{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.977671 0 0.247161 ] [ 0.012083 0 0.751967 ] [ 0.477671 0.5 0.247161 ] [ 0.512083 0.5 0.751967 ] [ 0.131292 0.5 0.047541 ] [ 0.2351 0 0.245419 ] [ 0.126133 0.5 0.439561 ] [ 0.860188 0.5 0.563705 ] [ 0.75345 0 0.750648 ] [ 0.860368 0.5 0.928922 ] [ 0.631292 0 0.047541 ] [ 0.7351 0.5 0.245419 ] [ 0.626133 0 0.439561 ] [ 0.360188 0 0.563705 ] [ 0.25345 0.5 0.750648 ] [ 0.360368 0 0.928922 ] [ 0.788283 0.5 0.746785 ] [ 0.19598 0.5 0.904796 ] [ 0.288283 0 0.746785 ] [ 0.69598 0 0.904796 ] [ 0.927602 0.5 0.063391 ] [ 0.148248 0 0.100517 ] [ 0.791366 0.5 0.094821 ] [ 0.207825 0.5 0.250677 ] [ 0.074554 0.5 0.256379 ] [ 0.791932 0.5 0.402351 ] [ 0.148417 0 0.406832 ] [ 0.928232 0.5 0.436824 ] [ 0.061525 0.5 0.570454 ] [ 0.845673 0 0.585454 ] [ 0.199116 0.5 0.584841 ] [ 0.918268 0.5 0.751856 ] [ 0.842355 0 0.912991 ] [ 0.058762 0.5 0.930801 ] [ 0.427602 0 0.063391 ] [ 0.648248 0.5 0.100517 ] [ 0.291366 0 0.094821 ] [ 0.707825 0 0.250677 ] [ 0.574554 0 0.256379 ] [ 0.291932 0 0.402351 ] [ 0.648417 0.5 0.406832 ] [ 0.428232 0 0.436824 ] [ 0.561525 0 0.570454 ] [ 0.345673 0.5 0.585454 ] [ 0.699116 0 0.584841 ] [ 0.418268 0 0.751856 ] [ 0.342355 0.5 0.912991 ] [ 0.558762 0 0.930801 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "N" "N" "N" "N" "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" 21.15738926 "source-unit" "angstrom" } "b" { "source-value" 3.89540933 "source-unit" "angstrom" } "c" { "source-value" 9.11065671 "source-unit" "angstrom" } "beta" { "source-value" 90.67269069 "source-unit" "degree" } }