{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.906478 0.75 0.294097 ] [ 0.658713 0.75 0.924169 ] [ 0.341287 0.25 0.075831 ] [ 0.093522 0.25 0.705903 ] [ 0.65275 0.75 0.586748 ] [ 0.34725 0.25 0.413252 ] [ 0.790134 0.25 0.42795 ] [ 0.622389 0.25 0.773604 ] [ 0.377611 0.75 0.226396 ] [ 0.209866 0.75 0.57205 ] [ 0.850394 0.25 0.084656 ] [ 0.149606 0.75 0.915344 ] [ 0.293727 0.527172 0.264094 ] [ 0.675284 0.469576 0.436192 ] [ 0.324716 0.530424 0.563808 ] [ 0.475862 0.25 0.853458 ] [ 0.675284 0.030424 0.436192 ] [ 0.324716 0.969576 0.563808 ] [ 0.524138 0.75 0.146542 ] [ 0.992997 0.25 0.4052 ] [ 0.293727 0.972828 0.264094 ] [ 0.007003 0.75 0.5948 ] [ 0.706273 0.027172 0.735906 ] [ 0.706273 0.472828 0.735906 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ho" "Ho" "B" "B" "B" "B" "Cl" "Cl" "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" 6.4630332078 "source-unit" "angstrom" } "b" { "source-value" 5.34574624 "source-unit" "angstrom" } "c" { "source-value" 11.4691395152 "source-unit" "angstrom" } "beta" { "source-value" 95.8966670556 "source-unit" "degree" } }