{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0.840706 0.540524 0.125691 ] [ 0.164711 0.518785 0.125733 ] [ 0.990503 0.997317 0.125207 ] [ 0.990707 0.015459 0.376688 ] [ 0.168332 0.536631 0.623479 ] [ 0.009293 0.015459 0.623312 ] [ 0.835289 0.518785 0.874267 ] [ 0.173333 0.510015 0.376946 ] [ 0.009497 0.997317 0.874793 ] [ 0.171417 0.855665 0.748556 ] [ 0.826667 0.510015 0.623054 ] [ 0.159294 0.540524 0.874309 ] [ 0.831668 0.536631 0.376521 ] [ 0.828583 0.855665 0.251444 ] [ 0 0.680953 0 ] [ 0.340706 0.040524 0.125691 ] [ 0.664711 0.018785 0.125733 ] [ 0.490503 0.497317 0.125207 ] [ 0.490707 0.515459 0.376688 ] [ 0.668332 0.036631 0.623479 ] [ 0.509293 0.515459 0.623312 ] [ 0.335289 0.018785 0.874267 ] [ 0.673333 0.010015 0.376946 ] [ 0.509497 0.497317 0.874793 ] [ 0.671417 0.355665 0.748556 ] [ 0.326667 0.010015 0.623054 ] [ 0.659294 0.040524 0.874309 ] [ 0.331668 0.036631 0.376521 ] [ 0.328583 0.355665 0.251444 ] [ 0.5 0.180953 0 ] [ 0.165063 0.213482 0.7502 ] [ 0.834937 0.213482 0.2498 ] [ 0.168531 0.856203 0.479356 ] [ 0.179588 0.864357 0.019121 ] [ 0.009221 0.672335 0.269582 ] [ 0 0.35074 0.5 ] [ 0.150177 0.176011 0.247682 ] [ 0.831469 0.856203 0.520644 ] [ 0.849823 0.176011 0.752318 ] [ 0 0.322742 0 ] [ 0.820412 0.864357 0.980879 ] [ 0.990779 0.672335 0.730418 ] [ 0.665063 0.713482 0.7502 ] [ 0.334937 0.713482 0.2498 ] [ 0.668531 0.356203 0.479356 ] [ 0.679588 0.364357 0.019121 ] [ 0.509221 0.172335 0.269582 ] [ 0.5 0.85074 0.5 ] [ 0.650177 0.676011 0.247682 ] [ 0.331469 0.356203 0.520644 ] [ 0.349823 0.676011 0.752318 ] [ 0.5 0.822742 0 ] [ 0.320412 0.364357 0.980879 ] [ 0.490779 0.172335 0.730418 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.8408326384 "source-unit" "angstrom" } "b" { "source-value" 7.4104577 "source-unit" "angstrom" } "c" { "source-value" 10.2381277541 "source-unit" "angstrom" } "beta" { "source-value" 90.6472081794 "source-unit" "degree" } }