{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcam" } "basis-atom-coordinates" { "source-value" [ [ 0.939362 0.305137 0.25 ] [ 0.473146 0.299929 0.416451 ] [ 0.526854 0.700071 0.583549 ] [ 0.473146 0.299929 0.083549 ] [ 0.026854 0.299929 0.916451 ] [ 0.439362 0.694863 0.25 ] [ 0.973146 0.700071 0.083549 ] [ 0.026854 0.299929 0.583549 ] [ 0.973146 0.700071 0.416451 ] [ 0.560638 0.305137 0.75 ] [ 0.526854 0.700071 0.916451 ] [ 0.060638 0.694863 0.75 ] [ 0.826186 0.899463 0.823944 ] [ 0.173814 0.100537 0.176056 ] [ 0.673814 0.899463 0.176056 ] [ 0.25 0.894994 0 ] [ 0.173814 0.100537 0.323944 ] [ 0.326186 0.100537 0.676056 ] [ 0.326186 0.100537 0.823944 ] [ 0.75 0.105006 0 ] [ 0.75 0.105006 0.5 ] [ 0.25 0.894994 0.5 ] [ 0.673814 0.899463 0.323944 ] [ 0.826186 0.899463 0.676056 ] [ 0.704818 0.503261 0.333894 ] [ 0.025468 0.770358 0.584391 ] [ 0.795182 0.503261 0.666106 ] [ 0.959151 0.971843 0.413324 ] [ 0.474532 0.770358 0.084391 ] [ 0.040849 0.028157 0.586676 ] [ 0.204818 0.496739 0.166106 ] [ 0.474532 0.770358 0.415609 ] [ 0.317132 0.94067 0.25 ] [ 0.525468 0.229642 0.584391 ] [ 0.25 0.503627 0.5 ] [ 0.540849 0.971843 0.913324 ] [ 0.295182 0.496739 0.666106 ] [ 0.060868 0.229892 0.75 ] [ 0.682868 0.05933 0.75 ] [ 0.959151 0.971843 0.086676 ] [ 0.439132 0.229892 0.25 ] [ 0.560868 0.770108 0.75 ] [ 0.939132 0.770108 0.25 ] [ 0.025468 0.770358 0.915609 ] [ 0.204818 0.496739 0.333894 ] [ 0.295182 0.496739 0.833894 ] [ 0.540849 0.971843 0.586676 ] [ 0.525468 0.229642 0.915609 ] [ 0.75 0.496373 0 ] [ 0.182868 0.94067 0.75 ] [ 0.974532 0.229642 0.084391 ] [ 0.040849 0.028157 0.913324 ] [ 0.974532 0.229642 0.415609 ] [ 0.459151 0.028157 0.413324 ] [ 0.25 0.503627 0 ] [ 0.817132 0.05933 0.25 ] [ 0.795182 0.503261 0.833894 ] [ 0.704818 0.503261 0.166106 ] [ 0.75 0.496373 0.5 ] [ 0.459151 0.028157 0.086676 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.26032 "source-unit" "angstrom" } "b" { "source-value" 12.47588305 "source-unit" "angstrom" } "c" { "source-value" 18.48736061 "source-unit" "angstrom" } }