{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.993768 0.75 ] [ 0 0.006232 0.25 ] [ 0.5 0.493768 0.75 ] [ 0.5 0.506232 0.25 ] [ 0.223492 0.162579 0.151001 ] [ 0 0.266852 0.25 ] [ 0.223492 0.837421 0.651001 ] [ 0 0.50693 0.25 ] [ 0 0.49307 0.75 ] [ 0.776508 0.837421 0.848999 ] [ 0 0.733148 0.75 ] [ 0.776508 0.162579 0.348999 ] [ 0.723492 0.662579 0.151001 ] [ 0.5 0.766852 0.25 ] [ 0.723492 0.337421 0.651001 ] [ 0.5 0.00693 0.25 ] [ 0.5 0.99307 0.75 ] [ 0.276508 0.337421 0.848999 ] [ 0.5 0.233148 0.75 ] [ 0.276508 0.662579 0.348999 ] [ 0.226521 0.889778 0.109362 ] [ 0.226521 0.110222 0.609362 ] [ 0 0.278014 0.75 ] [ 0.773479 0.110222 0.890638 ] [ 0 0.721986 0.25 ] [ 0.773479 0.889778 0.390638 ] [ 0.726521 0.389778 0.109362 ] [ 0.726521 0.610222 0.609362 ] [ 0.5 0.778014 0.75 ] [ 0.273479 0.610222 0.890638 ] [ 0.5 0.221986 0.25 ] [ 0.273479 0.389778 0.390638 ] [ 0.226697 0.178341 0.781416 ] [ 0.043548 0.789367 0.448193 ] [ 0.633586 0.106797 0.84173 ] [ 0.366414 0.106797 0.65827 ] [ 0.09612 0.63682 0.258358 ] [ 0.85748 0.842729 0.618358 ] [ 0.85748 0.157271 0.118358 ] [ 0.14252 0.842729 0.881642 ] [ 0.09612 0.36318 0.758358 ] [ 0.90388 0.36318 0.741642 ] [ 0.633586 0.893203 0.34173 ] [ 0.825665 0.997303 0.903673 ] [ 0.174335 0.002697 0.096327 ] [ 0.226697 0.821659 0.281416 ] [ 0.773303 0.178341 0.718584 ] [ 0.825665 0.002697 0.403673 ] [ 0.14252 0.157271 0.381642 ] [ 0.956452 0.210633 0.551807 ] [ 0.90388 0.63682 0.241642 ] [ 0.174335 0.997303 0.596327 ] [ 0.956452 0.789367 0.051807 ] [ 0.043548 0.210633 0.948193 ] [ 0.366414 0.893203 0.15827 ] [ 0.773303 0.821659 0.218584 ] [ 0.726697 0.678341 0.781416 ] [ 0.543548 0.289367 0.448193 ] [ 0.133586 0.606797 0.84173 ] [ 0.866414 0.606797 0.65827 ] [ 0.59612 0.13682 0.258358 ] [ 0.35748 0.342729 0.618358 ] [ 0.35748 0.657271 0.118358 ] [ 0.64252 0.342729 0.881642 ] [ 0.59612 0.86318 0.758358 ] [ 0.40388 0.86318 0.741642 ] [ 0.133586 0.393203 0.34173 ] [ 0.325665 0.497303 0.903673 ] [ 0.674335 0.502697 0.096327 ] [ 0.726697 0.321659 0.281416 ] [ 0.273303 0.678341 0.718584 ] [ 0.325665 0.502697 0.403673 ] [ 0.64252 0.657271 0.381642 ] [ 0.456452 0.710633 0.551807 ] [ 0.40388 0.13682 0.241642 ] [ 0.674335 0.497303 0.596327 ] [ 0.456452 0.289367 0.051807 ] [ 0.543548 0.710633 0.948193 ] [ 0.866414 0.393203 0.15827 ] [ 0.273303 0.321659 0.218584 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 12.56459353 "source-unit" "angstrom" } "b" { "source-value" 12.59488499 "source-unit" "angstrom" } "c" { "source-value" 7.35476522 "source-unit" "angstrom" } "beta" { "source-value" 121.22202653 "source-unit" "degree" } }