{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.213098 0.761385 0.744117 ] [ 0.286902 0.261385 0.255883 ] [ 0.713098 0.238615 0.755883 ] [ 0.786902 0.738615 0.244117 ] [ 0.786902 0.238615 0.255883 ] [ 0.713098 0.738615 0.744117 ] [ 0.286902 0.761385 0.244117 ] [ 0.213098 0.261385 0.755883 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.040355 0.728523 0.43552 ] [ 0.459645 0.228523 0.56448 ] [ 0.540355 0.271477 0.06448 ] [ 0.959645 0.771477 0.93552 ] [ 0.959645 0.271477 0.56448 ] [ 0.540355 0.771477 0.43552 ] [ 0.459645 0.728523 0.93552 ] [ 0.040355 0.228523 0.06448 ] [ 0.762216 0.614371 0.003964 ] [ 0.737784 0.114371 0.996036 ] [ 0.262216 0.385629 0.496036 ] [ 0.237784 0.885629 0.503964 ] [ 0.237784 0.385629 0.996036 ] [ 0.262216 0.885629 0.003964 ] [ 0.737784 0.614371 0.503964 ] [ 0.762216 0.114371 0.496036 ] [ 0.348113 0.553963 0.491404 ] [ 0.151887 0.053963 0.508596 ] [ 0.848113 0.446037 0.008596 ] [ 0.651887 0.946037 0.991404 ] [ 0.651887 0.446037 0.508596 ] [ 0.848113 0.946037 0.491404 ] [ 0.151887 0.553963 0.991404 ] [ 0.348113 0.053963 0.008596 ] [ 0.979619 0.624187 0.622184 ] [ 0.520381 0.124187 0.377816 ] [ 0.479619 0.375813 0.877816 ] [ 0.020381 0.875813 0.122184 ] [ 0.020381 0.375813 0.377816 ] [ 0.479619 0.875813 0.622184 ] [ 0.520381 0.624187 0.122184 ] [ 0.979619 0.124187 0.877816 ] [ 0.24281 0.466338 0.542262 ] [ 0.25719 0.966338 0.457738 ] [ 0.74281 0.533662 0.957738 ] [ 0.75719 0.033662 0.042262 ] [ 0.75719 0.533662 0.457738 ] [ 0.74281 0.033662 0.542262 ] [ 0.25719 0.466338 0.042262 ] [ 0.24281 0.966338 0.957738 ] [ 0.063615 0.64746 0.387924 ] [ 0.436385 0.14746 0.612076 ] [ 0.563615 0.35254 0.112076 ] [ 0.936385 0.85254 0.887924 ] [ 0.936385 0.35254 0.612076 ] [ 0.563615 0.85254 0.387924 ] [ 0.436385 0.64746 0.887924 ] [ 0.063615 0.14746 0.112076 ] [ 0.574412 0.879298 0.948648 ] [ 0.925588 0.379298 0.051352 ] [ 0.074412 0.120702 0.551352 ] [ 0.425588 0.620702 0.448648 ] [ 0.425588 0.120702 0.051352 ] [ 0.074412 0.620702 0.948648 ] [ 0.925588 0.879298 0.448648 ] [ 0.574412 0.379298 0.551352 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Te" "Te" "Te" "Te" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.31273171 "source-unit" "angstrom" } "b" { "source-value" 10.03538556 "source-unit" "angstrom" } "c" { "source-value" 11.16602403 "source-unit" "angstrom" } }