{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.241365 0.752138 0.988692 ] [ 0.241365 0.747862 0.488692 ] [ 0.758635 0.247862 0.011308 ] [ 0.758635 0.252138 0.511308 ] [ 0.004495 0.252461 0.892498 ] [ 0.004495 0.247539 0.392498 ] [ 0.995505 0.747539 0.107502 ] [ 0.995505 0.752461 0.607502 ] [ 0.532041 0.744329 0.901402 ] [ 0.532041 0.755671 0.401402 ] [ 0.467959 0.255671 0.098598 ] [ 0.467959 0.244329 0.598598 ] [ 0.848083 0.424418 0.770247 ] [ 0.848083 0.075582 0.270247 ] [ 0.151917 0.575582 0.229753 ] [ 0.151917 0.924418 0.729753 ] [ 0.579035 0.734403 0.777363 ] [ 0.579035 0.765597 0.277363 ] [ 0.420965 0.265597 0.222637 ] [ 0.420965 0.234403 0.722637 ] [ 0.19666 0.38127 0.749777 ] [ 0.19666 0.11873 0.249777 ] [ 0.80334 0.61873 0.250223 ] [ 0.80334 0.88127 0.750223 ] [ 0.30066 0.195494 0.824759 ] [ 0.30066 0.304506 0.324759 ] [ 0.69934 0.804506 0.175241 ] [ 0.69934 0.695494 0.675241 ] [ 0.886019 0.331638 0.939022 ] [ 0.886019 0.168362 0.439022 ] [ 0.113981 0.668362 0.060978 ] [ 0.113981 0.831638 0.560978 ] [ 0.064074 0.966732 0.911009 ] [ 0.064074 0.533268 0.411009 ] [ 0.935926 0.033268 0.088991 ] [ 0.935926 0.466732 0.588991 ] [ 0.147824 0.447527 0.913462 ] [ 0.147824 0.052473 0.413462 ] [ 0.852176 0.552473 0.086538 ] [ 0.852176 0.947527 0.586538 ] [ 0.908837 0.254621 0.791437 ] [ 0.908837 0.245379 0.291437 ] [ 0.091163 0.745379 0.208563 ] [ 0.091163 0.754621 0.708563 ] [ 0.673323 0.93754 0.941333 ] [ 0.673323 0.56246 0.441333 ] [ 0.326677 0.06246 0.058667 ] [ 0.326677 0.43754 0.558667 ] [ 0.580008 0.462646 0.936361 ] [ 0.580008 0.037354 0.436361 ] [ 0.419992 0.537354 0.063639 ] [ 0.419992 0.962646 0.563639 ] [ 0.375337 0.835423 0.915691 ] [ 0.375337 0.664577 0.415691 ] [ 0.624663 0.164577 0.084309 ] [ 0.624663 0.335423 0.584309 ] [ 0.486463 0.746294 0.800169 ] [ 0.486463 0.753706 0.300169 ] [ 0.513537 0.253706 0.199831 ] [ 0.513537 0.246294 0.699831 ] [ 0.258659 0.215054 0.761519 ] [ 0.258659 0.284946 0.261519 ] [ 0.741341 0.784946 0.238481 ] [ 0.741341 0.715054 0.738481 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 8.75582435 "source-unit" "angstrom" } "b" { "source-value" 5.05859151 "source-unit" "angstrom" } "c" { "source-value" 16.43686618 "source-unit" "angstrom" } "beta" { "source-value" 109.83403393 "source-unit" "degree" } }