{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.032424 0.992551 0.806489 ] [ 0.021163 0.977925 0.600047 ] [ 0.978837 0.022075 0.399953 ] [ 0.967576 0.007449 0.193511 ] [ 0.462534 0.479273 0.896227 ] [ 0.5 0.5 0.5 ] [ 0.481323 0.528695 0.699359 ] [ 0.518677 0.471305 0.300641 ] [ 0.537466 0.520727 0.103773 ] [ 0.82345 0.826712 0.097418 ] [ 0.680679 0.317625 0.403031 ] [ 0.69893 0.307703 0.204294 ] [ 0.30107 0.692297 0.795706 ] [ 0.319321 0.682375 0.596969 ] [ 0.17655 0.173288 0.902582 ] [ 0.797973 0.797641 0.900563 ] [ 0.807041 0.799824 0.70336 ] [ 0.799968 0.798938 0.500278 ] [ 0.797273 0.805663 0.297837 ] [ 0.698586 0.304079 0.998284 ] [ 0.69984 0.288299 0.792086 ] [ 0.704816 0.295933 0.601364 ] [ 0.301414 0.695921 0.001716 ] [ 0.295184 0.704067 0.398636 ] [ 0.30016 0.711701 0.207914 ] [ 0.200032 0.201062 0.499722 ] [ 0.202727 0.194337 0.702163 ] [ 0.202027 0.202359 0.099437 ] [ 0.192959 0.200176 0.29664 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "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" 4.78920636 "source-unit" "angstrom" } "b" { "source-value" 4.80168129 "source-unit" "angstrom" } "c" { "source-value" 15.44140053 "source-unit" "angstrom" } "alpha" { "source-value" 89.83813373 "source-unit" "degree" } "beta" { "source-value" 89.84317291 "source-unit" "degree" } "gamma" { "source-value" 88.49531581 "source-unit" "degree" } }