{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0 0.375 ] [ 0.25 0 0.625 ] [ 0.836112 0.251862 0.823993 ] [ 0.001862 0.413888 0.573993 ] [ 0.998138 0.086112 0.073993 ] [ 0.663888 0.748138 0.823993 ] [ 0.163888 0.748138 0.176007 ] [ 0.998138 0.586112 0.426007 ] [ 0.001862 0.913888 0.926007 ] [ 0.336112 0.251862 0.176007 ] [ 0.039948 0.278769 0.902422 ] [ 0.028769 0.210052 0.652422 ] [ 0.971231 0.289948 0.152422 ] [ 0.460052 0.721231 0.902422 ] [ 0.960052 0.721231 0.097578 ] [ 0.971231 0.789948 0.347578 ] [ 0.028769 0.710052 0.847578 ] [ 0.539948 0.278769 0.097578 ] [ 0.760265 0.781349 0.394788 ] [ 0.031349 0.989735 0.644788 ] [ 0.468651 0.010265 0.644788 ] [ 0.239735 0.718651 0.894788 ] [ 0.239735 0.218651 0.605212 ] [ 0.968651 0.010265 0.355212 ] [ 0.531349 0.989735 0.355212 ] [ 0.760265 0.281349 0.105212 ] [ 0.177811 0.404123 0.098668 ] [ 0.154123 0.072189 0.848668 ] [ 0.345877 0.927811 0.848668 ] [ 0.322189 0.595877 0.098668 ] [ 0.822189 0.595877 0.901332 ] [ 0.845877 0.927811 0.151332 ] [ 0.654123 0.072189 0.151332 ] [ 0.677811 0.404123 0.901332 ] [ 0.25 0.5 0.875 ] [ 0.75 0.5 0.125 ] [ 0.336112 0.751862 0.323993 ] [ 0.501862 0.913888 0.073993 ] [ 0.498138 0.586112 0.573993 ] [ 0.163888 0.248138 0.323993 ] [ 0.663888 0.248138 0.676007 ] [ 0.498138 0.086112 0.926007 ] [ 0.501862 0.413888 0.426007 ] [ 0.836112 0.751862 0.676007 ] [ 0.539948 0.778769 0.402422 ] [ 0.528769 0.710052 0.152422 ] [ 0.471231 0.789948 0.652422 ] [ 0.960052 0.221231 0.402422 ] [ 0.460052 0.221231 0.597578 ] [ 0.471231 0.289948 0.847578 ] [ 0.528769 0.210052 0.347578 ] [ 0.039948 0.778769 0.597578 ] [ 0.260265 0.281349 0.894788 ] [ 0.531349 0.489735 0.144788 ] [ 0.968651 0.510265 0.144788 ] [ 0.739735 0.218651 0.394788 ] [ 0.739735 0.718651 0.105212 ] [ 0.468651 0.510265 0.855212 ] [ 0.031349 0.489735 0.855212 ] [ 0.260265 0.781349 0.605212 ] [ 0.677811 0.904123 0.598668 ] [ 0.654123 0.572189 0.348668 ] [ 0.845877 0.427811 0.348668 ] [ 0.822189 0.095877 0.598668 ] [ 0.322189 0.095877 0.401332 ] [ 0.345877 0.427811 0.651332 ] [ 0.154123 0.572189 0.651332 ] [ 0.177811 0.904123 0.401332 ] [ 0.833172 0.450666 0.73486 ] [ 0.700666 0.916828 0.98486 ] [ 0.799334 0.083172 0.98486 ] [ 0.166828 0.049334 0.23486 ] [ 0.166828 0.549334 0.26514 ] [ 0.299334 0.083172 0.01514 ] [ 0.200666 0.916828 0.01514 ] [ 0.833172 0.950666 0.76514 ] [ 0.333172 0.950666 0.23486 ] [ 0.200666 0.416828 0.48486 ] [ 0.299334 0.583172 0.48486 ] [ 0.666828 0.549334 0.73486 ] [ 0.666828 0.049334 0.76514 ] [ 0.799334 0.583172 0.51514 ] [ 0.700666 0.416828 0.51514 ] [ 0.333172 0.450666 0.26514 ] [ 0.040516 0.903585 0.166792 ] [ 0.653585 0.209484 0.916792 ] [ 0.846415 0.790516 0.916792 ] [ 0.459484 0.096415 0.166792 ] [ 0.959484 0.096415 0.833208 ] [ 0.346415 0.790516 0.083208 ] [ 0.153585 0.209484 0.083208 ] [ 0.540516 0.903585 0.833208 ] [ 0.882359 0.904188 0.527411 ] [ 0.154188 0.867641 0.777411 ] [ 0.345812 0.132359 0.777411 ] [ 0.117641 0.595812 0.027411 ] [ 0.117641 0.095812 0.472589 ] [ 0.845812 0.132359 0.222589 ] [ 0.654188 0.867641 0.222589 ] [ 0.882359 0.404188 0.972589 ] [ 0.540516 0.403585 0.666792 ] [ 0.153585 0.709484 0.416792 ] [ 0.346415 0.290516 0.416792 ] [ 0.959484 0.596415 0.666792 ] [ 0.459484 0.596415 0.333208 ] [ 0.846415 0.290516 0.583208 ] [ 0.653585 0.709484 0.583208 ] [ 0.040516 0.403585 0.333208 ] [ 0.382359 0.404188 0.027411 ] [ 0.654188 0.367641 0.277411 ] [ 0.845812 0.632359 0.277411 ] [ 0.617641 0.095812 0.527411 ] [ 0.617641 0.595812 0.972589 ] [ 0.345812 0.632359 0.722589 ] [ 0.154188 0.367641 0.722589 ] [ 0.382359 0.904188 0.472589 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.9612862402 "source-unit" "angstrom" } "c" { "source-value" 10.8452077106 "source-unit" "angstrom" } }