{ "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" [ [ 0.218288 0.645358 0.780621 ] [ 0.281712 0.145358 0.719379 ] [ 0.781712 0.354642 0.219379 ] [ 0.718288 0.854642 0.280621 ] [ 0.31651 0.159027 0.392655 ] [ 0.68349 0.840973 0.607345 ] [ 0.18349 0.659027 0.107345 ] [ 0.81651 0.340973 0.892655 ] [ 0.689493 0.694798 0.98084 ] [ 0.810507 0.194798 0.51916 ] [ 0.310507 0.305202 0.01916 ] [ 0.189493 0.805202 0.48084 ] [ 0.74824 0.451256 0.664151 ] [ 0.24824 0.048744 0.164151 ] [ 0.25176 0.548744 0.335849 ] [ 0.75176 0.951256 0.835849 ] [ 0.764358 0.372801 0.552423 ] [ 0.735642 0.872801 0.947577 ] [ 0.235642 0.627199 0.447577 ] [ 0.264358 0.127199 0.052423 ] [ 0.499554 0.422614 0.704921 ] [ 0.000446 0.922614 0.795079 ] [ 0.500446 0.577386 0.295079 ] [ 0.999554 0.077386 0.204921 ] [ 0.816529 0.592184 0.902628 ] [ 0.683471 0.092184 0.597372 ] [ 0.183471 0.407816 0.097372 ] [ 0.316529 0.907816 0.402628 ] [ 0.196093 0.31567 0.912859 ] [ 0.303907 0.81567 0.587141 ] [ 0.803907 0.68433 0.087141 ] [ 0.696093 0.18433 0.412859 ] [ 0.438222 0.124566 0.233204 ] [ 0.061778 0.624566 0.266796 ] [ 0.561778 0.875434 0.766796 ] [ 0.938222 0.375434 0.733204 ] [ 0.191924 0.379159 0.351301 ] [ 0.308076 0.879159 0.148699 ] [ 0.579528 0.330639 0.020324 ] [ 0.691924 0.120841 0.851301 ] [ 0.079528 0.169361 0.520324 ] [ 0.420472 0.669361 0.979676 ] [ 0.920472 0.830639 0.479676 ] [ 0.808076 0.620841 0.648699 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "P" "P" "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" 5.64543312145 "source-unit" "angstrom" } "b" { "source-value" 8.69709581 "source-unit" "angstrom" } "c" { "source-value" 13.1520458377 "source-unit" "angstrom" } "beta" { "source-value" 90.3794026671 "source-unit" "degree" } }