{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ibca" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.5 0.141245 ] [ 0.75 0 0.858755 ] [ 0.25 0.5 0.858755 ] [ 0.25 0 0.141245 ] [ 0.25 0 0.897891 ] [ 0.25 0.5 0.102109 ] [ 0.75 0 0.102109 ] [ 0.75 0.5 0.897891 ] [ 0.25 0 0.641245 ] [ 0.25 0.5 0.358755 ] [ 0.75 0 0.358755 ] [ 0.75 0.5 0.641245 ] [ 0.75 0.5 0.397891 ] [ 0.75 0 0.602109 ] [ 0.25 0.5 0.602109 ] [ 0.25 0 0.397891 ] [ 0.219615 0.25 0 ] [ 0.5 0.036341 0.75 ] [ 0 0.963659 0.75 ] [ 0 0.463659 0.75 ] [ 0.5 0.536341 0.75 ] [ 0.719615 0.25 0 ] [ 0.780385 0.75 0 ] [ 0.280385 0.75 0 ] [ 0.719615 0.75 0.5 ] [ 0 0.536341 0.25 ] [ 0.5 0.463659 0.25 ] [ 0.5 0.963659 0.25 ] [ 0 0.036341 0.25 ] [ 0.219615 0.75 0.5 ] [ 0.280385 0.25 0.5 ] [ 0.780385 0.25 0.5 ] [ 0.65722 0.138572 0.757016 ] [ 0.15722 0.138572 0.242984 ] [ 0.34278 0.638572 0.757016 ] [ 0.15722 0.361428 0.757016 ] [ 0.34278 0.861428 0.242984 ] [ 0.84278 0.861428 0.757016 ] [ 0.65722 0.361428 0.242984 ] [ 0.84278 0.638572 0.242984 ] [ 0.113995 0.09713 0.003634 ] [ 0.386005 0.59713 0.996366 ] [ 0.113995 0.40287 0.996366 ] [ 0.386005 0.90287 0.003634 ] [ 0.886005 0.90287 0.996366 ] [ 0.613995 0.40287 0.003634 ] [ 0.886005 0.59713 0.003634 ] [ 0.613995 0.09713 0.996366 ] [ 0.323632 0.260508 0.085952 ] [ 0.176368 0.760508 0.914048 ] [ 0.323632 0.239492 0.914048 ] [ 0.176368 0.739492 0.085952 ] [ 0.676368 0.739492 0.914048 ] [ 0.823632 0.239492 0.085952 ] [ 0.676368 0.760508 0.085952 ] [ 0.823632 0.260508 0.914048 ] [ 0.50298 0.067353 0.164821 ] [ 0.99702 0.567353 0.835179 ] [ 0.50298 0.432647 0.835179 ] [ 0.99702 0.932647 0.164821 ] [ 0.49702 0.932647 0.835179 ] [ 0.00298 0.432647 0.164821 ] [ 0.49702 0.567353 0.164821 ] [ 0.00298 0.067353 0.835179 ] [ 0.15722 0.638572 0.257016 ] [ 0.65722 0.638572 0.742984 ] [ 0.84278 0.138572 0.257016 ] [ 0.65722 0.861428 0.257016 ] [ 0.84278 0.361428 0.742984 ] [ 0.34278 0.361428 0.257016 ] [ 0.15722 0.861428 0.742984 ] [ 0.34278 0.138572 0.742984 ] [ 0.613995 0.59713 0.503634 ] [ 0.886005 0.09713 0.496366 ] [ 0.613995 0.90287 0.496366 ] [ 0.886005 0.40287 0.503634 ] [ 0.386005 0.40287 0.496366 ] [ 0.113995 0.90287 0.503634 ] [ 0.386005 0.09713 0.503634 ] [ 0.113995 0.59713 0.496366 ] [ 0.823632 0.760508 0.585952 ] [ 0.676368 0.260508 0.414048 ] [ 0.823632 0.739492 0.414048 ] [ 0.676368 0.239492 0.585952 ] [ 0.176368 0.239492 0.414048 ] [ 0.323632 0.739492 0.585952 ] [ 0.176368 0.260508 0.585952 ] [ 0.323632 0.760508 0.414048 ] [ 0.00298 0.567353 0.664821 ] [ 0.49702 0.067353 0.335179 ] [ 0.00298 0.932647 0.335179 ] [ 0.49702 0.432647 0.664821 ] [ 0.99702 0.432647 0.335179 ] [ 0.50298 0.932647 0.664821 ] [ 0.99702 0.067353 0.664821 ] [ 0.50298 0.567353 0.335179 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.8044845957 "source-unit" "angstrom" } "b" { "source-value" 11.2806205431 "source-unit" "angstrom" } "c" { "source-value" 19.8804831269 "source-unit" "angstrom" } }