{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.752993 0.74895 0.335318 ] [ 0.737284 0.514809 0.408818 ] [ 0.237284 0.985191 0.591182 ] [ 0.747007 0.25105 0.835318 ] [ 0.262716 0.014809 0.091182 ] [ 0.247007 0.24895 0.164682 ] [ 0.252993 0.75105 0.664682 ] [ 0.762716 0.485191 0.908818 ] [ 0.253764 0.761414 0.769138 ] [ 0.264139 0.873262 0.155035 ] [ 0.371676 0.408403 0.176351 ] [ 0.959017 0.477137 0.460682 ] [ 0.128324 0.591597 0.676351 ] [ 0.246236 0.238586 0.269138 ] [ 0.020959 0.33826 0.151814 ] [ 0.42766 0.912247 0.673388 ] [ 0.040983 0.977137 0.039318 ] [ 0.100396 0.085308 0.521457 ] [ 0.540983 0.522863 0.960682 ] [ 0.628324 0.908403 0.323649 ] [ 0.764139 0.626738 0.844965 ] [ 0.399604 0.914692 0.021457 ] [ 0.235861 0.126738 0.655035 ] [ 0.459017 0.022863 0.539318 ] [ 0.479041 0.66174 0.651814 ] [ 0.735861 0.373262 0.344965 ] [ 0.979041 0.83826 0.348186 ] [ 0.753764 0.738586 0.230862 ] [ 0.899604 0.585308 0.978543 ] [ 0.871676 0.091597 0.823649 ] [ 0.57234 0.412247 0.826612 ] [ 0.520959 0.16174 0.848186 ] [ 0.07234 0.087753 0.173388 ] [ 0.746236 0.261414 0.730862 ] [ 0.600396 0.414692 0.478543 ] [ 0.92766 0.587753 0.326612 ] [ 0.356675 0.215738 0.0407 ] [ 0.143325 0.784262 0.5407 ] [ 0.527061 0.141275 0.126313 ] [ 0.972939 0.858725 0.626313 ] [ 0.856675 0.284262 0.9593 ] [ 0.643325 0.715738 0.4593 ] [ 0.027061 0.358725 0.873687 ] [ 0.472939 0.641275 0.373687 ] [ 0.050031 0.49269 0.685962 ] [ 0.985669 0.649074 0.021288 ] [ 0.936472 0.050418 0.20664 ] [ 0.380363 0.101679 0.856321 ] [ 0.753091 0.737911 0.16463 ] [ 0.253091 0.762089 0.83537 ] [ 0.746909 0.262089 0.66463 ] [ 0.485669 0.850926 0.978712 ] [ 0.880363 0.398321 0.143679 ] [ 0.550031 0.00731 0.314038 ] [ 0.764246 0.717804 0.805061 ] [ 0.735754 0.282196 0.305061 ] [ 0.514331 0.350926 0.521288 ] [ 0.598473 0.046552 0.505498 ] [ 0.063528 0.550418 0.29336 ] [ 0.119637 0.898321 0.356321 ] [ 0.949969 0.99269 0.814038 ] [ 0.235754 0.217804 0.694939 ] [ 0.619637 0.601679 0.643679 ] [ 0.401527 0.546552 0.994502 ] [ 0.449969 0.50731 0.185962 ] [ 0.901527 0.953448 0.005498 ] [ 0.246909 0.237911 0.33537 ] [ 0.436472 0.449582 0.79336 ] [ 0.098473 0.453448 0.494502 ] [ 0.563528 0.949582 0.70664 ] [ 0.014331 0.149074 0.478712 ] [ 0.264246 0.782196 0.194939 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "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" 6.95266945 "source-unit" "angstrom" } "b" { "source-value" 10.19053715 "source-unit" "angstrom" } "c" { "source-value" 17.54036945 "source-unit" "angstrom" } }