{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.523215 0.25 0.227392 ] [ 0.476785 0.75 0.772608 ] [ 0.035075 0.75 0.270132 ] [ 0.964925 0.25 0.729868 ] [ 0.562543 0.75 0.097363 ] [ 0.097955 0.25 0.404157 ] [ 0.902045 0.75 0.595843 ] [ 0.437457 0.25 0.902637 ] [ 0.349848 0.25 0.053439 ] [ 0.255752 0.75 0.105433 ] [ 0.704294 0.957321 0.17199 ] [ 0.704294 0.542679 0.17199 ] [ 0.24745 0.050353 0.327125 ] [ 0.24745 0.449647 0.327125 ] [ 0.789292 0.25 0.368207 ] [ 0.850346 0.75 0.446743 ] [ 0.149654 0.25 0.553257 ] [ 0.210708 0.75 0.631793 ] [ 0.75255 0.949647 0.672875 ] [ 0.75255 0.550353 0.672875 ] [ 0.295706 0.457321 0.82801 ] [ 0.295706 0.042679 0.82801 ] [ 0.744248 0.25 0.894567 ] [ 0.650152 0.75 0.946561 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ni" "Ni" "P" "P" "P" "P" "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" 4.88308794 "source-unit" "angstrom" } "b" { "source-value" 5.86982962 "source-unit" "angstrom" } "c" { "source-value" 9.88753678 "source-unit" "angstrom" } "beta" { "source-value" 90.70655533 "source-unit" "degree" } }