{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.015889 0 0.017688 ] [ 0.701346 0 0.125208 ] [ 0.38253 0 0.227948 ] [ 0.070255 0 0.331832 ] [ 0.75142 0 0.436119 ] [ 0.351181 0 0.914633 ] [ 0.515889 0.5 0.017688 ] [ 0.201346 0.5 0.125208 ] [ 0.88253 0.5 0.227948 ] [ 0.570255 0.5 0.331832 ] [ 0.25142 0.5 0.436119 ] [ 0.851181 0.5 0.914633 ] [ 0.368403 0 0.559441 ] [ 0.682695 0 0.806501 ] [ 0.018423 0 0.683736 ] [ 0.868403 0.5 0.559441 ] [ 0.182695 0.5 0.806501 ] [ 0.518423 0.5 0.683736 ] [ 0.028162 0 0.09666 ] [ 0.370008 0 0.148832 ] [ 0.712669 0 0.200026 ] [ 0.05258 0 0.251788 ] [ 0.420494 0 0.407871 ] [ 0.399575 0 0.303518 ] [ 0.74106 0 0.354537 ] [ 0.037106 0 0.561572 ] [ 0.087736 0 0.457829 ] [ 0.722934 0 0.515352 ] [ 0.686079 0 0.689444 ] [ 0.701227 0 0.597364 ] [ 0.36214 0 0.639794 ] [ 0.349505 0 0.814045 ] [ 0.353231 0 0.721582 ] [ 0.019469 0 0.762971 ] [ 0.016812 0 0.938101 ] [ 0.016813 0 0.843563 ] [ 0.684629 0 0.885566 ] [ 0.680474 0 0.989645 ] [ 0.350567 0 0.039613 ] [ 0.528162 0.5 0.09666 ] [ 0.870008 0.5 0.148832 ] [ 0.212669 0.5 0.200026 ] [ 0.55258 0.5 0.251788 ] [ 0.920494 0.5 0.407871 ] [ 0.899575 0.5 0.303518 ] [ 0.24106 0.5 0.354537 ] [ 0.537106 0.5 0.561572 ] [ 0.587736 0.5 0.457829 ] [ 0.222934 0.5 0.515352 ] [ 0.186079 0.5 0.689444 ] [ 0.201227 0.5 0.597364 ] [ 0.86214 0.5 0.639794 ] [ 0.849505 0.5 0.814045 ] [ 0.853231 0.5 0.721582 ] [ 0.519469 0.5 0.762971 ] [ 0.516812 0.5 0.938101 ] [ 0.516813 0.5 0.843563 ] [ 0.184629 0.5 0.885566 ] [ 0.180474 0.5 0.989645 ] [ 0.850567 0.5 0.039613 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 6.82932023 "source-unit" "angstrom" } "b" { "source-value" 3.9534578 "source-unit" "angstrom" } "c" { "source-value" 30.70899342 "source-unit" "angstrom" } "beta" { "source-value" 90.80540241 "source-unit" "degree" } }