{ "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" [ [ 0.558091 0.728695 0.732596 ] [ 0.058091 0.771305 0.732596 ] [ 0.441909 0.271305 0.267404 ] [ 0.889452 0.751273 0.054394 ] [ 0.610548 0.251273 0.945606 ] [ 0.110548 0.248727 0.945606 ] [ 0.389452 0.748727 0.054394 ] [ 0.941909 0.228695 0.267404 ] [ 0.97567 0.752483 0.403196 ] [ 0.169653 0.98139 0.186273 ] [ 0.325905 0.020429 0.81731 ] [ 0.825905 0.479571 0.81731 ] [ 0.674095 0.979571 0.18269 ] [ 0.02433 0.247517 0.596804 ] [ 0.330347 0.48139 0.813727 ] [ 0.669653 0.51861 0.186273 ] [ 0.830347 0.01861 0.813727 ] [ 0.174095 0.520429 0.18269 ] [ 0.47567 0.747517 0.403196 ] [ 0.52433 0.252483 0.596804 ] [ 0.732498 0.002612 0.498191 ] [ 0.232498 0.497388 0.498191 ] [ 0.267502 0.997388 0.501809 ] [ 0.767502 0.502612 0.501809 ] [ 0.277887 0.942272 0.685128 ] [ 0.946227 0.862788 0.283946 ] [ 0.878594 0.200443 0.513375 ] [ 0.267351 0.443667 0.106329 ] [ 0.446227 0.637212 0.283946 ] [ 0.732649 0.556333 0.893671 ] [ 0.553773 0.362788 0.716054 ] [ 0.471966 0.961226 0.378086 ] [ 0.028034 0.461226 0.621914 ] [ 0.222113 0.442272 0.314872 ] [ 0.332434 0.251033 0.833261 ] [ 0.720233 0.941011 0.869559 ] [ 0.121406 0.799557 0.486625 ] [ 0.220233 0.558989 0.869559 ] [ 0.971966 0.538774 0.378086 ] [ 0.633248 0.294222 0.517261 ] [ 0.312628 0.553326 0.680289 ] [ 0.767351 0.056333 0.106329 ] [ 0.232649 0.943667 0.893671 ] [ 0.964531 0.55391 0.875086 ] [ 0.621406 0.700443 0.486625 ] [ 0.464531 0.94609 0.875086 ] [ 0.167566 0.751033 0.166739 ] [ 0.866752 0.794222 0.482739 ] [ 0.687372 0.446674 0.319711 ] [ 0.961003 0.937975 0.888591 ] [ 0.378594 0.299557 0.513375 ] [ 0.187372 0.053326 0.319711 ] [ 0.053773 0.137212 0.716054 ] [ 0.461003 0.562025 0.888591 ] [ 0.366752 0.705778 0.482739 ] [ 0.667566 0.748967 0.166739 ] [ 0.528034 0.038774 0.621914 ] [ 0.035469 0.44609 0.124914 ] [ 0.535469 0.05391 0.124914 ] [ 0.722113 0.057728 0.314872 ] [ 0.777887 0.557728 0.685128 ] [ 0.779767 0.441011 0.130441 ] [ 0.133248 0.205778 0.517261 ] [ 0.538997 0.437975 0.111409 ] [ 0.279767 0.058989 0.130441 ] [ 0.832434 0.248967 0.833261 ] [ 0.038997 0.062025 0.111409 ] [ 0.812628 0.946674 0.680289 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "Bi" "Bi" "Bi" "Bi" "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" "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" 11.5495411398 "source-unit" "angstrom" } "b" { "source-value" 7.84541011 "source-unit" "angstrom" } "c" { "source-value" 12.5627450554 "source-unit" "angstrom" } "beta" { "source-value" 103.259006558 "source-unit" "degree" } }