{ "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" [ [ 0.877833 0.408035 0.109608 ] [ 0.622167 0.908035 0.390392 ] [ 0.377833 0.091965 0.609608 ] [ 0.122167 0.591965 0.890392 ] [ 0.913476 0.259771 0.460574 ] [ 0.586524 0.759771 0.039426 ] [ 0.826565 0.265784 0.754455 ] [ 0.673435 0.765784 0.745545 ] [ 0.326565 0.234216 0.254455 ] [ 0.173435 0.734216 0.245545 ] [ 0.086524 0.740229 0.539426 ] [ 0.413476 0.240229 0.960574 ] [ 0.858639 0.385717 0.324995 ] [ 0.710498 0.6007 0.077553 ] [ 0.856155 0.774393 0.479634 ] [ 0.643845 0.274393 0.020366 ] [ 0.789502 0.1007 0.422447 ] [ 0.869099 0.349052 0.60411 ] [ 0.942827 0.115418 0.818683 ] [ 0.641361 0.885717 0.175005 ] [ 0.912708 0.742382 0.820534 ] [ 0.885769 0.41602 0.877335 ] [ 0.614231 0.91602 0.622665 ] [ 0.369099 0.150948 0.10411 ] [ 0.442827 0.384582 0.318683 ] [ 0.587292 0.242382 0.679466 ] [ 0.412708 0.757618 0.320534 ] [ 0.557173 0.615418 0.681317 ] [ 0.630901 0.849052 0.89589 ] [ 0.385769 0.08398 0.377335 ] [ 0.114231 0.58398 0.122665 ] [ 0.087292 0.257618 0.179466 ] [ 0.141361 0.614283 0.675005 ] [ 0.057173 0.884582 0.181317 ] [ 0.130901 0.650948 0.39589 ] [ 0.210498 0.8993 0.577553 ] [ 0.356155 0.725607 0.979634 ] [ 0.143845 0.225607 0.520366 ] [ 0.289502 0.3993 0.922447 ] [ 0.358639 0.114283 0.824995 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.06432050756 "source-unit" "angstrom" } "b" { "source-value" 8.17740033 "source-unit" "angstrom" } "c" { "source-value" 8.8569214526 "source-unit" "angstrom" } "beta" { "source-value" 112.012911724 "source-unit" "degree" } }