{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.685515 0 0.842684 ] [ 0.314485 0 0.157316 ] [ 0 0.685816 0.5 ] [ 0 0.314184 0.5 ] [ 0.185515 0.5 0.842684 ] [ 0.814485 0.5 0.157316 ] [ 0.5 0.185816 0.5 ] [ 0.5 0.814184 0.5 ] [ 0.717303 0 0.361809 ] [ 0.282697 0 0.638191 ] [ 0 0.716704 0 ] [ 0 0.283296 0 ] [ 0.217303 0.5 0.361809 ] [ 0.782697 0.5 0.638191 ] [ 0.5 0.216704 0 ] [ 0.5 0.783296 0 ] [ 0.998494 0.348941 0.761285 ] [ 0.001506 0.348941 0.238715 ] [ 0.001506 0.651059 0.238715 ] [ 0.998494 0.651059 0.761285 ] [ 0.844356 0.837938 0.921223 ] [ 0.155644 0.837938 0.078777 ] [ 0.155644 0.162062 0.078777 ] [ 0.844356 0.162062 0.921223 ] [ 0.838599 0.844538 0.421768 ] [ 0.161401 0.844538 0.578232 ] [ 0.161401 0.155462 0.578232 ] [ 0.838599 0.155462 0.421768 ] [ 0.650478 0 0.562394 ] [ 0.349522 0 0.437606 ] [ 0.652128 0 0.086963 ] [ 0.347872 0 0.913037 ] [ 0.498494 0.848941 0.761285 ] [ 0.501506 0.848941 0.238715 ] [ 0.501506 0.151059 0.238715 ] [ 0.498494 0.151059 0.761285 ] [ 0.344356 0.337938 0.921223 ] [ 0.655644 0.337938 0.078777 ] [ 0.655644 0.662062 0.078777 ] [ 0.344356 0.662062 0.921223 ] [ 0.338599 0.344538 0.421768 ] [ 0.661401 0.344538 0.578232 ] [ 0.661401 0.655462 0.578232 ] [ 0.338599 0.655462 0.421768 ] [ 0.150478 0.5 0.562394 ] [ 0.849522 0.5 0.437606 ] [ 0.152128 0.5 0.086963 ] [ 0.847872 0.5 0.913037 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "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" "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" 9.73804335033 "source-unit" "angstrom" } "b" { "source-value" 8.89681322667 "source-unit" "angstrom" } "c" { "source-value" 7.77496175466 "source-unit" "angstrom" } "beta" { "source-value" 114.11818497 "source-unit" "degree" } }