{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.678868 0.884484 0.789141 ] [ 0.685854 0.616713 0.932984 ] [ 0.178868 0.884484 0.710859 ] [ 0.178868 0.615516 0.710859 ] [ 0.314146 0.116713 0.067016 ] [ 0.185854 0.616713 0.567016 ] [ 0.685854 0.883287 0.932984 ] [ 0.321132 0.115516 0.210859 ] [ 0.678868 0.615516 0.789141 ] [ 0.814146 0.116713 0.432984 ] [ 0.321132 0.384484 0.210859 ] [ 0.185854 0.883287 0.567016 ] [ 0.314146 0.383287 0.067016 ] [ 0.821132 0.384484 0.289141 ] [ 0.814146 0.383287 0.432984 ] [ 0.821132 0.115516 0.289141 ] [ 0.175976 0.75 0.918895 ] [ 0.608032 0.75 0.144875 ] [ 0.108032 0.75 0.355125 ] [ 0.675976 0.75 0.581105 ] [ 0.391968 0.25 0.855125 ] [ 0.824024 0.25 0.081105 ] [ 0.324024 0.25 0.418895 ] [ 0.891968 0.25 0.644875 ] [ 0.930472 0.25 0.862513 ] [ 0.569528 0.75 0.362513 ] [ 0.430472 0.25 0.637487 ] [ 0.069528 0.75 0.137487 ] [ 0.151548 0.872575 0.139856 ] [ 0.348452 0.127425 0.639856 ] [ 0.848452 0.127425 0.860144 ] [ 0.651548 0.872575 0.360144 ] [ 0.348452 0.372575 0.639856 ] [ 0.848452 0.372575 0.860144 ] [ 0.151548 0.627425 0.139856 ] [ 0.651548 0.627425 0.360144 ] [ 0.959769 0.25 0.013902 ] [ 0.078172 0.873174 0.871098 ] [ 0.49395 0.373964 0.900131 ] [ 0.288079 0.125901 0.812768 ] [ 0.274466 0.874056 0.964491 ] [ 0.921828 0.126826 0.128902 ] [ 0.225534 0.374056 0.464491 ] [ 0.725534 0.125944 0.035509 ] [ 0.921828 0.373174 0.128902 ] [ 0.288079 0.374099 0.812768 ] [ 0.578172 0.873174 0.628902 ] [ 0.459769 0.25 0.486098 ] [ 0.00605 0.626036 0.400131 ] [ 0.788079 0.125901 0.687232 ] [ 0.765424 0.25 0.571555 ] [ 0.019242 0.25 0.715597 ] [ 0.234576 0.75 0.428445 ] [ 0.689628 0.25 0.150241 ] [ 0.310372 0.75 0.849759 ] [ 0.540231 0.75 0.513902 ] [ 0.711921 0.625901 0.187232 ] [ 0.50605 0.626036 0.099869 ] [ 0.189628 0.25 0.349759 ] [ 0.040231 0.75 0.986098 ] [ 0.211921 0.874099 0.312768 ] [ 0.421828 0.373174 0.371098 ] [ 0.50605 0.873964 0.099869 ] [ 0.99395 0.373964 0.599869 ] [ 0.519242 0.25 0.784403 ] [ 0.734576 0.75 0.071555 ] [ 0.774466 0.874056 0.535509 ] [ 0.980758 0.75 0.284403 ] [ 0.774466 0.625944 0.535509 ] [ 0.49395 0.126036 0.900131 ] [ 0.480758 0.75 0.215597 ] [ 0.99395 0.126036 0.599869 ] [ 0.00605 0.873964 0.400131 ] [ 0.078172 0.626826 0.871098 ] [ 0.578172 0.626826 0.628902 ] [ 0.711921 0.874099 0.187232 ] [ 0.788079 0.374099 0.687232 ] [ 0.225534 0.125944 0.464491 ] [ 0.265424 0.25 0.928445 ] [ 0.725534 0.374056 0.035509 ] [ 0.211921 0.625901 0.312768 ] [ 0.421828 0.126826 0.371098 ] [ 0.810372 0.75 0.650241 ] [ 0.274466 0.625944 0.964491 ] ] } "species" { "source-value" [ "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "As" "As" "As" "As" "As" "As" "As" "As" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "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" "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" 9.18763934 "source-unit" "angstrom" } "b" { "source-value" 10.11248926 "source-unit" "angstrom" } "c" { "source-value" 18.82809693 "source-unit" "angstrom" } }