{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.003804 0.380716 0.063351 ] [ 0.003804 0.119284 0.563351 ] [ 0.990983 0.804038 0.179602 ] [ 0.990983 0.695962 0.679602 ] [ 0.509017 0.304038 0.179602 ] [ 0.509017 0.195962 0.679602 ] [ 0.496196 0.619284 0.563351 ] [ 0.496196 0.880716 0.063351 ] [ 0.503804 0.380716 0.436649 ] [ 0.503804 0.119284 0.936649 ] [ 0.490983 0.695962 0.820398 ] [ 0.490983 0.804038 0.320398 ] [ 0.009017 0.304038 0.320398 ] [ 0.009017 0.195962 0.820398 ] [ 0.996196 0.880716 0.436649 ] [ 0.996196 0.619284 0.936649 ] [ 0.144089 0.944887 0.297156 ] [ 0.144089 0.555113 0.797156 ] [ 0.14887 0.263677 0.449739 ] [ 0.14887 0.236323 0.949739 ] [ 0.190472 0.087591 0.116326 ] [ 0.190472 0.412409 0.616326 ] [ 0.309528 0.587591 0.116326 ] [ 0.309528 0.912409 0.616326 ] [ 0.35113 0.763677 0.449739 ] [ 0.35113 0.736323 0.949739 ] [ 0.355911 0.444887 0.297156 ] [ 0.355911 0.055113 0.797156 ] [ 0.644089 0.555113 0.702844 ] [ 0.644089 0.944887 0.202844 ] [ 0.64887 0.263677 0.050261 ] [ 0.64887 0.236323 0.550261 ] [ 0.690472 0.087591 0.383674 ] [ 0.690472 0.412409 0.883674 ] [ 0.809528 0.587591 0.383674 ] [ 0.809528 0.912409 0.883674 ] [ 0.85113 0.763677 0.050261 ] [ 0.85113 0.736323 0.550261 ] [ 0.855911 0.444887 0.202844 ] [ 0.855911 0.055113 0.702844 ] [ 0.071641 0.396792 0.459894 ] [ 0.071641 0.103208 0.959894 ] [ 0.09386 0.090306 0.279907 ] [ 0.09386 0.409694 0.779907 ] [ 0.085284 0.13643 0.482993 ] [ 0.085284 0.36357 0.982993 ] [ 0.089981 0.905968 0.349766 ] [ 0.089981 0.594032 0.849766 ] [ 0.089142 0.178769 0.081802 ] [ 0.089142 0.321231 0.581802 ] [ 0.093486 0.831797 0.258905 ] [ 0.093486 0.668203 0.758905 ] [ 0.094731 0.01556 0.156184 ] [ 0.094731 0.48444 0.656184 ] [ 0.139419 0.21263 0.394084 ] [ 0.139419 0.28737 0.894084 ] [ 0.188921 0.447334 0.29688 ] [ 0.188921 0.052666 0.79688 ] [ 0.202255 0.680472 0.143448 ] [ 0.202255 0.819528 0.643448 ] [ 0.190258 0.766564 0.465791 ] [ 0.190258 0.733436 0.965791 ] [ 0.24008 0.01895 0.580957 ] [ 0.24008 0.48105 0.080957 ] [ 0.25992 0.51895 0.580957 ] [ 0.25992 0.98105 0.080957 ] [ 0.309742 0.233436 0.965791 ] [ 0.309742 0.266564 0.465791 ] [ 0.297745 0.180472 0.143448 ] [ 0.297745 0.319528 0.643448 ] [ 0.311079 0.947334 0.29688 ] [ 0.311079 0.552666 0.79688 ] [ 0.360581 0.71263 0.394084 ] [ 0.360581 0.78737 0.894084 ] [ 0.405269 0.98444 0.656184 ] [ 0.405269 0.51556 0.156184 ] [ 0.406514 0.331797 0.258905 ] [ 0.406514 0.168203 0.758905 ] [ 0.410858 0.678769 0.081802 ] [ 0.410858 0.821231 0.581802 ] [ 0.410019 0.094032 0.849766 ] [ 0.410019 0.405968 0.349766 ] [ 0.414716 0.86357 0.982993 ] [ 0.414716 0.63643 0.482993 ] [ 0.40614 0.590306 0.279907 ] [ 0.40614 0.909694 0.779907 ] [ 0.428359 0.603208 0.959894 ] [ 0.428359 0.896792 0.459894 ] [ 0.571641 0.396792 0.040106 ] [ 0.571641 0.103208 0.540106 ] [ 0.59386 0.090306 0.220093 ] [ 0.59386 0.409694 0.720093 ] [ 0.585284 0.13643 0.017007 ] [ 0.585284 0.36357 0.517007 ] [ 0.589981 0.594032 0.650234 ] [ 0.589981 0.905968 0.150234 ] [ 0.589142 0.178769 0.418198 ] [ 0.589142 0.321231 0.918198 ] [ 0.593486 0.831797 0.241095 ] [ 0.593486 0.668203 0.741095 ] [ 0.594731 0.01556 0.343816 ] [ 0.594731 0.48444 0.843816 ] [ 0.639419 0.21263 0.105916 ] [ 0.639419 0.28737 0.605916 ] [ 0.688921 0.447334 0.20312 ] [ 0.688921 0.052666 0.70312 ] [ 0.702255 0.680472 0.356552 ] [ 0.702255 0.819528 0.856552 ] [ 0.690258 0.766564 0.034209 ] [ 0.690258 0.733436 0.534209 ] [ 0.74008 0.48105 0.419043 ] [ 0.74008 0.01895 0.919043 ] [ 0.75992 0.98105 0.419043 ] [ 0.75992 0.51895 0.919043 ] [ 0.809742 0.266564 0.034209 ] [ 0.809742 0.233436 0.534209 ] [ 0.797745 0.180472 0.356552 ] [ 0.797745 0.319528 0.856552 ] [ 0.811079 0.552666 0.70312 ] [ 0.811079 0.947334 0.20312 ] [ 0.860581 0.71263 0.105916 ] [ 0.860581 0.78737 0.605916 ] [ 0.905269 0.51556 0.343816 ] [ 0.905269 0.98444 0.843816 ] [ 0.906514 0.331797 0.241095 ] [ 0.906514 0.168203 0.741095 ] [ 0.910858 0.678769 0.418198 ] [ 0.910858 0.821231 0.918198 ] [ 0.910019 0.405968 0.150234 ] [ 0.910019 0.094032 0.650234 ] [ 0.914716 0.63643 0.017007 ] [ 0.914716 0.86357 0.517007 ] [ 0.90614 0.590306 0.220093 ] [ 0.90614 0.909694 0.720093 ] [ 0.928359 0.603208 0.540106 ] [ 0.928359 0.896792 0.040106 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" "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" 9.07261311 "source-unit" "angstrom" } "b" { "source-value" 9.23258612 "source-unit" "angstrom" } "c" { "source-value" 25.45404564 "source-unit" "angstrom" } }