{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.127203 0 0.121588 ] [ 0.122485 0.5 0.595505 ] [ 0.877515 0.5 0.404495 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.257472 0.5 0.268355 ] [ 0.242528 0 0.731645 ] [ 0.372797 0.5 0.878412 ] [ 0.627203 0.5 0.121588 ] [ 0.622485 0 0.595505 ] [ 0.377515 0 0.404495 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0.757472 0 0.268355 ] [ 0.742528 0.5 0.731645 ] [ 0.872797 0 0.878412 ] [ 0.124511 0 0.418545 ] [ 0.124222 0.5 0.292805 ] [ 0.125721 0 0.824233 ] [ 0.374279 0.5 0.175767 ] [ 0.875778 0.5 0.707195 ] [ 0.875489 0 0.581455 ] [ 0.624511 0.5 0.418545 ] [ 0.624222 0 0.292805 ] [ 0.625721 0.5 0.824233 ] [ 0.874279 0 0.175767 ] [ 0.375778 0 0.707195 ] [ 0.375489 0.5 0.581455 ] [ 0 0.294786 0.5 ] [ 0 0.705214 0.5 ] [ 0.24674 0.198235 0.242216 ] [ 0 0.19254 0 ] [ 0.123463 0.5 0.91387 ] [ 0.876537 0.5 0.08613 ] [ 0.24674 0.801765 0.242216 ] [ 0 0.80746 0 ] [ 0.25326 0.301765 0.757784 ] [ 0.25326 0.698235 0.757784 ] [ 0.5 0.794786 0.5 ] [ 0.5 0.205214 0.5 ] [ 0.74674 0.698235 0.242216 ] [ 0.5 0.69254 0 ] [ 0.623463 0 0.91387 ] [ 0.376537 0 0.08613 ] [ 0.74674 0.301765 0.242216 ] [ 0.5 0.30746 0 ] [ 0.75326 0.801765 0.757784 ] [ 0.75326 0.198235 0.757784 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.92480154 "source-unit" "angstrom" } "b" { "source-value" 7.04557193 "source-unit" "angstrom" } "c" { "source-value" 6.54478787 "source-unit" "angstrom" } "beta" { "source-value" 117.55962469 "source-unit" "degree" } }