{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.635378 0.04582 0.693029 ] [ 0.364622 0.95418 0.306971 ] [ 0.031481 0.117331 0.148436 ] [ 0.125208 0.316788 0.445409 ] [ 0.796405 0.30486 0.977887 ] [ 0.203595 0.69514 0.022113 ] [ 0.812294 0.491971 0.270451 ] [ 0.968519 0.882669 0.851564 ] [ 0.874792 0.683212 0.554591 ] [ 0.187706 0.508029 0.729549 ] [ 0.290747 0.538566 0.261196 ] [ 0.495756 0.221396 0.125346 ] [ 0.84452 0.926724 0.345496 ] [ 0.15548 0.073276 0.654504 ] [ 0.754782 0.746317 0.089477 ] [ 0.504244 0.778604 0.874654 ] [ 0.245218 0.253683 0.910523 ] [ 0.638339 0.269882 0.470551 ] [ 0.709253 0.461434 0.738804 ] [ 0.361661 0.730118 0.529449 ] [ 0.301424 0.943808 0.565892 ] [ 0.883888 0.752498 0.388769 ] [ 0.104712 0.399136 0.268218 ] [ 0.254708 0.672728 0.183115 ] [ 0.266388 0.796868 0.86909 ] [ 0.299632 0.136065 0.778491 ] [ 0.634405 0.316327 0.613192 ] [ 0.961807 0.954572 0.676761 ] [ 0.116112 0.247502 0.611231 ] [ 0.418603 0.256118 0.413447 ] [ 0.057104 0.15689 0.958988 ] [ 0.700368 0.863935 0.221509 ] [ 0.809378 0.400861 0.436349 ] [ 0.895288 0.600864 0.731782 ] [ 0.038193 0.045428 0.323239 ] [ 0.942896 0.84311 0.041012 ] [ 0.190622 0.599139 0.563651 ] [ 0.581397 0.743882 0.586553 ] [ 0.806585 0.5525 0.100113 ] [ 0.444874 0.256572 0.995717 ] [ 0.555126 0.743428 0.004283 ] [ 0.193415 0.4475 0.899887 ] [ 0.517037 0.579028 0.778588 ] [ 0.745292 0.327272 0.816885 ] [ 0.698576 0.056192 0.434108 ] [ 0.658792 0.928929 0.851622 ] [ 0.365595 0.683673 0.386808 ] [ 0.482963 0.420972 0.221412 ] [ 0.733612 0.203132 0.13091 ] [ 0.341208 0.071071 0.148378 ] ] } "species" { "source-value" [ "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 6.80425677205 "source-unit" "angstrom" } "b" { "source-value" 7.81752746887 "source-unit" "angstrom" } "c" { "source-value" 11.9957644569 "source-unit" "angstrom" } "alpha" { "source-value" 105.651503785 "source-unit" "degree" } "beta" { "source-value" 92.4232181311 "source-unit" "degree" } "gamma" { "source-value" 93.9576004013 "source-unit" "degree" } }