{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnna" } "basis-atom-coordinates" { "source-value" [ [ 0.813671 0.25 0.5 ] [ 0.686329 0.25 0 ] [ 0.186329 0.75 0.5 ] [ 0.313671 0.75 0 ] [ 0.641795 0.51147 0.404443 ] [ 0.641795 0.98853 0.595557 ] [ 0.858205 0.51147 0.095557 ] [ 0.858205 0.98853 0.904443 ] [ 0.358205 0.48853 0.595557 ] [ 0.358205 0.01147 0.404443 ] [ 0.141795 0.48853 0.904443 ] [ 0.141795 0.01147 0.095557 ] [ 0.75 0.002002 0.25 ] [ 0.75 0.497998 0.75 ] [ 0.25 0.997998 0.75 ] [ 0.25 0.502002 0.25 ] [ 0.000626 0.251548 0.337503 ] [ 0.000626 0.248452 0.662497 ] [ 0.499374 0.251548 0.162497 ] [ 0.499374 0.248452 0.837503 ] [ 0.999374 0.748452 0.662497 ] [ 0.999374 0.751548 0.337503 ] [ 0.500626 0.748452 0.837503 ] [ 0.500626 0.751548 0.162497 ] [ 0.500237 0.752602 0.295013 ] [ 0.500237 0.747398 0.704987 ] [ 0.999763 0.752602 0.204987 ] [ 0.999763 0.747398 0.795013 ] [ 0.499763 0.247398 0.704987 ] [ 0.499763 0.252602 0.295013 ] [ 0.000237 0.247398 0.795013 ] [ 0.000237 0.252602 0.204987 ] [ 0.851547 0.500633 0.597509 ] [ 0.851547 0.999367 0.402491 ] [ 0.648453 0.500633 0.902491 ] [ 0.648453 0.999367 0.097509 ] [ 0.148453 0.499367 0.402491 ] [ 0.148453 0.000633 0.597509 ] [ 0.351547 0.499367 0.097509 ] [ 0.351547 0.000633 0.902491 ] [ 0.322254 0.180639 0.513291 ] [ 0.322254 0.319361 0.486709 ] [ 0.177746 0.180639 0.986709 ] [ 0.177746 0.319361 0.013291 ] [ 0.677746 0.819361 0.486709 ] [ 0.677746 0.680639 0.513291 ] [ 0.822254 0.819361 0.013291 ] [ 0.822254 0.680639 0.986709 ] [ 0.316211 0.777627 0.337169 ] [ 0.316211 0.722373 0.662831 ] [ 0.183789 0.777627 0.162831 ] [ 0.183789 0.722373 0.837169 ] [ 0.683789 0.222373 0.662831 ] [ 0.683789 0.277627 0.337169 ] [ 0.816211 0.222373 0.837169 ] [ 0.816211 0.277627 0.162831 ] [ 0.535432 0.860869 0.245549 ] [ 0.535432 0.639131 0.754451 ] [ 0.964568 0.860869 0.254451 ] [ 0.964568 0.639131 0.745549 ] [ 0.464568 0.139131 0.754451 ] [ 0.464568 0.360869 0.245549 ] [ 0.035432 0.139131 0.745549 ] [ 0.035432 0.360869 0.254451 ] [ 0.689577 0.725709 0.334579 ] [ 0.689577 0.774291 0.665421 ] [ 0.810423 0.725709 0.165421 ] [ 0.810423 0.774291 0.834579 ] [ 0.310423 0.274291 0.665421 ] [ 0.310423 0.225709 0.334579 ] [ 0.189577 0.274291 0.834579 ] [ 0.189577 0.225709 0.165421 ] [ 0.460986 0.644477 0.24558 ] [ 0.460986 0.855523 0.75442 ] [ 0.039014 0.644477 0.25442 ] [ 0.039014 0.855523 0.74558 ] [ 0.539014 0.355523 0.75442 ] [ 0.539014 0.144477 0.24558 ] [ 0.960986 0.355523 0.74558 ] [ 0.960986 0.144477 0.25442 ] [ 0.985843 0.382453 0.60057 ] [ 0.985843 0.117547 0.39943 ] [ 0.514157 0.382453 0.89943 ] [ 0.514157 0.117547 0.10057 ] [ 0.014157 0.617547 0.39943 ] [ 0.014157 0.882453 0.60057 ] [ 0.485843 0.617547 0.10057 ] [ 0.485843 0.882453 0.89943 ] [ 0.996249 0.613915 0.601052 ] [ 0.996249 0.886085 0.398948 ] [ 0.503751 0.613915 0.898948 ] [ 0.503751 0.886085 0.101052 ] [ 0.003751 0.386085 0.398948 ] [ 0.003751 0.113915 0.601052 ] [ 0.496249 0.386085 0.101052 ] [ 0.496249 0.113915 0.898948 ] [ 0.728508 0.503353 0.536489 ] [ 0.728508 0.996647 0.463511 ] [ 0.771492 0.503353 0.963511 ] [ 0.771492 0.996647 0.036489 ] [ 0.271492 0.496647 0.463511 ] [ 0.271492 0.003353 0.536489 ] [ 0.228508 0.496647 0.036489 ] [ 0.228508 0.003353 0.963511 ] [ 0.7147 0.501005 0.657661 ] [ 0.7147 0.998995 0.342339 ] [ 0.7853 0.501005 0.842339 ] [ 0.7853 0.998995 0.157661 ] [ 0.2853 0.498995 0.342339 ] [ 0.2853 0.001005 0.657661 ] [ 0.2147 0.498995 0.157661 ] [ 0.2147 0.001005 0.842339 ] [ 0.406902 0.25 0.5 ] [ 0.093098 0.25 0 ] [ 0.593098 0.75 0.5 ] [ 0.906902 0.75 0 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 6.63132921 "source-unit" "angstrom" } "b" { "source-value" 10.9140941 "source-unit" "angstrom" } "c" { "source-value" 21.04297021 "source-unit" "angstrom" } }