{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.099538 0.753309 0.253859 ] [ 0.673088 0.41671 0.661259 ] [ 0.099538 0.246691 0.753859 ] [ 0.326912 0.58329 0.338741 ] [ 0.173088 0.08329 0.161259 ] [ 0.900462 0.246691 0.746141 ] [ 0.826912 0.91671 0.838741 ] [ 0.900462 0.753309 0.246141 ] [ 0.599538 0.253309 0.253859 ] [ 0.173088 0.91671 0.661259 ] [ 0.599538 0.746691 0.753859 ] [ 0.826912 0.08329 0.338741 ] [ 0.673088 0.58329 0.161259 ] [ 0.400462 0.746691 0.746141 ] [ 0.326912 0.41671 0.838741 ] [ 0.400462 0.253309 0.246141 ] [ 0.911867 0.264925 0.617175 ] [ 0.107092 0.262835 0.267516 ] [ 0.332583 0.64352 0.210391 ] [ 0.902398 0.933107 0.654474 ] [ 0.892908 0.737165 0.732484 ] [ 0.622814 0.832449 0.666342 ] [ 0.911867 0.735075 0.117175 ] [ 0.783068 0.426646 0.740291 ] [ 0.167417 0.14352 0.289609 ] [ 0.007112 0.402753 0.326434 ] [ 0.088133 0.735075 0.382825 ] [ 0.992888 0.597247 0.673566 ] [ 0.097602 0.933107 0.845526 ] [ 0.667417 0.35648 0.789609 ] [ 0.007112 0.597247 0.826434 ] [ 0.097602 0.066893 0.345526 ] [ 0.283068 0.073354 0.240291 ] [ 0.088133 0.264925 0.882825 ] [ 0.107092 0.737165 0.767516 ] [ 0.377186 0.167551 0.333658 ] [ 0.877186 0.332449 0.833658 ] [ 0.992888 0.402753 0.173566 ] [ 0.832583 0.85648 0.710391 ] [ 0.892908 0.262835 0.232484 ] [ 0.216932 0.573354 0.259709 ] [ 0.122814 0.667551 0.166342 ] [ 0.902398 0.066893 0.154474 ] [ 0.716932 0.926646 0.759709 ] [ 0.411867 0.764925 0.617175 ] [ 0.607092 0.762835 0.267516 ] [ 0.832583 0.14352 0.210391 ] [ 0.402398 0.433107 0.654474 ] [ 0.392908 0.237165 0.732484 ] [ 0.122814 0.332449 0.666342 ] [ 0.411867 0.235075 0.117175 ] [ 0.283068 0.926646 0.740291 ] [ 0.667417 0.64352 0.289609 ] [ 0.507112 0.902753 0.326434 ] [ 0.588133 0.235075 0.382825 ] [ 0.492888 0.097247 0.673566 ] [ 0.597602 0.433107 0.845526 ] [ 0.167417 0.85648 0.789609 ] [ 0.507112 0.097247 0.826434 ] [ 0.597602 0.566893 0.345526 ] [ 0.783068 0.573354 0.240291 ] [ 0.588133 0.764925 0.882825 ] [ 0.607092 0.237165 0.767516 ] [ 0.877186 0.667551 0.333658 ] [ 0.377186 0.832449 0.833658 ] [ 0.492888 0.902753 0.173566 ] [ 0.332583 0.35648 0.710391 ] [ 0.392908 0.762835 0.232484 ] [ 0.716932 0.073354 0.259709 ] [ 0.622814 0.167551 0.166342 ] [ 0.402398 0.566893 0.154474 ] [ 0.216932 0.426646 0.759709 ] [ 0.003149 0.605329 0.931673 ] [ 0.392954 0.990099 0.475012 ] [ 0.308764 0.208202 0.24414 ] [ 0 0.802682 0.25 ] [ 0.114232 0.909742 0.819006 ] [ 0.79114 0.401949 0.032315 ] [ 0.004056 0.807729 0.829199 ] [ 0.216413 0.213078 0.148879 ] [ 0.099373 0.512424 0.390348 ] [ 0.885768 0.909742 0.680994 ] [ 0.191236 0.708202 0.25586 ] [ 0.900627 0.487576 0.609652 ] [ 0.385245 0.651022 0.359342 ] [ 0.003149 0.394671 0.431673 ] [ 0.114232 0.090258 0.319006 ] [ 0 0.197318 0.75 ] [ 0.20886 0.598051 0.967685 ] [ 0.892954 0.509901 0.975012 ] [ 0.091619 0.836951 0.685294 ] [ 0.211868 0.89249 0.09164 ] [ 0.065111 0.154943 0.787576 ] [ 0.783587 0.786922 