019158 0.64053 0.935005 ] [ 0.519158 0.35947 0.564995 ] [ 0.019158 0.14053 0.564995 ] [ 0.519158 0.85947 0.935005 ] [ 0.980842 0.35947 0.064995 ] [ 0.480842 0.64053 0.435005 ] [ 0.776845 0.859273 0.273752 ] [ 0.276845 0.140727 0.226248 ] [ 0.223155 0.640727 0.773752 ] [ 0.723155 0.359273 0.726248 ] [ 0.223155 0.140727 0.726248 ] [ 0.723155 0.859273 0.773752 ] [ 0.776845 0.359273 0.226248 ] [ 0.276845 0.640727 0.273752 ] [ 0.707356 0.906373 0.356375 ] [ 0.207356 0.093627 0.143625 ] [ 0.292644 0.593627 0.856375 ] [ 0.792644 0.406373 0.643625 ] [ 0.292644 0.093627 0.643625 ] [ 0.792644 0.906373 0.856375 ] [ 0.707356 0.406373 0.143625 ] [ 0.207356 0.593627 0.356375 ] [ 0.819045 0.766613 0.350538 ] [ 0.319045 0.233387 0.149462 ] [ 0.180955 0.733387 0.850538 ] [ 0.680955 0.266613 0.649462 ] [ 0.180955 0.233387 0.649462 ] [ 0.680955 0.766613 0.850538 ] [ 0.819045 0.266613 0.149462 ] [ 0.319045 0.733387 0.350538 ] [ 0.862658 0.082485 0.260087 ] [ 0.362658 0.917515 0.239913 ] [ 0.137342 0.417515 0.760087 ] [ 0.637342 0.582485 0.739913 ] [ 0.137342 0.917515 0.739913 ] [ 0.637342 0.082485 0.760087 ] [ 0.862658 0.582485 0.239913 ] [ 0.362658 0.417515 0.260087 ] [ 0.973443 0.151454 0.325215 ] [ 0.473443 0.848546 0.174785 ] [ 0.026557 0.348546 0.825215 ] [ 0.526557 0.651454 0.674785 ] [ 0.026557 0.848546 0.674785 ] [ 0.526557 0.151454 0.825215 ] [ 0.973443 0.651454 0.174785 ] [ 0.473443 0.348546 0.325215 ] [ 0.798124 0.126746 0.344906 ] [ 0.298124 0.873254 0.155094 ] [ 0.201876 0.373254 0.844906 ] [ 0.701876 0.626746 0.655094 ] [ 0.201876 0.873254 0.655094 ] [ 0.701876 0.126746 0.844906 ] [ 0.798124 0.626746 0.155094 ] [ 0.298124 0.373254 0.344906 ] [ 0.035681 0.790908 0.303478 ] [ 0.535681 0.209092 0.196522 ] [ 0.964319 0.709092 0.803478 ] [ 0.464319 0.290908 0.696522 ] [ 0.964319 0.209092 0.696522 ] [ 0.464319 0.790908 0.803478 ] [ 0.035681 0.290908 0.196522 ] [ 0.535681 0.709092 0.303478 ] [ 0.120577 0.962872 0.301357 ] [ 0.620577 0.037128 0.198643 ] [ 0.879423 0.537128 0.801357 ] [ 0.379423 0.462872 0.698643 ] [ 0.879423 0.037128 0.698643 ] [ 0.379423 0.962872 0.801357 ] [ 0.120577 0.462872 0.198643 ] [ 0.620577 0.537128 0.301357 ] [ 0.94938 0.957428 0.418022 ] [ 0.44938 0.042572 0.081978 ] [ 0.05062 0.542572 0.918022 ] [ 0.55062 0.457428 0.581978 ] [ 0.05062 0.042572 0.581978 ] [ 0.55062 0.957428 0.918022 ] [ 0.94938 0.457428 0.081978 ] [ 0.44938 0.542572 0.418022 ] [ 0.79489 0.864283 0.329637 ] [ 0.29489 0.135717 0.170363 ] [ 0.20511 0.635717 0.829637 ] [ 0.70511 0.364283 0.670363 ] [ 0.20511 0.135717 0.670363 ] [ 0.70511 0.864283 0.829637 ] [ 0.79489 