{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.988527 0 0.960577 ] [ 0.509594 0.250221 0.458521 ] [ 0.509594 0.749779 0.458521 ] [ 0.50972 0.5 0.458611 ] [ 0.010377 0.875724 0.040316 ] [ 0.010092 0.625078 0.041372 ] [ 0.010092 0.374922 0.041372 ] [ 0.010377 0.124276 0.040316 ] [ 0.989938 0.750197 0.959624 ] [ 0.98986 0.5 0.959561 ] [ 0.989938 0.249803 0.959624 ] [ 0.508067 0 0.458944 ] [ 0.490346 0.624962 0.540442 ] [ 0.490346 0.375038 0.540442 ] [ 0.490879 0.874264 0.540698 ] [ 0.490879 0.125736 0.540698 ] [ 0.999972 0.937461 0.500003 ] [ 0.500241 0.062553 0.999606 ] [ 0.500241 0.937447 0.999606 ] [ 0.498948 0.812521 0.001996 ] [ 0.499422 0.562496 0.001578 ] [ 0.499422 0.437504 0.001578 ] [ 0.499965 0.312609 0.001642 ] [ 0.499965 0.687391 0.001642 ] [ 0.498948 0.187479 0.001996 ] [ 0.999972 0.062539 0.500003 ] [ 0.998957 0.812392 0.497879 ] [ 0.999729 0.562479 0.498656 ] [ 0.000038 0.312449 0.49848 ] [ 0.000038 0.687551 0.49848 ] [ 0.999729 0.437521 0.498656 ] [ 0.998957 0.187608 0.497879 ] [ 0.920696 0.874958 0.479328 ] [ 0.919758 0.374977 0.481421 ] [ 0.919758 0.625023 0.481421 ] [ 0.920696 0.125042 0.479328 ] [ 0.779599 0.949207 0.219035 ] [ 0.784767 0.698097 0.214977 ] [ 0.782857 0.801763 0.215423 ] [ 0.779599 0.050793 0.219035 ] [ 0.784419 0.448124 0.215189 ] [ 0.782857 0.198237 0.215423 ] [ 0.784767 0.301903 0.214977 ] [ 0.784419 0.551876 0.215189 ] [ 0.711659 0.05293 0.712133 ] [ 0.71457 0.80172 0.71562 ] [ 0.716116 0.551594 0.715895 ] [ 0.716589 0.301637 0.716371 ] [ 0.711659 0.94707 0.712133 ] [ 0.716589 0.698363 0.716371 ] [ 0.716116 0.448406 0.715895 ] [ 0.71457 0.19828 0.71562 ] [ 0.581369 0.374994 0.980746 ] [ 0.581625 0.874987 0.982874 ] [ 0.581369 0.625006 0.980746 ] [ 0.581625 0.125013 0.982874 ] [ 0.417356 0 0.015559 ] [ 0.4196 0.250023 0.018628 ] [ 0.4196 0.749977 0.018628 ] [ 0.419309 0.5 0.018863 ] [ 0.289647 0.927885 0.28863 ] [ 0.284901 0.676959 0.285066 ] [ 0.284371 0.426901 0.284959 ] [ 0.283041 0.177052 0.284052 ] [ 0.283041 0.822948 0.284052 ] [ 0.284901 0.323041 0.285066 ] [ 0.284371 0.573099 0.284959 ] [ 0.289647 0.072115 0.28863 ] [ 0.214545 0.823365 0.785112 ] [ 0.215949 0.573448 0.784022 ] [ 0.216609 0.323401 0.783927 ] [ 0.222189 0.074338 0.779398 ] [ 0.222189 0.925662 0.779398 ] [ 0.215949 0.426552 0.784022 ] [ 0.214545 0.176635 0.785112 ] [ 0.216609 0.676599 0.783927 ] [ 0.077355 0 0.52252 ] [ 0.080966 0.749972 0.519402 ] [ 0.080966 0.250028 0.519402 ] [ 0.081135 0.5 0.519327 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" "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" 5.44356093 "source-unit" "angstrom" } "b" { "source-value" 30.92930972 "source-unit" "angstrom" } "c" { "source-value" 5.50063986 "source-unit" "angstrom" } "beta" { "source-value" 90.20678903 "source-unit" "degree" } }