{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.190787 0.107909 ] [ 0.75 0.809213 0.892091 ] [ 0.75 0.690787 0.392091 ] [ 0.25 0.309213 0.607909 ] [ 0.25 0.78963 0.243359 ] [ 0.75 0.21037 0.756641 ] [ 0.75 0.28963 0.256641 ] [ 0.25 0.71037 0.743359 ] [ 0.25 0.506742 0.322387 ] [ 0.75 0.493258 0.677613 ] [ 0.75 0.006742 0.177613 ] [ 0.25 0.993258 0.822387 ] [ 0.25 0.907567 0.030462 ] [ 0.75 0.092433 0.969538 ] [ 0.75 0.407567 0.469538 ] [ 0.25 0.592433 0.530462 ] [ 0.25 0.075454 0.316405 ] [ 0.75 0.924546 0.683595 ] [ 0.75 0.575454 0.183595 ] [ 0.25 0.424546 0.816405 ] [ 0.25 0.622024 0.998028 ] [ 0.75 0.377976 0.001972 ] [ 0.75 0.122024 0.501972 ] [ 0.25 0.877976 0.498028 ] [ 0.25 0.425846 0.119756 ] [ 0.75 0.574154 0.880244 ] [ 0.75 0.925846 0.380244 ] [ 0.25 0.074154 0.619756 ] [ 0.25 0.278222 0.388375 ] [ 0.75 0.721778 0.611625 ] [ 0.75 0.778222 0.111625 ] [ 0.25 0.221778 0.888375 ] [ 0.25 0.320292 0.472341 ] [ 0.75 0.679708 0.527659 ] [ 0.75 0.820292 0.027659 ] [ 0.25 0.179708 0.972341 ] [ 0.25 0.249625 0.300148 ] [ 0.75 0.750375 0.699852 ] [ 0.75 0.749625 0.199852 ] [ 0.25 0.250375 0.800148 ] [ 0.25 0.503662 0.188445 ] [ 0.75 0.496338 0.811555 ] [ 0.75 0.003662 0.311555 ] [ 0.25 0.996338 0.688445 ] [ 0.25 0.355657 0.045999 ] [ 0.75 0.644343 0.954001 ] [ 0.75 0.855657 0.454001 ] [ 0.25 0.144343 0.545999 ] [ 0.25 0.961182 0.226245 ] [ 0.75 0.038818 0.773755 ] [ 0.75 0.461182 0.273755 ] [ 0.25 0.538818 0.726245 ] [ 0.25 0.725792 0.446129 ] [ 0.75 0.274208 0.553871 ] [ 0.75 0.225792 0.053871 ] [ 0.25 0.774208 0.946129 ] [ 0.992627 0.145928 0.213571 ] [ 0.492627 0.854072 0.786429 ] [ 0.007373 0.645928 0.286429 ] [ 0.507373 0.354072 0.713571 ] [ 0.007373 0.854072 0.786429 ] [ 0.507373 0.145928 0.213571 ] [ 0.992627 0.354072 0.713571 ] [ 0.492627 0.645928 0.286429 ] [ 0.005551 0.045449 0.072656 ] [ 0.505551 0.954551 0.927344 ] [ 0.994449 0.545449 0.427344 ] [ 0.494449 0.454551 0.572656 ] [ 0.994449 0.954551 0.927344 ] [ 0.494449 0.045449 0.072656 ] [ 0.005551 0.454551 0.572656 ] [ 0.505551 0.545449 0.427344 ] [ 0.020013 0.357528 0.366237 ] [ 0.520013 0.642472 0.633763 ] [ 0.979987 0.857528 0.133763 ] [ 0.479987 0.142472 0.866237 ] [ 0.979987 0.642472 0.633763 ] [ 0.479987 0.357528 0.366237 ] [ 0.020013 0.142472 0.866237 ] [ 0.520013 0.857528 0.133763 ] [ 0.019667 0.493452 0.079035 ] [ 0.519667 0.506548 0.920965 ] [ 0.980333 0.993452 0.420965 ] [ 0.480333 0.006548 0.579035 ] [ 0.980333 0.506548 0.920965 ] [ 0.480333 0.493452 0.079035 ] [ 0.019667 0.006548 0.579035 ] [ 0.519667 0.993452 0.420965 ] [ 0.024002 0.357323 0.157265 ] [ 0.524002 0.642677 0.842735 ] [ 0.975998 0.857323 0.342735 ] [ 0.475998 0.142677 0.657265 ] [ 0.975998 0.642677 0.842735 ] [ 0.475998 0.357323 0.157265 ] [ 0.024002 0.142677 0.657265 ] [ 0.524002 0.857323 0.342735 ] [ 0.021446 0.196508 0.403408 ] [ 0.521446 0.803492 0.596592 ] [ 0.978554 0.696508 0.096592 ] [ 0.478554 0.303492 0.903408 ] [ 0.978554 0.803492 0.596592 ] [ 0.478554 0.196508 0.403408 ] [ 0.021446 0.303492 0.903408 ] [ 0.521446 0.696508 0.096592 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.67584186 "source-unit" "angstrom" } "b" { "source-value" 15.40702414 "source-unit" "angstrom" } "c" { "source-value" 20.09377817 "source-unit" "angstrom" } }