{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.010451 0.008547 0.516296 ] [ 0.241026 0.027563 0.280855 ] [ 0.036785 0.286557 0.25049 ] [ 0.460704 0.217711 0.755954 ] [ 0.781649 0.739391 0.030031 ] [ 0.288816 0.747701 0.531374 ] [ 0.488412 0.496861 0.486754 ] [ 0.509867 0.005847 0.007895 ] [ 0.739703 0.452954 0.210485 ] [ 0.000487 0.497365 0.989661 ] [ 0.255162 0.534782 0.789994 ] [ 0.726948 0.261558 0.471368 ] [ 0.211935 0.252075 0.968889 ] [ 0.962848 0.713973 0.748414 ] [ 0.537459 0.786215 0.249106 ] [ 0.758956 0.971095 0.710141 ] [ 0.045552 0.77631 0.034112 ] [ 0.227887 0.9535 0.487101 ] [ 0.465569 0.233503 0.009867 ] [ 0.723874 0.467568 0.95349 ] [ 0.259367 0.491002 0.532431 ] [ 0.737286 0.515119 0.46475 ] [ 0.239449 0.273094 0.726406 ] [ 0.772055 0.224929 0.237595 ] [ 0.273907 0.536629 0.050711 ] [ 0.008095 0.96274 0.735285 ] [ 0.537748 0.766456 0.991774 ] [ 0.969146 0.457592 0.727666 ] [ 0.271777 0.257224 0.230018 ] [ 0.77194 0.044323 0.508441 ] [ 0.48907 0.728935 0.457597 ] [ 0.947085 0.226607 0.964754 ] [ 0.515252 0.270753 0.544759 ] [ 0.725805 0.733941 0.772343 ] [ 0.033957 0.545296 0.273525 ] [ 0.986709 0.033247 0.262357 ] [ 0.229575 0.777104 0.764662 ] [ 0.76364 0.729603 0.271295 ] [ 0.540317 0.003757 0.774345 ] [ 0.453731 0.990576 0.227012 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 8.8565544 "source-unit" "angstrom" } "b" { "source-value" 8.87849084 "source-unit" "angstrom" } "c" { "source-value" 8.88022006 "source-unit" "angstrom" } "alpha" { "source-value" 109.4751043 "source-unit" "degree" } "beta" { "source-value" 109.45790931 "source-unit" "degree" } "gamma" { "source-value" 109.33023835 "source-unit" "degree" } }