{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F222" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.794819 ] [ 0 0.208993 0 ] [ 0.791365 0 0 ] [ 0.75 0.25 0.042815 ] [ 0.208635 0 0 ] [ 0.039718 0.25 0.75 ] [ 0.5 0 0.705181 ] [ 0 0.791007 0 ] [ 0.460282 0.25 0.75 ] [ 0.25 0.25 0.957185 ] [ 0 0.5 0.294819 ] [ 0 0.708993 0.5 ] [ 0.791365 0.5 0.5 ] [ 0.75 0.75 0.542815 ] [ 0.208635 0.5 0.5 ] [ 0.039718 0.75 0.25 ] [ 0.5 0.5 0.205181 ] [ 0 0.291007 0.5 ] [ 0.460282 0.75 0.25 ] [ 0.25 0.75 0.457185 ] [ 0.5 0 0.294819 ] [ 0.5 0.208993 0.5 ] [ 0.291365 0 0.5 ] [ 0.25 0.25 0.542815 ] [ 0.708635 0 0.5 ] [ 0.539718 0.25 0.25 ] [ 0 0 0.205181 ] [ 0.5 0.791007 0.5 ] [ 0.960282 0.25 0.25 ] [ 0.75 0.25 0.457185 ] [ 0.5 0.5 0.794819 ] [ 0.5 0.708993 0 ] [ 0.291365 0.5 0 ] [ 0.25 0.75 0.042815 ] [ 0.708635 0.5 0 ] [ 0.539718 0.75 0.75 ] [ 0 0.5 0.705181 ] [ 0.5 0.291007 0 ] [ 0.960282 0.75 0.75 ] [ 0.75 0.75 0.957185 ] [ 0.373799 0.876918 0.873447 ] [ 0.373799 0.623082 0.626553 ] [ 0.126201 0.623082 0.873447 ] [ 0.126201 0.876918 0.626553 ] [ 0.373799 0.376918 0.373447 ] [ 0.373799 0.123082 0.126553 ] [ 0.126201 0.123082 0.373447 ] [ 0.126201 0.376918 0.126553 ] [ 0.873799 0.876918 0.373447 ] [ 0.873799 0.623082 0.126553 ] [ 0.626201 0.623082 0.373447 ] [ 0.626201 0.876918 0.126553 ] [ 0.873799 0.376918 0.873447 ] [ 0.873799 0.123082 0.626553 ] [ 0.626201 0.123082 0.873447 ] [ 0.626201 0.376918 0.626553 ] [ 0.25 0.25 0.75 ] [ 0 0 0 ] [ 0.25 0.75 0.25 ] [ 0 0.5 0.5 ] [ 0.75 0.25 0.25 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.75 ] [ 0.5 0.5 0 ] [ 0.909507 0.41055 0.092146 ] [ 0.841716 0.161769 0.84359 ] [ 0.658284 0.161769 0.65641 ] [ 0.158284 0.838231 0.84359 ] [ 0.090493 0.41055 0.907854 ] [ 0.590493 0.08945 0.092146 ] [ 0.409507 0.08945 0.907854 ] [ 0.341716 0.838231 0.65641 ] [ 0.909507 0.91055 0.592146 ] [ 0.841716 0.661769 0.34359 ] [ 0.658284 0.661769 0.15641 ] [ 0.158284 0.338231 0.34359 ] [ 0.090493 0.91055 0.407854 ] [ 0.590493 0.58945 0.592146 ] [ 0.409507 0.58945 0.407854 ] [ 0.341716 0.338231 0.15641 ] [ 0.409507 0.41055 0.592146 ] [ 0.341716 0.161769 0.34359 ] [ 0.158284 0.161769 0.15641 ] [ 0.658284 0.838231 0.34359 ] [ 0.590493 0.41055 0.407854 ] [ 0.090493 0.08945 0.592146 ] [ 0.909507 0.08945 0.407854 ] [ 0.841716 0.838231 0.15641 ] [ 0.409507 0.91055 0.092146 ] [ 0.341716 0.661769 0.84359 ] [ 0.158284 0.661769 0.65641 ] [ 0.658284 0.338231 0.84359 ] [ 0.590493 0.91055 0.907854 ] [ 0.090493 0.58945 0.092146 ] [ 0.909507 0.58945 0.907854 ] [ 0.841716 0.338231 0.65641 ] [ 0.978607 0.349496 0.105598 ] [ 0.901059 0.147854 0.776357 ] [ 0.40325 0.482542 0.647057 ] [ 0.853923 0.233162 0.900759 ] [ 0.849084 0.396156 0.026087 ] [ 0.315302 0.189777 0.68655 ] [ 0.315302 0.310223 0.81345 ] [ 0.771861 0.103815 0.858212 ] [ 0.228139 0.896185 0.858212 ] [ 0.728139 0.103815 0.641788 ] [ 0.184698 0.189777 0.81345 ] [ 0.184698 0.310223 0.68655 ] [ 0.650916 0.103844 0.026087 ] [ 0.150916 0.396156 0.973913 ] [ 0.146077 0.766838 0.900759 ] [ 0.146077 0.233162 0.099241 ] [ 0.09675 0.017458 0.647057 ] [ 0.09675 0.482542 0.852943 ] [ 0.598941 0.147854 0.723643 ] [ 0.098941 0.852146 0.776357 ] [ 0.063724 0.935654 0.06193 ] [ 0.063724 0.064346 0.93807 ] [ 0.521393 0.150504 0.105598 ] [ 0.021393 0.349496 0.894402 ] [ 0.478607 0.150504 0.894402 ] [ 0.936276 0.935654 0.93807 ] [ 0.936276 0.064346 0.06193 ] [ 0.401059 0.852146 0.723643 ] [ 0.40325 0.017458 0.852943 ] [ 0.853923 0.766838 0.099241 ] [ 0.349084 0.103844 0.973913 ] [ 0.271861 0.896185 0.641788 ] [ 0.978607 0.849496 0.605598 ] [ 0.901059 0.647854 0.276357 ] [ 0.40325 0.982542 0.147057 ] [ 0.853923 0.733162 0.400759 ] [ 0.849084 0.896156 0.526087 ] [ 0.315302 0.689777 0.18655 ] [ 0.315302 0.810223 0.31345 ] [ 0.771861 0.603815 0.358212 ] [ 0.228139 0.396185 0.358212 ] [ 0.728139 0.603815 0.141788 ] [ 0.184698 0.689777 0.31345 ] [ 0.184698 0.810223 0.18655 ] [ 0.650916 0.603844 0.526087 ] [ 0.150916 0.896156 0.473913 ] [ 0.146077 0.266838 0.400759 ] [ 0.146077 0.733162 0.599241 ] [ 0.09675 0.517458 0.147057 ] [ 0.09675 0.982542 0.352943 ] [ 0.598941 0.647854 0.223643 ] [ 0.098941 0.352146 0.276357 ] [ 0.063724 0.435654 0.56193 ] [ 0.063724 0.564346 0.43807 ] [ 0.521393 0.650504 0.605598 ] [ 0.021393 0.849496 0.394402 ] [ 0.478607 0.650504 0.394402 ] [ 0.936276 0.435654 0.43807 ] [ 0.936276 0.564346 0.56193 ] [ 0.401059 0.352146 0.223643 ] [ 0.40325 0.517458 0.352943 ] [ 0.853923 0.266838 0.599241 ] [ 0.349084 0.603844 0.473913 ] [ 0.271861 0.396185 0.141788 ] [ 0.478607 0.349496 0.605598 ] [ 0.401059 0.147854 0.276357 ] [ 0.90325 0.482542 0.147057 ] [ 0.353923 0.233162 0.400759 ] [ 0.349084 0.396156 0.526087 ] [ 0.815302 0.189777 0.18655 ] [ 0.815302 0.310223 0.31345 ] [ 0.271861 0.103815 0.358212 ] [ 0.728139 0.896185 0.358212 ] [ 0.228139 0.103815 0.141788 ] [ 0.684698 0.189777 0.31345 ] [ 0.684698 0.310223 0.18655 ] [ 0.150916 0.103844 0.526087 ] [ 0.650916 0.396156 0.473913 ] [ 0.646077 0.766838 0.400759 ] [ 0.646077 0.233162 0.599241 ] [ 0.59675 0.017458 0.147057 ] [ 0.59675 0.482542 0.352943 ] [ 0.098941 0.147854 0.223643 ] [ 0.598941 0.852146 0.276357 ] [ 0.563724 0.935654 0.56193 ] [ 0.563724 0.064346 0.43807 ] [ 0.021393 0.150504 0.605598 ] [ 0.521393 0.349496 0.394402 ] [ 0.978607 0.150504 0.394402 ] [ 0.436276 0.935654 0.43807 ] [ 0.436276 0.064346 0.56193 ] [ 0.901059 0.852146 0.223643 ] [ 0.90325 0.017458 0.352943 ] [ 0.353923 0.766838 0.599241 ] [ 0.849084 0.103844 0.473913 ] [ 0.771861 0.896185 0.141788 ] [ 0.478607 0.849496 0.105598 ] [ 0.401059 0.647854 0.776357 ] [ 0.90325 0.982542 0.647057 ] [ 0.353923 0.733162 0.900759 ] [ 0.349084 0.896156 0.026087 ] [ 0.815302 0.689777 0.68655 ] [ 0.815302 0.810223 0.81345 ] [ 0.271861 0.603815 0.858212 ] [ 0.728139 0.396185 0.858212 ] [ 0.228139 0.603815 0.641788 ] [ 0.684698 0.689777 0.81345 ] [ 0.684698 0.810223 0.68655 ] [ 0.150916 0.603844 0.026087 ] [ 0.650916 0.896156 0.973913 ] [ 0.646077 0.266838 0.900759 ] [ 0.646077 0.733162 0.099241 ] [ 0.59675 0.517458 0.647057 ] [ 0.59675 0.982542 0.852943 ] [ 0.098941 0.647854 0.723643 ] [ 0.598941 0.352146 0.776357 ] [ 0.563724 0.435654 0.06193 ] [ 0.563724 0.564346 0.93807 ] [ 0.021393 0.650504 0.105598 ] [ 0.521393 0.849496 0.894402 ] [ 0.978607 0.650504 0.894402 ] [ 0.436276 0.435654 0.93807 ] [ 0.436276 0.564346 0.06193 ] [ 0.901059 0.352146 0.723643 ] [ 0.90325 0.517458 0.852943 ] [ 0.353923 0.266838 0.099241 ] [ 0.849084 0.603844 0.973913 ] [ 0.771861 0.396185 0.641788 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "P" "P" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" "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" 14.02041452 "source-unit" "angstrom" } "b" { "source-value" 14.15057218 "source-unit" "angstrom" } "c" { "source-value" 14.38680074 "source-unit" "angstrom" } }