{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pccn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.274528 0.25 ] [ 0.75 0.774528 0.25 ] [ 0.25 0.725472 0.75 ] [ 0.25 0.225472 0.75 ] [ 0.112223 0.797788 0.029277 ] [ 0.387777 0.297788 0.029277 ] [ 0.399984 0.006686 0.160514 ] [ 0.100016 0.506686 0.160514 ] [ 0.399984 0.506686 0.339486 ] [ 0.100016 0.006686 0.339486 ] [ 0.112223 0.297788 0.470723 ] [ 0.387777 0.797788 0.470723 ] [ 0.887777 0.702212 0.529277 ] [ 0.612223 0.202212 0.529277 ] [ 0.600016 0.493314 0.660514 ] [ 0.899984 0.993314 0.660514 ] [ 0.600016 0.993314 0.839486 ] [ 0.899984 0.493314 0.839486 ] [ 0.612223 0.702212 0.970723 ] [ 0.887777 0.202212 0.970723 ] [ 0.745906 0.428792 0.070734 ] [ 0.754094 0.928792 0.070734 ] [ 0.25 0.24886 0.25 ] [ 0.25 0.74886 0.25 ] [ 0.745906 0.928792 0.429266 ] [ 0.754094 0.428792 0.429266 ] [ 0.245906 0.571208 0.570734 ] [ 0.254094 0.071208 0.570734 ] [ 0.75 0.75114 0.75 ] [ 0.75 0.25114 0.75 ] [ 0.245906 0.071208 0.929266 ] [ 0.254094 0.571208 0.929266 ] [ 0.146819 0.601209 0.031289 ] [ 0.353181 0.101209 0.031289 ] [ 0.650042 0.558127 0.062685 ] [ 0.849958 0.058127 0.062685 ] [ 0.874237 0.808188 0.087272 ] [ 0.625763 0.308188 0.087272 ] [ 0.625997 0.92347 0.16284 ] [ 0.874003 0.42347 0.16284 ] [ 0.252037 0.843653 0.154303 ] [ 0.247963 0.343653 0.154303 ] [ 0.084449 0.663714 0.248386 ] [ 0.415551 0.163714 0.248386 ] [ 0.084449 0.163714 0.251614 ] [ 0.415551 0.663714 0.251614 ] [ 0.252037 0.343653 0.345697 ] [ 0.247963 0.843653 0.345697 ] [ 0.874003 0.92347 0.33716 ] [ 0.625997 0.42347 0.33716 ] [ 0.874237 0.308188 0.412728 ] [ 0.625763 0.808188 0.412728 ] [ 0.849958 0.558127 0.437315 ] [ 0.650042 0.058127 0.437315 ] [ 0.353181 0.601209 0.468711 ] [ 0.146819 0.101209 0.468711 ] [ 0.646819 0.398791 0.531289 ] [ 0.853181 0.898791 0.531289 ] [ 0.150042 0.441873 0.562685 ] [ 0.349958 0.941873 0.562685 ] [ 0.125763 0.691812 0.587272 ] [ 0.374237 0.191812 0.587272 ] [ 0.125997 0.07653 0.66284 ] [ 0.374003 0.57653 0.66284 ] [ 0.747963 0.656347 0.654303 ] [ 0.752037 0.156347 0.654303 ] [ 0.584449 0.336286 0.748386 ] [ 0.915551 0.836286 0.748386 ] [ 0.584449 0.836286 0.751614 ] [ 0.915551 0.336286 0.751614 ] [ 0.747963 0.156347 0.845697 ] [ 0.752037 0.656347 0.845697 ] [ 0.125997 0.57653 0.83716 ] [ 0.374003 0.07653 0.83716 ] [ 0.125763 0.191812 0.912728 ] [ 0.374237 0.691812 0.912728 ] [ 0.150042 0.941873 0.937315 ] [ 0.349958 0.441873 0.937315 ] [ 0.646819 0.898791 0.968711 ] [ 0.853181 0.398791 0.968711 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 7.68368652 "source-unit" "angstrom" } "b" { "source-value" 10.21527657 "source-unit" "angstrom" } "c" { "source-value" 12.99434683 "source-unit" "angstrom" } }