{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.007011 0.711906 0.00176 ] [ 0.007011 0.288094 0.50176 ] [ 0 0.715737 0.25 ] [ 0 0.29332 0.25 ] [ 0 0.70668 0.75 ] [ 0 0.284263 0.75 ] [ 0.992989 0.711906 0.49824 ] [ 0.992989 0.288094 0.99824 ] [ 0.507011 0.211906 0.00176 ] [ 0.507011 0.788094 0.50176 ] [ 0.5 0.215737 0.25 ] [ 0.5 0.79332 0.25 ] [ 0.5 0.20668 0.75 ] [ 0.5 0.784263 0.75 ] [ 0.492989 0.211906 0.49824 ] [ 0.492989 0.788094 0.99824 ] [ 0.696475 0.000552 0.112916 ] [ 0.696475 0.999448 0.612916 ] [ 0.303525 0.000552 0.387084 ] [ 0.303525 0.999448 0.887084 ] [ 0.196475 0.500552 0.112916 ] [ 0.196475 0.499448 0.612916 ] [ 0.803525 0.500552 0.387084 ] [ 0.803525 0.499448 0.887084 ] [ 0.808821 0.894015 0.367701 ] [ 0.808821 0.105985 0.867701 ] [ 0.795538 0.113804 0.366048 ] [ 0.795538 0.886196 0.866048 ] [ 0.204462 0.113804 0.133952 ] [ 0.204462 0.886196 0.633952 ] [ 0.191179 0.894015 0.132299 ] [ 0.191179 0.105985 0.632299 ] [ 0.308821 0.394015 0.367701 ] [ 0.308821 0.605985 0.867701 ] [ 0.295538 0.613804 0.366048 ] [ 0.295538 0.386196 0.866048 ] [ 0.704462 0.613804 0.133952 ] [ 0.704462 0.386196 0.633952 ] [ 0.691179 0.394015 0.132299 ] [ 0.691179 0.605985 0.632299 ] [ 0.907533 0.006112 0.372559 ] [ 0.907533 0.993888 0.872559 ] [ 0.694305 0.891121 0.479499 ] [ 0.694305 0.108879 0.979499 ] [ 0.69088 0.111367 0.243457 ] [ 0.69088 0.888633 0.743457 ] [ 0.697418 0.894442 0.248142 ] [ 0.697418 0.105558 0.748142 ] [ 0.675418 0.106531 0.474574 ] [ 0.675418 0.893469 0.974574 ] [ 0.079825 0.201675 0.126399 ] [ 0.079825 0.798325 0.626399 ] [ 0.054932 0.812556 0.126363 ] [ 0.054932 0.187444 0.626363 ] [ 0.945068 0.812556 0.373637 ] [ 0.945068 0.187444 0.873637 ] [ 0.920175 0.201675 0.373601 ] [ 0.920175 0.798325 0.873601 ] [ 0.324582 0.106531 0.025426 ] [ 0.324582 0.893469 0.525426 ] [ 0.302582 0.894442 0.251858 ] [ 0.302582 0.105558 0.751858 ] [ 0.30912 0.111367 0.256543 ] [ 0.30912 0.888633 0.756543 ] [ 0.305695 0.891121 0.020501 ] [ 0.305695 0.108879 0.520501 ] [ 0.092467 0.006112 0.127441 ] [ 0.092467 0.993888 0.627441 ] [ 0.407533 0.506112 0.372559 ] [ 0.407533 0.493888 0.872559 ] [ 0.194305 0.391121 0.479499 ] [ 0.194305 0.608879 0.979499 ] [ 0.19088 0.611367 0.243457 ] [ 0.19088 0.388633 0.743457 ] [ 0.197418 0.394442 0.248142 ] [ 0.197418 0.605558 0.748142 ] [ 0.175418 0.606531 0.474574 ] [ 0.175418 0.393469 0.974574 ] [ 0.579825 0.701675 0.126399 ] [ 0.579825 0.298325 0.626399 ] [ 0.554932 0.312556 0.126363 ] [ 0.554932 0.687444 0.626363 ] [ 0.445068 0.312556 0.373637 ] [ 0.445068 0.687444 0.873637 ] [ 0.420175 0.701675 0.373601 ] [ 0.420175 0.298325 0.873601 ] [ 0.824582 0.606531 0.025426 ] [ 0.824582 0.393469 0.525426 ] [ 0.802582 0.394442 0.251858 ] [ 0.802582 0.605558 0.751858 ] [ 0.80912 0.611367 0.256543 ] [ 0.80912 0.388633 0.756543 ] [ 0.805695 0.391121 0.020501 ] [ 0.805695 0.608879 0.520501 ] [ 0.592467 0.506112 0.127441 ] [ 0.592467 0.493888 0.627441 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 7.88337591 "source-unit" "angstrom" } "b" { "source-value" 12.9022613 "source-unit" "angstrom" } "c" { "source-value" 10.9596503 "source-unit" "angstrom" } "beta" { "source-value" 92.40623494 "source-unit" "degree" } }