0.851121 ] [ 0.614755 0.348978 0.640658 ] [ 0.004056 0.192271 0.329199 ] [ 0.288132 0.39249 0.40836 ] [ 0.808764 0.291798 0.74414 ] [ 0.61304 0.010543 0.533514 ] [ 0.996851 0.605329 0.568327 ] [ 0.885768 0.090258 0.180994 ] [ 0.996851 0.394671 0.068327 ] [ 0.908381 0.836951 0.814706 ] [ 0.908381 0.163049 0.314706 ] [ 0.091619 0.163049 0.185294 ] [ 0.711868 0.60751 0.59164 ] [ 0.716413 0.286922 0.648879 ] [ 0.995944 0.192271 0.170801 ] [ 0.79114 0.598051 0.532315 ] [ 0.900627 0.512424 0.109652 ] [ 0.995944 0.807729 0.670801 ] [ 0.885245 0.848978 0.859342 ] [ 0.20886 0.401949 0.467685 ] [ 0.934889 0.845057 0.212424 ] [ 0.691236 0.791798 0.75586 ] [ 0.283587 0.713078 0.351121 ] [ 0.829082 0.296871 0.692309 ] [ 0.329082 0.203129 0.192309 ] [ 0.114755 0.151022 0.140658 ] [ 0.099373 0.487576 0.890348 ] [ 0.670918 0.796871 0.807691 ] [ 0.793898 0.108697 0.916179 ] [ 0.065111 0.845057 0.287576 ] [ 0.934889 0.154943 0.712424 ] [ 0.107046 0.490099 0.024988 ] [ 0.170918 0.703129 0.307691 ] [ 0.503149 0.105329 0.931673 ] [ 0.892954 0.490099 0.475012 ] [ 0.808764 0.708202 0.24414 ] [ 0.5 0.302682 0.25 ] [ 0.614232 0.409742 0.819006 ] [ 0.29114 0.901949 0.032315 ] [ 0.504056 0.307729 0.829199 ] [ 0.716413 0.713078 0.148879 ] [ 0.599373 0.012424 0.390348 ] [ 0.385768 0.409742 0.680994 ] [ 0.691236 0.208202 0.25586 ] [ 0.400627 0.987576 0.609652 ] [ 0.885245 0.151022 0.359342 ] [ 0.503149 0.894671 0.431673 ] [ 0.614232 0.590258 0.319006 ] [ 0.5 0.697318 0.75 ] [ 0.70886 0.098051 0.967685 ] [ 0.392954 0.009901 0.975012 ] [ 0.591619 0.336951 0.685294 ] [ 0.711868 0.39249 0.09164 ] [ 0.565111 0.654943 0.787576 ] [ 0.283587 0.286922 0.851121 ] [ 0.114755 0.848978 0.640658 ] [ 0.504056 0.692271 0.329199 ] [ 0.788132 0.89249 0.40836 ] [ 0.308764 0.791798 0.74414 ] [ 0.11304 0.510543 0.533514 ] [ 0.496851 0.105329 0.568327 ] [ 0.385768 0.590258 0.180994 ] [ 0.496851 0.894671 0.068327 ] [ 0.408381 0.336951 0.814706 ] [ 0.408381 0.663049 0.314706 ] [ 0.591619 0.663049 0.185294 ] [ 0.211868 0.10751 0.59164 ] [ 0.216413 0.786922 0.648879 ] [ 0.495944 0.692271 0.170801 ] [ 0.29114 0.098051 0.532315 ] [ 0.400627 0.012424 0.109652 ] [ 0.495944 0.307729 0.670801 ] [ 0.385245 0.348978 0.859342 ] [ 0.70886 0.901949 0.467685 ] [ 0.434889 0.345057 0.212424 ] [ 0.191236 0.291798 0.75586 ] [ 0.783587 0.213078 0.351121 ] [ 0.329082 0.796871 0.692309 ] [ 0.829082 0.703129 0.192309 ] [ 0.614755 0.651022 0.140658 ] [ 0.599373 0.987576 0.890348 ] [ 0.170918 0.296871 0.807691 ] [ 0.293898 0.608697 0.916179 ] [ 0.565111 0.345057 0.287576 ] [ 0.434889 0.654943 0.712424 ] [ 0.607046 0.990099 0.024988 ] [ 0.670918 0.203129 0.307691 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" 50.5206889882 "source-unit" "angstrom" } "b" { "source-value" 6.48406744739 "source-unit" "angstrom" } "c" { "source-value" 25.655199287 "source-unit" "angstrom" } "beta" { "source-value" 167.275560749 "source-unit" "degree" } }