{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.96444 0.884571 0.809221 ] [ 0.35476 0.377036 0.003633 ] [ 0.706383 0.37502 0.499032 ] [ 0.64524 0.877036 0.496367 ] [ 0.03556 0.384571 0.690779 ] [ 0.96444 0.615429 0.309221 ] [ 0.03556 0.115429 0.190779 ] [ 0.293617 0.87502 0.000968 ] [ 0.35476 0.122964 0.503633 ] [ 0.293617 0.62498 0.500968 ] [ 0.64524 0.622964 0.996367 ] [ 0.706383 0.12498 0.999032 ] [ 0.676127 0.636735 0.361162 ] [ 0.500133 0.134488 0.340891 ] [ 0.500133 0.365512 0.840891 ] [ 0.676127 0.863265 0.861162 ] [ 0.698488 0.128614 0.188418 ] [ 0.499867 0.865512 0.659109 ] [ 0.499867 0.634488 0.159109 ] [ 0.698488 0.371386 0.688418 ] [ 0.301512 0.871386 0.811582 ] [ 0.323873 0.136735 0.138838 ] [ 0.323873 0.363265 0.638838 ] [ 0.301512 0.628614 0.311582 ] [ 0.510237 0.128389 0.115029 ] [ 0.201285 0.006956 0.836692 ] [ 0.212119 0.23517 0.591611 ] [ 0.489763 0.628389 0.384971 ] [ 0.806369 0.246413 0.654622 ] [ 0.212119 0.26483 0.091611 ] [ 0.527413 0.007372 0.605194 ] [ 0.527413 0.492628 0.105194 ] [ 0.215321 0.996124 0.110822 ] [ 0.787881 0.73517 0.908389 ] [ 0.472587 0.507372 0.894806 ] [ 0.193631 0.753587 0.345378 ] [ 0.659443 0.654694 0.247215 ] [ 0.664681 0.137507 0.294275 ] [ 0.510237 0.371611 0.615029 ] [ 0.340557 0.345306 0.752785 ] [ 0.505121 0.256631 0.418092 ] [ 0.787881 0.76483 0.408389 ] [ 0.798715 0.993044 0.163308 ] [ 0.335319 0.862493 0.705725 ] [ 0.494879 0.743369 0.581908 ] [ 0.494879 0.756631 0.081908 ] [ 0.489763 0.871611 0.884971 ] [ 0.505121 0.243369 0.918092 ] [ 0.472587 0.992628 0.394806 ] [ 0.806369 0.253587 0.154622 ] [ 0.193631 0.746413 0.845378 ] [ 0.215321 0.503876 0.610822 ] [ 0.798715 0.506956 0.663308 ] [ 0.659443 0.845306 0.747215 ] [ 0.340557 0.154694 0.252785 ] [ 0.784679 0.003876 0.889178 ] [ 0.664681 0.362493 0.794275 ] [ 0.784679 0.496124 0.389178 ] [ 0.201285 0.493044 0.336692 ] [ 0.335319 0.637507 0.205725 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "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" "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" 8.36318216949 "source-unit" "angstrom" } "b" { "source-value" 9.57996007 "source-unit" "angstrom" } "c" { "source-value" 14.7599688536 "source-unit" "angstrom" } "beta" { "source-value" 101.711157295 "source-unit" "degree" } }