{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.36607 0.591526 ] [ 0.25 0.13393 0.091526 ] [ 0.75 0.63393 0.408474 ] [ 0.75 0.86607 0.908474 ] [ 0.25 0.384644 0.859274 ] [ 0.25 0.115356 0.359274 ] [ 0.75 0.615356 0.140726 ] [ 0.75 0.884644 0.640726 ] [ 0.25 0.239259 0.755884 ] [ 0.25 0.260741 0.255884 ] [ 0.75 0.760741 0.244116 ] [ 0.75 0.739259 0.744116 ] [ 0.144876 0.127788 0.806995 ] [ 0.355124 0.372212 0.306995 ] [ 0.644876 0.872212 0.193005 ] [ 0.855124 0.627788 0.693005 ] [ 0.855124 0.872212 0.193005 ] [ 0.644876 0.627788 0.693005 ] [ 0.355124 0.127788 0.806995 ] [ 0.144876 0.372212 0.306995 ] [ 0.955066 0.272533 0.88619 ] [ 0.544934 0.227467 0.38619 ] [ 0.455066 0.727467 0.11381 ] [ 0.044934 0.772533 0.61381 ] [ 0.044934 0.727467 0.11381 ] [ 0.455066 0.772533 0.61381 ] [ 0.544934 0.272533 0.88619 ] [ 0.955066 0.227467 0.38619 ] [ 0.050509 0.33267 0.950502 ] [ 0.449491 0.16733 0.450502 ] [ 0.550509 0.66733 0.049498 ] [ 0.949491 0.83267 0.549498 ] [ 0.949491 0.66733 0.049498 ] [ 0.550509 0.83267 0.549498 ] [ 0.449491 0.33267 0.950502 ] [ 0.050509 0.16733 0.450502 ] [ 0.101131 0.158938 0.919518 ] [ 0.398869 0.341062 0.419518 ] [ 0.601131 0.841062 0.080482 ] [ 0.898869 0.658938 0.580482 ] [ 0.898869 0.841062 0.080482 ] [ 0.601131 0.658938 0.580482 ] [ 0.398869 0.158938 0.919518 ] [ 0.101131 0.341062 0.419518 ] [ 0.118792 0.529534 0.76762 ] [ 0.381208 0.970466 0.26762 ] [ 0.618792 0.470466 0.23238 ] [ 0.881208 0.029534 0.73238 ] [ 0.881208 0.470466 0.23238 ] [ 0.618792 0.029534 0.73238 ] [ 0.381208 0.529534 0.76762 ] [ 0.118792 0.970466 0.26762 ] [ 0.022624 0.58878 0.830908 ] [ 0.477376 0.91122 0.330908 ] [ 0.522624 0.41122 0.169092 ] [ 0.977376 0.08878 0.669092 ] [ 0.977376 0.41122 0.169092 ] [ 0.522624 0.08878 0.669092 ] [ 0.477376 0.58878 0.830908 ] [ 0.022624 0.91122 0.330908 ] [ 0.971221 0.410724 0.800304 ] [ 0.528779 0.089276 0.300304 ] [ 0.471221 0.589276 0.199696 ] [ 0.028779 0.910724 0.699696 ] [ 0.028779 0.589276 0.199696 ] [ 0.471221 0.910724 0.699696 ] [ 0.528779 0.410724 0.800304 ] [ 0.971221 0.089276 0.300304 ] [ 0.354215 0.645389 0.908884 ] [ 0.145785 0.854611 0.408884 ] [ 0.854215 0.354611 0.091116 ] [ 0.645785 0.145389 0.591116 ] [ 0.645785 0.354611 0.091116 ] [ 0.854215 0.145389 0.591116 ] [ 0.145785 0.645389 0.908884 ] [ 0.354215 0.854611 0.408884 ] [ 0.25 0.53725 0.961325 ] [ 0.25 0.96275 0.461325 ] [ 0.75 0.46275 0.038675 ] [ 0.75 0.03725 0.538675 ] [ 0.25 0.20048 0.800996 ] [ 0.25 0.29952 0.300996 ] [ 0.75 0.79952 0.199004 ] [ 0.75 0.70048 0.699004 ] [ 0.07086 0.276564 0.908919 ] [ 0.42914 0.223436 0.408919 ] [ 0.57086 0.723436 0.091081 ] [ 0.92914 0.776564 0.591081 ] [ 0.92914 0.723436 0.091081 ] [ 0.57086 0.776564 0.591081 ] [ 0.42914 0.276564 0.908919 ] [ 0.07086 0.223436 0.408919 ] [ 0.072253 0.488079 0.809144 ] [ 0.427747 0.011921 0.309144 ] [ 0.572253 0.511921 0.190856 ] [ 0.927747 0.988079 0.690856 ] [ 0.927747 0.511921 0.190856 ] [ 0.572253 0.988079 0.690856 ] [ 0.427747 0.488079 0.809144 ] [ 0.072253 0.011921 0.309144 ] [ 0.25 0.571668 0.915571 ] [ 0.25 0.928332 0.415571 ] [ 0.75 0.428332 0.084429 ] [ 0.75 0.071668 0.584429 ] [ 0.25 0.090453 0.557464 ] [ 0.25 0.409547 0.057464 ] [ 0.75 0.909547 0.442536 ] [ 0.75 0.590453 0.942536 ] [ 0.007267 0.373269 0.652333 ] [ 0.492733 0.126731 0.152333 ] [ 0.507267 0.626731 0.347667 ] [ 0.992733 0.873269 0.847667 ] [ 0.992733 0.626731 0.347667 ] [ 0.507267 0.873269 0.847667 ] [ 0.492733 0.373269 0.652333 ] [ 0.007267 0.126731 0.152333 ] [ 0.25 0.535843 0.510157 ] [ 0.25 0.964157 0.010157 ] [ 0.75 0.464157 0.489843 ] [ 0.75 0.035843 0.989843 ] [ 0.25 0.738381 0.698734 ] [ 0.25 0.761619 0.198734 ] [ 0.75 0.261619 0.301266 ] [ 0.75 0.238381 0.801266 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Co" "Co" "Co" "Co" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.82769104 "source-unit" "angstrom" } "b" { "source-value" 8.27724165 "source-unit" "angstrom" } "c" { "source-value" 21.69926904 "source-unit" "angstrom" } }