{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P222_1" } "basis-atom-coordinates" { "source-value" [ [ 0.00006 0 0 ] [ 0.99994 0 0.5 ] [ 0.5 0.499472 0.25 ] [ 0.5 0.500528 0.75 ] [ 0.001009 0.255787 0.999658 ] [ 0.999328 0.001095 0.127873 ] [ 0.001009 0.744213 0.000342 ] [ 0.002082 0.500313 0.124899 ] [ 0.000672 0.998905 0.627873 ] [ 0.998991 0.744213 0.499658 ] [ 0.002082 0.499687 0.875101 ] [ 0.244285 0.498996 0.249824 ] [ 0.244285 0.501004 0.750176 ] [ 0.249874 0.250032 0.125049 ] [ 0.250436 0.247968 0.625234 ] [ 0.250436 0.752032 0.374766 ] [ 0.249874 0.749968 0.874951 ] [ 0.250944 0.000873 0.250493 ] [ 0.250944 0.999127 0.749507 ] [ 0.250932 0.248645 0.374633 ] [ 0.250752 0.748966 0.124209 ] [ 0.250752 0.251034 0.875791 ] [ 0.250932 0.751355 0.625367 ] [ 0.256484 0 0 ] [ 0.256702 0 0.5 ] [ 0.5 0.243537 0.25 ] [ 0.499177 0.499638 0.122184 ] [ 0.5 0.243594 0.75 ] [ 0.500823 0.500362 0.622184 ] [ 0.499402 0.249089 0.000627 ] [ 0.500598 0.249089 0.499373 ] [ 0.499177 0.500362 0.877816 ] [ 0.500823 0.499638 0.377816 ] [ 0.499402 0.750911 0.999373 ] [ 0.5 0.756406 0.25 ] [ 0.500598 0.750911 0.500627 ] [ 0.5 0.756463 0.75 ] [ 0.743298 0 0 ] [ 0.743516 0 0.5 ] [ 0.749068 0.248645 0.125367 ] [ 0.749248 0.251034 0.624209 ] [ 0.749068 0.751355 0.874633 ] [ 0.749248 0.748966 0.375791 ] [ 0.749056 0.000873 0.249507 ] [ 0.749056 0.999127 0.750493 ] [ 0.750126 0.250032 0.374951 ] [ 0.749564 0.247968 0.874766 ] [ 0.749564 0.752032 0.125234 ] [ 0.750126 0.749968 0.625049 ] [ 0.755715 0.498996 0.250176 ] [ 0.755715 0.501004 0.749824 ] [ 0.997918 0.499687 0.624899 ] [ 0.998991 0.255787 0.500342 ] [ 0.997918 0.500313 0.375101 ] [ 0.000672 0.001095 0.372127 ] [ 0.999328 0.998905 0.872127 ] [ 0 0.250226 0.75 ] [ 0.250144 0.5 0.5 ] [ 0.749856 0.5 0 ] [ 0 0.749774 0.25 ] [ 0 0.249766 0.25 ] [ 0.249734 0.5 0 ] [ 0.500182 0.000272 0.624979 ] [ 0.499818 0.999728 0.124979 ] [ 0.499818 0.000272 0.875021 ] [ 0.500182 0.999728 0.375021 ] [ 0.750266 0.5 0.5 ] [ 0 0.750234 0.75 ] [ 0.120731 0.120373 0.059726 ] [ 0.120184 0.120371 0.560341 ] [ 0.120184 0.879629 0.439659 ] [ 0.120731 0.879627 0.940274 ] [ 0.124273 0.372174 0.186452 ] [ 0.130354 0.379015 0.682469 ] [ 0.130354 0.620985 0.317531 ] [ 0.124273 0.627826 0.813548 ] [ 0.127866 0.126985 0.311394 ] [ 0.134772 0.879093 0.184712 ] [ 0.134772 0.120907 0.815288 ] [ 0.127866 0.873015 0.688606 ] [ 0.127804 0.623601 0.064487 ] [ 0.120937 0.36874 0.433112 ] [ 0.127804 0.376399 0.935513 ] [ 0.120937 0.63126 0.566888 ] [ 0.380119 0.634562 0.435195 ] [ 0.372191 0.628056 0.938087 ] [ 0.372191 0.371944 0.061913 ] [ 0.380119 0.365438 0.564805 ] [ 0.373078 0.875714 0.814073 ] [ 0.371923 0.877657 0.313602 ] [ 0.373078 0.124286 0.185927 ] [ 0.371923 0.122343 0.686398 ] [ 0.37661 0.128334 0.435984 ] [ 0.376926 0.12664 0.936278 ] [ 0.376926 0.87336 0.063722 ] [ 0.37661 0.871666 0.564016 ] [ 0.380425 0.379334 0.310293 ] [ 0.379034 0.619967 0.190341 ] [ 0.380425 0.620666 0.689707 ] [ 0.379034 0.380033 0.809659 ] [ 0.619575 0.379334 0.189707 ] [ 0.620966 0.619967 0.309659 ] [ 0.620966 0.380033 0.690341 ] [ 0.619575 0.620666 0.810293 ] [ 0.62339 0.128334 0.064016 ] [ 0.623074 0.12664 0.563722 ] [ 0.62339 0.871666 0.935984 ] [ 0.623074 0.87336 0.436278 ] [ 0.626922 0.124286 0.314073 ] [ 0.628077 0.122343 0.813602 ] [ 0.626922 0.875714 0.685927 ] [ 0.628077 0.877657 0.186398 ] [ 0.619881 0.634562 0.064805 ] [ 0.627809 0.628056 0.561913 ] [ 0.627809 0.371944 0.438087 ] [ 0.619881 0.365438 0.935195 ] [ 0.872196 0.376399 0.564487 ] [ 0.879063 0.36874 0.066888 ] [ 0.872196 0.623601 0.435513 ] [ 0.879063 0.63126 0.933112 ] [ 0.872134 0.126985 0.188606 ] [ 0.865228 0.879093 0.315288 ] [ 0.865228 0.120907 0.684712 ] [ 0.872134 0.873015 0.811394 ] [ 0.875727 0.372174 0.313548 ] [ 0.869646 0.620985 0.182469 ] [ 0.869646 0.379015 0.817531 ] [ 0.875727 0.627826 0.686452 ] [ 0.879269 0.120373 0.440274 ] [ 0.879816 0.879629 0.060341 ] [ 0.879269 0.879627 0.559726 ] [ 0.879816 0.120371 0.939659 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Sn" "Sn" "Sn" "Sn" "As" "As" "As" "As" "As" "As" "As" "As" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.70217373 "source-unit" "angstrom" } "b" { "source-value" 10.70356945 "source-unit" "angstrom" } "c" { "source-value" 21.42791651 "source-unit" "angstrom" } }