{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.821072 0.065051 0.039429 ] [ 0.678928 0.565051 0.460571 ] [ 0.178928 0.934949 0.960571 ] [ 0.321072 0.434949 0.539429 ] [ 0.503285 0.726199 0.819115 ] [ 0.003285 0.773801 0.319115 ] [ 0.996715 0.226199 0.680885 ] [ 0.496715 0.273801 0.180885 ] [ 0.673316 0.111786 0.472524 ] [ 0.459716 0.672241 0.129579 ] [ 0.959716 0.827759 0.629579 ] [ 0.352306 0.089483 0.743759 ] [ 0.744296 0.972691 0.712501 ] [ 0.540284 0.327759 0.870421 ] [ 0.040284 0.172241 0.370421 ] [ 0.826684 0.611786 0.027476 ] [ 0.852306 0.410517 0.243759 ] [ 0.755704 0.472691 0.787499 ] [ 0.647694 0.910517 0.256241 ] [ 0.244296 0.527309 0.212501 ] [ 0.326684 0.888214 0.527476 ] [ 0.255704 0.027309 0.287499 ] [ 0.147694 0.589483 0.756241 ] [ 0.173316 0.388214 0.972524 ] [ 0.564456 0.214171 0.399342 ] [ 0.688847 0.33994 0.849463 ] [ 0.313583 0.327208 0.017194 ] [ 0.811153 0.83994 0.650537 ] [ 0.311153 0.66006 0.150537 ] [ 0.475155 0.208294 0.760025 ] [ 0.440051 0.743449 0.005625 ] [ 0.768318 0.826866 0.244231 ] [ 0.901474 0.544593 0.324319 ] [ 0.401474 0.955407 0.824319 ] [ 0.059949 0.243449 0.494375 ] [ 0.667043 0.904003 0.792069 ] [ 0.098526 0.455407 0.675681 ] [ 0.147681 0.915598 0.227692 ] [ 0.329116 0.045717 0.600474 ] [ 0.186417 0.827208 0.482806 ] [ 0.975155 0.291706 0.260025 ] [ 0.966009 0.027061 0.338109 ] [ 0.364666 0.954153 0.40751 ] [ 0.852319 0.084402 0.772308 ] [ 0.524845 0.791706 0.239975 ] [ 0.686417 0.672792 0.982806 ] [ 0.829116 0.454283 0.100474 ] [ 0.188847 0.16006 0.349463 ] [ 0.268318 0.673134 0.744231 ] [ 0.731682 0.326866 0.255769 ] [ 0.231682 0.173134 0.755769 ] [ 0.864666 0.545847 0.90751 ] [ 0.813583 0.172792 0.517194 ] [ 0.598526 0.044593 0.175681 ] [ 0.033991 0.972939 0.661891 ] [ 0.635334 0.045847 0.59249 ] [ 0.352319 0.415598 0.272308 ] [ 0.940051 0.756551 0.505625 ] [ 0.670884 0.954283 0.399526 ] [ 0.559949 0.256551 0.994375 ] [ 0.064456 0.285829 0.899342 ] [ 0.435544 0.785829 0.600658 ] [ 0.332957 0.095997 0.207931 ] [ 0.533991 0.527061 0.161891 ] [ 0.832957 0.404003 0.707931 ] [ 0.024845 0.708294 0.739975 ] [ 0.935544 0.714171 0.100658 ] [ 0.647681 0.584402 0.727692 ] [ 0.167043 0.595997 0.292069 ] [ 0.466009 0.472939 0.838109 ] [ 0.170884 0.545717 0.899526 ] [ 0.135334 0.454153 0.09249 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Er" "Er" "Er" "Er" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.3771693011 "source-unit" "angstrom" } "b" { "source-value" 8.92294883 "source-unit" "angstrom" } "c" { "source-value" 11.2806927742 "source-unit" "angstrom" } "beta" { "source-value" 106.705258193 "source-unit" "degree" } }