{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pca2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.687985 0.421111 0.283695 ] [ 0.970783 0.021837 0.541136 ] [ 0.470783 0.978163 0.541136 ] [ 0.029217 0.978163 0.041136 ] [ 0.567773 0.51109 0.583701 ] [ 0.312015 0.578889 0.783695 ] [ 0.187985 0.578889 0.283695 ] [ 0.812015 0.421111 0.783695 ] [ 0.067773 0.48891 0.583701 ] [ 0.932227 0.51109 0.083701 ] [ 0.432227 0.48891 0.083701 ] [ 0.529217 0.021837 0.041136 ] [ 0.77176 0.026923 0.725694 ] [ 0.472163 0.314805 0.800741 ] [ 0.524408 0.057142 0.77128 ] [ 0.164805 0.214237 0.549393 ] [ 0.30147 0.894285 0.59169 ] [ 0.92602 0.511731 0.905536 ] [ 0.466335 0.599158 0.220784 ] [ 0.664805 0.785763 0.549393 ] [ 0.42602 0.488269 0.905536 ] [ 0.72824 0.026923 0.225694 ] [ 0.975592 0.057142 0.27128 ] [ 0.033665 0.599158 0.720784 ] [ 0.527837 0.685195 0.300741 ] [ 0.19853 0.894285 0.09169 ] [ 0.475592 0.942858 0.27128 ] [ 0.335195 0.214237 0.049393 ] [ 0.835195 0.785763 0.049393 ] [ 0.22824 0.973077 0.225694 ] [ 0.024408 0.942858 0.77128 ] [ 0.027837 0.314805 0.300741 ] [ 0.966335 0.400842 0.220784 ] [ 0.57398 0.511731 0.405536 ] [ 0.533665 0.400842 0.720784 ] [ 0.80147 0.105715 0.59169 ] [ 0.27176 0.973077 0.725694 ] [ 0.972163 0.685195 0.800741 ] [ 0.07398 0.488269 0.405536 ] [ 0.69853 0.105715 0.09169 ] [ 0.256321 0.741413 0.029685 ] [ 0.743679 0.258587 0.529685 ] [ 0.756321 0.258587 0.029685 ] [ 0.243679 0.741413 0.529685 ] [ 0.937968 0.851978 0.402366 ] [ 0.233498 0.916603 0.656146 ] [ 0.056544 0.16425 0.971612 ] [ 0.586993 0.637705 0.364975 ] [ 0.661296 0.000817 0.772369 ] [ 0.503799 0.178341 0.802579 ] [ 0.1792 0.313049 0.592051 ] [ 0.413254 0.98583 0.740237 ] [ 0.323039 0.57498 0.214422 ] [ 0.437177 0.480265 0.979377 ] [ 0.086993 0.362295 0.364975 ] [ 0.3208 0.313049 0.092051 ] [ 0.852594 0.895872 0.011805 ] [ 0.077526 0.605958 0.364278 ] [ 0.733498 0.083397 0.656146 ] [ 0.577526 0.394042 0.364278 ] [ 0.6792 0.686951 0.592051 ] [ 0.943456 0.83575 0.471612 ] [ 0.086746 0.98583 0.240237 ] [ 0.562823 0.519735 0.479377 ] [ 0.922474 0.394042 0.864278 ] [ 0.913254 0.01417 0.740237 ] [ 0.062032 0.148022 0.902366 ] [ 0.913007 0.637705 0.864975 ] [ 0.586746 0.01417 0.240237 ] [ 0.676961 0.42502 0.714422 ] [ 0.443456 0.16425 0.471612 ] [ 0.422474 0.605958 0.864278 ] [ 0.003799 0.821659 0.802579 ] [ 0.766502 0.083397 0.156146 ] [ 0.996201 0.178341 0.302579 ] [ 0.176961 0.57498 0.714422 ] [ 0.545763 0.563514 0.161048 ] [ 0.413007 0.362295 0.864975 ] [ 0.562032 0.851978 0.902366 ] [ 0.556544 0.83575 0.971612 ] [ 0.838704 0.000817 0.272369 ] [ 0.454237 0.436486 0.661048 ] [ 0.062823 0.480265 0.479377 ] [ 0.437968 0.148022 0.402366 ] [ 0.045763 0.436486 0.161048 ] [ 0.954237 0.563514 0.661048 ] [ 0.266502 0.916603 0.156146 ] [ 0.338704 0.999183 0.272369 ] [ 0.161296 0.999183 0.772369 ] [ 0.147406 0.104128 0.511805 ] [ 0.823039 0.42502 0.214422 ] [ 0.647406 0.895872 0.511805 ] [ 0.8208 0.686951 0.092051 ] [ 0.352594 0.104128 0.011805 ] [ 0.937177 0.519735 0.979377 ] [ 0.496201 0.821659 0.302579 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "Br" "Br" "Br" "Br" "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" "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" 9.4521129 "source-unit" "angstrom" } "b" { "source-value" 9.92551224 "source-unit" "angstrom" } "c" { "source-value" 17.85110524 "source-unit" "angstrom" } }