{ "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" [ [ 0.5 0 0.5 ] [ 0.640312 0.390547 0.568289 ] [ 0.359688 0.609453 0.431711 ] [ 0.919174 0.162776 0.701393 ] [ 0.080826 0.837224 0.298607 ] [ 0.947132 0.431282 0.228119 ] [ 0.052868 0.568718 0.771881 ] [ 0.621111 0.16446 0.056805 ] [ 0.378889 0.83554 0.943195 ] [ 0.768078 0.778768 0.630789 ] [ 0.231922 0.221232 0.369211 ] [ 0.185653 0.884838 0.64235 ] [ 0.814347 0.115162 0.35765 ] [ 0.705697 0.430634 0.897313 ] [ 0.294303 0.569366 0.102687 ] [ 0.320806 0.256059 0.701294 ] [ 0.679194 0.743941 0.298706 ] [ 0.800374 0.808971 0.951995 ] [ 0.199626 0.191029 0.048005 ] [ 0.633266 0.978893 0.768623 ] [ 0.366734 0.021107 0.231377 ] [ 0.491408 0.668462 0.701456 ] [ 0.508592 0.331538 0.298544 ] [ 0.00025 0.015042 0.124572 ] [ 0.99975 0.984958 0.875428 ] [ 0.88605 0.573722 0.486666 ] [ 0.11395 0.426278 0.513334 ] [ 0.251843 0.833602 0.501174 ] [ 0.748157 0.166398 0.498826 ] [ 0.971163 0.905504 0.615663 ] [ 0.028837 0.094496 0.384337 ] [ 0.379965 0.233993 0.557127 ] [ 0.620035 0.766007 0.442873 ] [ 0.135779 0.336652 0.695196 ] [ 0.864221 0.663348 0.304804 ] [ 0.242656 0.756956 0.737141 ] [ 0.757344 0.243044 0.262859 ] [ 0.81302 0.394279 0.778476 ] [ 0.18698 0.605721 0.221524 ] [ 0.774553 0.345591 0.021466 ] [ 0.225447 0.654409 0.978534 ] [ 0.489151 0.368556 0.825554 ] [ 0.510849 0.631444 0.174446 ] [ 0.300165 0.071413 0.729542 ] [ 0.699835 0.928587 0.270458 ] [ 0.637624 0.924404 0.941448 ] [ 0.362376 0.075596 0.058552 ] [ 0.723876 0.630658 0.964956 ] [ 0.276124 0.369342 0.035044 ] [ 0.885107 0.788162 0.820836 ] [ 0.114893 0.211838 0.179164 ] [ 0.674975 0.978494 0.686898 ] [ 0.325025 0.021506 0.313102 ] [ 0.556758 0.636144 0.632628 ] [ 0.443242 0.363856 0.367372 ] [ 0.963742 0.892244 0.096156 ] [ 0.036258 0.107756 0.903844 ] [ 0.855572 0.576174 0.57287 ] [ 0.144428 0.423826 0.42713 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Al" "Al" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "H" "H" "H" "H" "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" 7.74564145 "source-unit" "angstrom" } "b" { "source-value" 8.43478777 "source-unit" "angstrom" } "c" { "source-value" 10.46796865 "source-unit" "angstrom" } "alpha" { "source-value" 103.7822239 "source-unit" "degree" } "beta" { "source-value" 104.53412806 "source-unit" "degree" } "gamma" { "source-value" 94.01498617 "source-unit" "degree" } }