0.364283 0.170363 ] [ 0.29489 0.635717 0.329637 ] [ 0.884993 0.089213 0.315763 ] [ 0.384993 0.910787 0.184237 ] [ 0.115007 0.410787 0.815763 ] [ 0.615007 0.589213 0.684237 ] [ 0.115007 0.910787 0.684237 ] [ 0.615007 0.089213 0.815763 ] [ 0.884993 0.589213 0.184237 ] [ 0.384993 0.410787 0.315763 ] [ 0.033798 0.897727 0.307547 ] [ 0.533798 0.102273 0.192453 ] [ 0.966202 0.602273 0.807547 ] [ 0.466202 0.397727 0.692453 ] [ 0.966202 0.102273 0.692453 ] [ 0.466202 0.897727 0.807547 ] [ 0.033798 0.397727 0.192453 ] [ 0.533798 0.602273 0.307547 ] [ 0.915623 0.951972 0.341208 ] [ 0.415623 0.048028 0.158792 ] [ 0.084377 0.548028 0.841208 ] [ 0.584377 0.451972 0.658792 ] [ 0.084377 0.048028 0.658792 ] [ 0.584377 0.951972 0.841208 ] [ 0.915623 0.451972 0.158792 ] [ 0.415623 0.548028 0.341208 ] [ 0.759083 0.310592 0.450144 ] [ 0.259083 0.689408 0.049856 ] [ 0.240917 0.189408 0.950144 ] [ 0.740917 0.810592 0.549856 ] [ 0.240917 0.689408 0.549856 ] [ 0.740917 0.310592 0.950144 ] [ 0.759083 0.810592 0.049856 ] [ 0.259083 0.189408 0.450144 ] [ 0.062135 0.587777 0.471328 ] [ 0.562135 0.412223 0.028672 ] [ 0.937865 0.912223 0.971328 ] [ 0.437865 0.087777 0.528672 ] [ 0.937865 0.412223 0.528672 ] [ 0.437865 0.587777 0.971328 ] [ 0.062135 0.087777 0.028672 ] [ 0.562135 0.912223 0.471328 ] [ 0.777938 0.405486 0.340697 ] [ 0.277938 0.594514 0.159303 ] [ 0.222062 0.094514 0.840697 ] [ 0.722062 0.905486 0.659303 ] [ 0.222062 0.594514 0.659303 ] [ 0.722062 0.405486 0.840697 ] [ 0.777938 0.905486 0.159303 ] [ 0.277938 0.094514 0.340697 ] [ 0.039443 0.327641 0.391716 ] [ 0.539443 0.672359 0.108284 ] [ 0.960557 0.172359 0.891716 ] [ 0.460557 0.827641 0.608284 ] [ 0.960557 0.672359 0.608284 ] [ 0.460557 0.327641 0.891716 ] [ 0.039443 0.827641 0.108284 ] [ 0.539443 0.172359 0.391716 ] [ 0.752387 0.57811 0.455357 ] [ 0.252387 0.42189 0.044643 ] [ 0.247613 0.92189 0.955357 ] [ 0.747613 0.07811 0.544643 ] [ 0.247613 0.42189 0.544643 ] [ 0.747613 0.57811 0.955357 ] [ 0.752387 0.07811 0.044643 ] [ 0.252387 0.92189 0.455357 ] [ 0.965485 0.597541 0.344242 ] [ 0.465485 0.402459 0.155758 ] [ 0.034515 0.902459 0.844242 ] [ 0.534515 0.097541 0.655758 ] [ 0.034515 0.402459 0.655758 ] [ 0.534515 0.597541 0.844242 ] [ 0.965485 0.097541 0.155758 ] [ 0.465485 0.902459 0.344242 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "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" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 9.86683449 "source-unit" "angstrom" } "b" { "source-value" 10.16048489 "source-unit" "angstrom" } "c" { "source-value" 19.31917092 "source-unit" "angstrom" } }