{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnca" } "basis-atom-coordinates" { "source-value" [ [ 0.197537 0.324534 0.811269 ] [ 0.695519 0.661354 0.940436 ] [ 0.760705 0.176979 0.055981 ] [ 0.739295 0.676979 0.555981 ] [ 0.697537 0.324534 0.188731 ] [ 0.304481 0.338646 0.059564 ] [ 0.25 0.5 0.318707 ] [ 0.75 0 0.181293 ] [ 0.195519 0.838646 0.559564 ] [ 0.239295 0.823021 0.944019 ] [ 0.239295 0.676979 0.444019 ] [ 0.195519 0.661354 0.059564 ] [ 0.739295 0.823021 0.055981 ] [ 0.260705 0.176979 0.944019 ] [ 0.304481 0.161354 0.559564 ] [ 0.802463 0.824534 0.688731 ] [ 0.25 0 0.818707 ] [ 0.302463 0.675466 0.811269 ] [ 0.695519 0.838646 0.440436 ] [ 0.260705 0.323021 0.444019 ] [ 0.302463 0.824534 0.311269 ] [ 0.760705 0.323021 0.555981 ] [ 0.197537 0.175466 0.311269 ] [ 0.802463 0.675466 0.188731 ] [ 0.75 0.5 0.681293 ] [ 0.697537 0.175466 0.688731 ] [ 0.804481 0.338646 0.940436 ] [ 0.804481 0.161354 0.440436 ] [ 0.75 0.5 0.424192 ] [ 0.25 0.5 0.177635 ] [ 0.25 0 0.677635 ] [ 0.75 0.5 0.822365 ] [ 0.75 0 0.924192 ] [ 0.75 0 0.322365 ] [ 0.25 0.5 0.575808 ] [ 0.25 0 0.075808 ] [ 0.75 0 0.571107 ] [ 0.25 0 0.428893 ] [ 0.25 0.5 0.928893 ] [ 0.251336 0.668531 0.672334 ] [ 0.248664 0.331469 0.672334 ] [ 0.751336 0.831469 0.827666 ] [ 0.248664 0.168531 0.172334 ] [ 0.751336 0.668531 0.327666 ] [ 0.75 0.5 0.071107 ] [ 0.251336 0.831469 0.172334 ] [ 0.748664 0.168531 0.827666 ] [ 0.748664 0.331469 0.327666 ] [ 0.090453 0.226615 0.123868 ] [ 0.537965 0.459155 0.772974 ] [ 0.47408 0.449939 0.392234 ] [ 0.403469 0.098807 0.653891 ] [ 0.618987 0.074978 0.529544 ] [ 0.450877 0.401721 0.643128 ] [ 0.393288 0.725084 0.89432 ] [ 0.909547 0.773385 0.876132 ] [ 0.360328 0.077489 0.030015 ] [ 0.455945 0.622949 0.717865 ] [ 0.393288 0.774916 0.39432 ] [ 0.403469 0.401193 0.153891 ] [ 0.893288 0.774916 0.60568 ] [ 0.582407 0.767311 0.783547 ] [ 0.993055 0.752193 0.497162 ] [ 0.950877 0.401721 0.356872 ] [ 0.096531 0.901193 0.653891 ] [ 0.955945 0.622949 0.282135 ] [ 0.973967 0.450049 0.110394 ] [ 0.450877 0.098279 0.143128 ] [ 0.52592 0.949939 0.107766 ] [ 0.881013 0.925022 0.529544 ] [ 0.582407 0.732689 0.283547 ] [ 0.473967 0.049951 0.389606 ] [ 0.47408 0.050061 0.892234 ] [ 0.950877 0.098279 0.856872 ] [ 0.993055 0.747807 0.997162 ] [ 0.006945 0.252193 0.002838 ] [ 0.639672 0.577489 0.469985 ] [ 0.590453 0.226615 0.876132 ] [ 0.139672 0.577489 0.530015 ] [ 0.381013 0.925022 0.470456 ] [ 0.006945 0.247807 0.502838 ] [ 0.97408 0.449939 0.607766 ] [ 0.417593 0.232689 0.216453 ] [ 0.537965 0.040845 0.272974 ] [ 0.506945 0.252193 0.997162 ] [ 0.52592 0.550061 0.607766 ] [ 0.97408 0.050061 0.107766 ] [ 0.549123 0.598279 0.356872 ] [ 0.549123 0.901721 0.856872 ] [ 0.909547 0.726615 0.376132 ] [ 0.106712 0.225084 0.39432 ] [ 0.973967 0.049951 0.610394 ] [ 0.544055 0.122949 0.782135 ] [ 0.118987 0.074978 0.470456 ] [ 0.044055 0.122949 0.217865 ] [ 0.955945 0.877051 0.782135 ] [ 0.096531 0.598807 0.153891 ] [ 0.049123 0.598279 0.643128 ] [ 0.026033 0.950049 0.389606 ] [ 0.044055 0.377051 0.717865 ] [ 0.526033 0.549951 0.110394 ] [ 0.139672 0.922511 0.030015 ] [ 0.962035 0.540845 0.772974 ] [ 0.409547 0.726615 0.623868 ] [ 0.596531 0.598807 0.846109 ] [ 0.473967 0.450049 0.889606 ] [ 0.903469 0.098807 0.346109 ] [ 0.082407 0.767311 0.216453 ] [ 0.606712 0.225084 0.60568 ] [ 0.903469 0.401193 0.846109 ] [ 0.090453 0.273385 0.623868 ] [ 0.590453 0.273385 0.376132 ] [ 0.639672 0.922511 0.969985 ] [ 0.526033 0.950049 0.610394 ] [ 0.917593 0.232689 0.783547 ] [ 0.409547 0.773385 0.123868 ] [ 0.881013 0.574978 0.029544 ] [ 0.106712 0.274916 0.89432 ] [ 0.618987 0.425022 0.029544 ] [ 0.417593 0.267311 0.716453 ] [ 0.02592 0.949939 0.892234 ] [ 0.893288 0.725084 0.10568 ] [ 0.462035 0.959155 0.727026 ] [ 0.360328 0.422511 0.530015 ] [ 0.082407 0.732689 0.716453 ] [ 0.606712 0.274916 0.10568 ] [ 0.462035 0.540845 0.227026 ] [ 0.506945 0.247807 0.497162 ] [ 0.860328 0.077489 0.969985 ] [ 0.037965 0.040845 0.727026 ] [ 0.962035 0.959155 0.272974 ] [ 0.917593 0.267311 0.283547 ] [ 0.493055 0.752193 0.502838 ] [ 0.493055 0.747807 0.002838 ] [ 0.381013 0.574978 0.970456 ] [ 0.02592 0.550061 0.392234 ] [ 0.037965 0.459155 0.227026 ] [ 0.860328 0.422511 0.469985 ] [ 0.544055 0.377051 0.282135 ] [ 0.049123 0.901721 0.143128 ] [ 0.026033 0.549951 0.889606 ] [ 0.118987 0.425022 0.970456 ] [ 0.596531 0.901193 0.346109 ] [ 0.455945 0.877051 0.217865 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "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" 5.41023783 "source-unit" "angstrom" } "b" { "source-value" 16.34719327 "source-unit" "angstrom" } "c" { "source-value" 24.07850951 "source-unit" "angstrom" } }