{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.882812 0.406279 0.69097 ] [ 0.882812 0.093721 0.19097 ] [ 0.064316 0.556014 0.890667 ] [ 0.935684 0.056014 0.609333 ] [ 0.79359 0.809629 0.309867 ] [ 0.835124 0.977773 0.938133 ] [ 0.064316 0.943986 0.390667 ] [ 0.564316 0.943986 0.109333 ] [ 0.435684 0.056014 0.890667 ] [ 0.382812 0.093721 0.30903 ] [ 0.164876 0.022227 0.061867 ] [ 0.29359 0.809629 0.190133 ] [ 0.20641 0.190371 0.690133 ] [ 0.20641 0.309629 0.190133 ] [ 0.435684 0.443986 0.390667 ] [ 0.164876 0.477773 0.561867 ] [ 0.70641 0.309629 0.309867 ] [ 0.564316 0.556014 0.609333 ] [ 0.617188 0.593721 0.19097 ] [ 0.335124 0.522227 0.061867 ] [ 0.70641 0.190371 0.809867 ] [ 0.79359 0.690371 0.809867 ] [ 0.664876 0.022227 0.438133 ] [ 0.117188 0.593721 0.30903 ] [ 0.617188 0.906279 0.69097 ] [ 0.935684 0.443986 0.109333 ] [ 0.335124 0.977773 0.561867 ] [ 0.29359 0.690371 0.690133 ] [ 0.117188 0.906279 0.80903 ] [ 0.382812 0.406279 0.80903 ] [ 0.835124 0.522227 0.438133 ] [ 0.664876 0.477773 0.938133 ] [ 0.801069 0.252096 0.509569 ] [ 0.198931 0.747904 0.490431 ] [ 0.198931 0.752096 0.990431 ] [ 0.801069 0.247904 0.009569 ] [ 0.698931 0.752096 0.509569 ] [ 0.301069 0.252096 0.990431 ] [ 0.698931 0.747904 0.009569 ] [ 0.301069 0.247904 0.490431 ] [ 0.545558 0.25438 0.601494 ] [ 0.045558 0.24562 0.398506 ] [ 0.454442 0.74562 0.398506 ] [ 0.545558 0.24562 0.101494 ] [ 0.954442 0.74562 0.101494 ] [ 0.045558 0.25438 0.898506 ] [ 0.954442 0.75438 0.601494 ] [ 0.454442 0.75438 0.898506 ] [ 0.613384 0.651412 0.40542 ] [ 0.797879 0.658446 0.604648 ] [ 0.529129 0.666731 0.008213 ] [ 0.029129 0.833269 0.991787 ] [ 0.639333 0.148838 0.006161 ] [ 0.470871 0.166731 0.491787 ] [ 0.970871 0.333269 0.508213 ] [ 0.702121 0.341554 0.104648 ] [ 0.886616 0.348588 0.90542 ] [ 0.113384 0.848588 0.59458 ] [ 0.390283 0.853715 0.794923 ] [ 0.360667 0.851162 0.993839 ] [ 0.202121 0.158446 0.895352 ] [ 0.532861 0.849826 0.304493 ] [ 0.297879 0.658446 0.895352 ] [ 0.609717 0.146285 0.205077 ] [ 0.702121 0.158446 0.604648 ] [ 0.860667 0.851162 0.506161 ] [ 0.609717 0.353715 0.705077 ] [ 0.613384 0.848588 0.90542 ] [ 0.386616 0.151412 0.09458 ] [ 0.470871 0.333269 0.991787 ] [ 0.109717 0.353715 0.794923 ] [ 0.797879 0.841554 0.104648 ] [ 0.967139 0.349826 0.304493 ] [ 0.890283 0.853715 0.705077 ] [ 0.967139 0.150174 0.804493 ] [ 0.886616 0.151412 0.40542 ] [ 0.139333 0.351162 0.993839 ] [ 0.890283 0.646285 0.205077 ] [ 0.297879 0.841554 0.395352 ] [ 0.029129 0.666731 0.491787 ] [ 0.109717 0.146285 0.294923 ] [ 0.532861 0.650174 0.804493 ] [ 0.467139 0.349826 0.195507 ] [ 0.032861 0.650174 0.695507 ] [ 0.386616 0.348588 0.59458 ] [ 0.970871 0.166731 0.008213 ] [ 0.032861 0.849826 0.195507 ] [ 0.467139 0.150174 0.695507 ] [ 0.529129 0.833269 0.508213 ] [ 0.202121 0.341554 0.395352 ] [ 0.139333 0.148838 0.493839 ] [ 0.860667 0.648838 0.006161 ] [ 0.360667 0.648838 0.493839 ] [ 0.113384 0.651412 0.09458 ] [ 0.390283 0.646285 0.294923 ] [ 0.639333 0.351162 0.506161 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "I" "I" "I" "I" "I" "I" "I" "I" "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" 10.13538936 "source-unit" "angstrom" } "b" { "source-value" 11.45765511 "source-unit" "angstrom" } "c" { "source-value" 13.4822999 "source-unit" "angstrom" } }