{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.162661 0.144636 0.339557 ] [ 0.837339 0.644636 0.160443 ] [ 0.837339 0.855364 0.660443 ] [ 0.162661 0.355364 0.839557 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5859 0.11447 0.266637 ] [ 0.4141 0.61447 0.233363 ] [ 0.4141 0.88553 0.733363 ] [ 0.5859 0.38553 0.766637 ] [ 0.840909 0.063221 0.889941 ] [ 0.159091 0.563221 0.610059 ] [ 0.159091 0.936779 0.110059 ] [ 0.840909 0.436779 0.389941 ] [ 0.472191 0.193966 0.127351 ] [ 0.527809 0.693966 0.372649 ] [ 0.527809 0.806034 0.872649 ] [ 0.472191 0.306034 0.627351 ] [ 0.837619 0.145348 0.034674 ] [ 0.162381 0.645348 0.465326 ] [ 0.162381 0.854652 0.965326 ] [ 0.837619 0.354652 0.534674 ] [ 0.595151 0.877645 0.262098 ] [ 0.404849 0.377645 0.237902 ] [ 0.404849 0.122355 0.737902 ] [ 0.595151 0.622355 0.762098 ] [ 0.831065 0.916352 0.224102 ] [ 0.168935 0.416352 0.275898 ] [ 0.168935 0.083648 0.775898 ] [ 0.831065 0.583648 0.724102 ] [ 0.224861 0.857138 0.418004 ] [ 0.775139 0.357138 0.081996 ] [ 0.775139 0.142862 0.581996 ] [ 0.224861 0.642862 0.918004 ] [ 0.453062 0.120321 0.170806 ] [ 0.546938 0.620321 0.329194 ] [ 0.546938 0.879679 0.829194 ] [ 0.453062 0.379679 0.670806 ] [ 0.670989 0.891506 0.174756 ] [ 0.329011 0.391506 0.325244 ] [ 0.329011 0.108494 0.825244 ] [ 0.670989 0.608494 0.674756 ] [ 0.805408 0.068771 0.994584 ] [ 0.194592 0.568771 0.505416 ] [ 0.194592 0.931229 0.005416 ] [ 0.805408 0.431229 0.494584 ] [ 0.195709 0.889032 0.575946 ] [ 0.804291 0.389032 0.924054 ] [ 0.804291 0.110968 0.424054 ] [ 0.195709 0.610968 0.075946 ] [ 0.135688 0.947565 0.303259 ] [ 0.864312 0.447565 0.196741 ] [ 0.864312 0.052435 0.696741 ] [ 0.135688 0.552435 0.803259 ] [ 0.476691 0.836274 0.42563 ] [ 0.523309 0.336274 0.07437 ] [ 0.523309 0.163726 0.57437 ] [ 0.476691 0.663726 0.92563 ] [ 0.085437 0.756663 0.363384 ] [ 0.914563 0.256663 0.136616 ] [ 0.914563 0.243337 0.636616 ] [ 0.085437 0.743337 0.863384 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ni" "Ni" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "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" 5.94470009001 "source-unit" "angstrom" } "b" { "source-value" 12.19463323 "source-unit" "angstrom" } "c" { "source-value" 8.7575042991 "source-unit" "angstrom" } "beta" { "source-value" 104.053582943 "source-unit" "degree" } }