{ "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" [ [ 0.007458 0.868403 0.203772 ] [ 0.927439 0.420964 0.620876 ] [ 0.76919 0.563159 0.046 ] [ 0.427439 0.079036 0.120876 ] [ 0.072561 0.579036 0.379124 ] [ 0.23081 0.436841 0.954 ] [ 0.507458 0.631597 0.703772 ] [ 0.492542 0.368403 0.296228 ] [ 0.572561 0.920964 0.879124 ] [ 0.73081 0.063159 0.454 ] [ 0.992542 0.131597 0.796228 ] [ 0.26919 0.936841 0.546 ] [ 0.053937 0.228843 0.289936 ] [ 0.946063 0.771157 0.710064 ] [ 0.446063 0.728843 0.210064 ] [ 0.878927 0.217346 0.102285 ] [ 0.553937 0.271157 0.789936 ] [ 0.378927 0.282654 0.602285 ] [ 0.621073 0.717346 0.397715 ] [ 0.121073 0.782654 0.897715 ] [ 0.267775 0.372571 0.746335 ] [ 0.767775 0.127429 0.246335 ] [ 0.671307 0.182932 0.646224 ] [ 0.328693 0.817068 0.353776 ] [ 0.232225 0.872571 0.753665 ] [ 0.794598 0.739986 0.551854 ] [ 0.205402 0.260014 0.448146 ] [ 0.294598 0.760014 0.051854 ] [ 0.732225 0.627429 0.253665 ] [ 0.171307 0.317068 0.146224 ] [ 0.705402 0.239986 0.948146 ] [ 0.828693 0.682932 0.853776 ] [ 0.070741 0.928906 0.682796 ] [ 0.986579 0.633796 0.929636 ] [ 0.250654 0.658518 0.134228 ] [ 0.929259 0.071094 0.317204 ] [ 0.429259 0.428906 0.817204 ] [ 0.234315 0.939147 0.85865 ] [ 0.024545 0.324805 0.402869 ] [ 0.335876 0.217279 0.725367 ] [ 0.147738 0.825483 0.389594 ] [ 0.750654 0.841482 0.634228 ] [ 0.734315 0.560853 0.35865 ] [ 0.647738 0.674517 0.889594 ] [ 0.141292 0.866335 0.021067 ] [ 0.858708 0.133665 0.978933 ] [ 0.749346 0.341482 0.865772 ] [ 0.164124 0.717279 0.774633 ] [ 0.834804 0.616323 0.750075 ] [ 0.475455 0.824805 0.097131 ] [ 0.352262 0.325483 0.110406 ] [ 0.975455 0.675195 0.597131 ] [ 0.397471 0.66124 0.333049 ] [ 0.897471 0.83876 0.833049 ] [ 0.852262 0.174517 0.610406 ] [ 0.102529 0.16124 0.166951 ] [ 0.013421 0.366204 0.070364 ] [ 0.765685 0.060853 0.14135 ] [ 0.165196 0.383677 0.249925 ] [ 0.818432 0.80973 0.451297 ] [ 0.334804 0.883677 0.250075 ] [ 0.408902 0.878688 0.712612 ] [ 0.265685 0.439147 0.64135 ] [ 0.641292 0.633665 0.521067 ] [ 0.524545 0.175195 0.902869 ] [ 0.181568 0.19027 0.548703 ] [ 0.591098 0.121312 0.287388 ] [ 0.908902 0.621312 0.212612 ] [ 0.570741 0.571094 0.182796 ] [ 0.318432 0.69027 0.951297 ] [ 0.513421 0.133796 0.570364 ] [ 0.602529 0.33876 0.666951 ] [ 0.091098 0.378688 0.787388 ] [ 0.681568 0.30973 0.048703 ] [ 0.835876 0.282721 0.225367 ] [ 0.249346 0.158518 0.365772 ] [ 0.358708 0.366335 0.478933 ] [ 0.664124 0.782721 0.274633 ] [ 0.665196 0.116323 0.749925 ] [ 0.486579 0.866204 0.429636 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.96996780382 "source-unit" "angstrom" } "b" { "source-value" 12.6222171 "source-unit" "angstrom" } "c" { "source-value" 18.0231668805 "source-unit" "angstrom" } "beta" { "source-value" 96.7506289428 "source-unit" "degree" } }