{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pna2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.211533 0.700725 0.997871 ] [ 0.711533 0.299275 0.002129 ] [ 0.718538 0.921588 0.054444 ] [ 0.236815 0.420801 0.110417 ] [ 0.755506 0.196012 0.16905 ] [ 0.264668 0.799075 0.164746 ] [ 0.765443 0.575427 0.220127 ] [ 0.265443 0.075427 0.279873 ] [ 0.764668 0.299075 0.335254 ] [ 0.255506 0.696012 0.33095 ] [ 0.736815 0.920801 0.389583 ] [ 0.218538 0.421588 0.445556 ] [ 0.211533 0.799275 0.497871 ] [ 0.711533 0.200725 0.502129 ] [ 0.718538 0.578412 0.554444 ] [ 0.236815 0.079199 0.610417 ] [ 0.755506 0.303988 0.66905 ] [ 0.264668 0.700925 0.664746 ] [ 0.765443 0.924573 0.720127 ] [ 0.265443 0.424573 0.779873 ] [ 0.764668 0.200925 0.835254 ] [ 0.255506 0.803988 0.83095 ] [ 0.736815 0.579199 0.889583 ] [ 0.218538 0.078412 0.945556 ] [ 0.746143 0.582512 0.072719 ] [ 0.22043 0.083143 0.094374 ] [ 0.756225 0.913732 0.240969 ] [ 0.256225 0.413732 0.259031 ] [ 0.72043 0.583143 0.405626 ] [ 0.246143 0.082512 0.427281 ] [ 0.746143 0.917488 0.572719 ] [ 0.22043 0.416857 0.594374 ] [ 0.756225 0.586268 0.740969 ] [ 0.256225 0.086268 0.759031 ] [ 0.72043 0.916857 0.905626 ] [ 0.246143 0.417488 0.927281 ] [ 0.318512 0.44375 0.000476 ] [ 0.177785 0.934992 0.057289 ] [ 0.018755 0.193476 0.070726 ] [ 0.481502 0.139979 0.073471 ] [ 0.529827 0.692623 0.081874 ] [ 0.9889 0.640369 0.107534 ] [ 0.679993 0.436444 0.10873 ] [ 0.691711 0.933532 0.166703 ] [ 0.188523 0.06003 0.16973 ] [ 0.320826 0.561783 0.224195 ] [ 0.010602 0.360584 0.224685 ] [ 0.469566 0.30278 0.247174 ] [ 0.969566 0.80278 0.252826 ] [ 0.510602 0.860584 0.275315 ] [ 0.820826 0.061783 0.275805 ] [ 0.688523 0.56003 0.33027 ] [ 0.191711 0.433532 0.333297 ] [ 0.179993 0.936444 0.39127 ] [ 0.4889 0.140369 0.392466 ] [ 0.029827 0.192623 0.418126 ] [ 0.981502 0.639979 0.426529 ] [ 0.518755 0.693476 0.429274 ] [ 0.677785 0.434992 0.442711 ] [ 0.818512 0.94375 0.499524 ] [ 0.318512 0.05625 0.500476 ] [ 0.177785 0.565008 0.557289 ] [ 0.018755 0.306524 0.570726 ] [ 0.481502 0.360021 0.573471 ] [ 0.529827 0.807377 0.581874 ] [ 0.9889 0.859631 0.607534 ] [ 0.679993 0.063556 0.60873 ] [ 0.691711 0.566468 0.666703 ] [ 0.188523 0.43997 0.66973 ] [ 0.320826 0.938217 0.724195 ] [ 0.010602 0.139416 0.724685 ] [ 0.469566 0.19722 0.747174 ] [ 0.969566 0.69722 0.752826 ] [ 0.510602 0.639416 0.775315 ] [ 0.820826 0.438217 0.775805 ] [ 0.688523 0.93997 0.83027 ] [ 0.191711 0.066468 0.833297 ] [ 0.179993 0.563556 0.89127 ] [ 0.4889 0.359631 0.892466 ] [ 0.029827 0.307377 0.918126 ] [ 0.981502 0.860021 0.926529 ] [ 0.518755 0.806524 0.929274 ] [ 0.677785 0.065008 0.942711 ] [ 0.818512 0.55625 0.999524 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "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" 6.15039296 "source-unit" "angstrom" } "b" { "source-value" 10.55775513 "source-unit" "angstrom" } "c" { "source-value" 23.15515108 "source-unit" "angstrom" } }