{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_122" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.595445 ] [ 0 0 0.904555 ] [ 0.5 0 0.654555 ] [ 0.5 0 0.845445 ] [ 0 0 0.095445 ] [ 0.5 0.5 0.404555 ] [ 0 0.5 0.154555 ] [ 0 0.5 0.345445 ] [ 0.578511 0.136144 0.964634 ] [ 0.613775 0.81384 0.563668 ] [ 0.386225 0.31384 0.686332 ] [ 0.380879 0.590735 0.66023 ] [ 0.81384 0.886225 0.813668 ] [ 0.31384 0.113775 0.936332 ] [ 0.386225 0.18616 0.563668 ] [ 0.68616 0.886225 0.936332 ] [ 0.421489 0.863856 0.964634 ] [ 0.078511 0.863856 0.785366 ] [ 0.636144 0.078511 0.535366 ] [ 0.590735 0.119121 0.91023 ] [ 0.363856 0.921489 0.535366 ] [ 0.909265 0.119121 0.83977 ] [ 0.636144 0.421489 0.714634 ] [ 0.619121 0.090735 0.58977 ] [ 0.613775 0.68616 0.686332 ] [ 0.619121 0.409265 0.66023 ] [ 0.090735 0.880879 0.83977 ] [ 0.363856 0.578511 0.714634 ] [ 0.18616 0.113775 0.813668 ] [ 0.409265 0.880879 0.91023 ] [ 0.921489 0.136144 0.785366 ] [ 0.380879 0.909265 0.58977 ] [ 0.078511 0.636144 0.464634 ] [ 0.113775 0.31384 0.063668 ] [ 0.886225 0.81384 0.186332 ] [ 0.880879 0.090735 0.16023 ] [ 0.31384 0.386225 0.313668 ] [ 0.81384 0.613775 0.436332 ] [ 0.886225 0.68616 0.063668 ] [ 0.18616 0.386225 0.436332 ] [ 0.921489 0.363856 0.464634 ] [ 0.578511 0.363856 0.285366 ] [ 0.136144 0.578511 0.035366 ] [ 0.090735 0.619121 0.41023 ] [ 0.863856 0.421489 0.035366 ] [ 0.409265 0.619121 0.33977 ] [ 0.136144 0.921489 0.214634 ] [ 0.119121 0.590735 0.08977 ] [ 0.113775 0.18616 0.186332 ] [ 0.119121 0.909265 0.16023 ] [ 0.590735 0.380879 0.33977 ] [ 0.863856 0.078511 0.214634 ] [ 0.68616 0.613775 0.313668 ] [ 0.909265 0.380879 0.41023 ] [ 0.421489 0.636144 0.285366 ] [ 0.880879 0.409265 0.08977 ] [ 0.195428 0.676223 0.812967 ] [ 0.254042 0.444977 0.571027 ] [ 0.5 0.5 0.753267 ] [ 0.745958 0.555023 0.571027 ] [ 0.828675 0.328675 0.75 ] [ 0.444977 0.245958 0.821027 ] [ 0.190898 0.363504 0.718283 ] [ 0.520735 0.322664 0.529401 ] [ 0.823777 0.195428 0.562967 ] [ 0.176223 0.695428 0.687033 ] [ 0.617609 0.700925 0.9021 ] [ 0.555023 0.754042 0.821027 ] [ 0.25 0.736549 0.875 ] [ 0.322664 0.979265 0.779401 ] [ 0.200925 0.117609 0.5979 ] [ 0.479265 0.822664 0.720599 ] [ 0.863504 0.690898 0.781717 ] [ 0 0 0.746733 ] [ 0.823777 0.304572 0.687033 ] [ 0.809102 0.636496 0.718283 ] [ 0.304572 0.676223 0.937033 ] [ 0.254042 0.055023 0.678973 ] [ 0.520735 0.177336 0.720599 ] [ 0.822664 0.020735 0.970599 ] [ 0.763451 0.25 0.625 ] [ 0.363504 0.309102 0.968283 ] [ 0.171325 0.671325 0.75 ] [ 0.799075 0.882391 0.5979 ] [ 0.177336 0.979265 0.970599 ] [ 0.328675 0.671325 0 ] [ 0.236549 0.75 0.625 ] [ 0.75 0.263451 0.875 ] [ 0.745958 0.944977 0.678973 ] [ 0.117609 0.299075 0.8479 ] [ 0.382391 0.299075 0.9021 ] [ 0 0.5 0.503267 ] [ 0.809102 0.863504 0.531717 ] [ 0.677336 0.020735 0.779401 ] [ 0.200925 0.382391 0.6521 ] [ 0.176223 0.804572 0.562967 ] [ 0.136496 0.309102 0.781717 ] [ 0.695428 0.323777 0.937033 ] [ 0.636496 0.690898 0.968283 ] [ 0.479265 0.677336 0.529401 ] [ 0.190898 0.136496 0.531717 ] [ 0.671325 0.328675 0 ] [ 0 0.5 0.996733 ] [ 0.882391 0.700925 0.8479 ] [ 0.799075 0.617609 0.6521 ] [ 0.944977 0.754042 0.928973 ] [ 0.055023 0.245958 0.928973 ] [ 0.804572 0.323777 0.812967 ] [ 0.695428 0.176223 0.312967 ] [ 0.754042 0.944977 0.071027 ] [ 0 0 0.253267 ] [ 0.245958 0.055023 0.071027 ] [ 0.328675 0.828675 0.25 ] [ 0.944977 0.745958 0.321027 ] [ 0.690898 0.863504 0.218283 ] [ 0.020735 0.822664 0.029401 ] [ 0.323777 0.695428 0.062967 ] [ 0.676223 0.195428 0.187033 ] [ 0.117609 0.200925 0.4021 ] [ 0.055023 0.254042 0.321027 ] [ 0.75 0.236549 0.375 ] [ 0.822664 0.479265 0.279401 ] [ 0.700925 0.617609 0.0979 ] [ 0.979265 0.322664 0.220599 ] [ 0.363504 0.190898 0.281717 ] [ 0.5 0.5 0.246733 ] [ 0.323777 0.804572 0.187033 ] [ 0.309102 0.136496 0.218283 ] [ 0.804572 0.176223 0.437033 ] [ 0.754042 0.555023 0.178973 ] [ 0.020735 0.677336 0.220599 ] [ 0.322664 0.520735 0.470599 ] [ 0.263451 0.75 0.125 ] [ 0.863504 0.809102 0.468283 ] [ 0.671325 0.171325 0.25 ] [ 0.299075 0.382391 0.0979 ] [ 0.677336 0.479265 0.470599 ] [ 0.828675 0.171325 0.5 ] [ 0.736549 0.25 0.125 ] [ 0.25 0.763451 0.375 ] [ 0.245958 0.444977 0.178973 ] [ 0.617609 0.799075 0.3479 ] [ 0.882391 0.799075 0.4021 ] [ 0.5 0 0.003267 ] [ 0.309102 0.363504 0.031717 ] [ 0.177336 0.520735 0.279401 ] [ 0.700925 0.882391 0.1521 ] [ 0.676223 0.304572 0.062967 ] [ 0.636496 0.809102 0.281717 ] [ 0.195428 0.823777 0.437033 ] [ 0.136496 0.190898 0.468283 ] [ 0.979265 0.177336 0.029401 ] [ 0.690898 0.636496 0.031717 ] [ 0.171325 0.828675 0.5 ] [ 0.5 0 0.496733 ] [ 0.382391 0.200925 0.3479 ] [ 0.299075 0.117609 0.1521 ] [ 0.444977 0.254042 0.428973 ] [ 0.555023 0.745958 0.428973 ] [ 0.304572 0.823777 0.312967 ] [ 0.272811 0.98691 0.838403 ] [ 0.5 0 0.883643 ] [ 0.772811 0.01309 0.911597 ] [ 0.5 0 0.616357 ] [ 0 0 0.866357 ] [ 0.48691 0.727189 0.588403 ] [ 0.51309 0.227189 0.661597 ] [ 0.727189 0.01309 0.838403 ] [ 0.227189 0.98691 0.911597 ] [ 0.48691 0.772811 0.661597 ] [ 0.51309 0.272811 0.588403 ] [ 0.5 0.5 0.633643 ] [ 0.772811 0.48691 0.338403 ] [ 0 0.5 0.383643 ] [ 0.272811 0.51309 0.411597 ] [ 0 0.5 0.116357 ] [ 0.5 0.5 0.366357 ] [ 0.98691 0.227189 0.088403 ] [ 0.01309 0.727189 0.161597 ] [ 0.227189 0.51309 0.338403 ] [ 0.727189 0.48691 0.411597 ] [ 0.98691 0.272811 0.161597 ] [ 0.01309 0.772811 0.088403 ] [ 0 0 0.133643 ] ] } "species" { "source-value" [ "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.51236453 "source-unit" "angstrom" } "c" { "source-value" 55.29689355 "source-unit" "angstrom" } }