{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.920657 0.405445 0.833995 ] [ 0.58862 0.070542 0.16733 ] [ 0.254643 0.741443 0.501822 ] [ 0.743991 0.253415 0.497024 ] [ 0.412397 0.921947 0.831189 ] [ 0.079198 0.586773 0.164678 ] [ 0.000097 0.999168 0.999807 ] [ 0.831618 0.831363 0.665832 ] [ 0.165277 0.165295 0.333482 ] [ 0.664748 0.664319 0.332121 ] [ 0.332876 0.332224 0.666175 ] [ 0.499637 0.498604 0.99939 ] [ 0.346177 0.456634 0.324465 ] [ 0.472043 0.975562 0.336544 ] [ 0.013585 0.121914 0.655721 ] [ 0.736061 0.718479 0.501056 ] [ 0.927612 0.948278 0.833988 ] [ 0.13977 0.643615 0.668653 ] [ 0.184595 0.693688 0.992467 ] [ 0.696023 0.809842 0.990226 ] [ 0.593351 0.613673 0.166376 ] [ 0.402703 0.384709 0.831793 ] [ 0.304364 0.188176 0.011734 ] [ 0.810944 0.302319 0.002959 ] [ 0.856874 0.352332 0.326477 ] [ 0.068682 0.052675 0.16579 ] [ 0.26063 0.280698 0.498552 ] [ 0.989086 0.875105 0.346489 ] [ 0.525349 0.019505 0.658976 ] [ 0.656516 0.541287 0.678623 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "La" "La" "La" "V" "V" "V" "Fe" "Fe" "Fe" "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" 5.46313222 "source-unit" "angstrom" } "b" { "source-value" 5.46571987 "source-unit" "angstrom" } "c" { "source-value" 12.52339598 "source-unit" "angstrom" } "alpha" { "source-value" 102.3364605 "source-unit" "degree" } "beta" { "source-value" 102.35625511 "source-unit" "degree" } "gamma" { "source-value" 90.93108739 "source-unit" "degree" } }