{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.065714 0.346356 0.438437 ] [ 0.565714 0.653644 0.061563 ] [ 0.934286 0.653644 0.561563 ] [ 0.036291 0.800237 0.865058 ] [ 0.565714 0.153644 0.438437 ] [ 0.463709 0.300237 0.134942 ] [ 0.434286 0.846356 0.561563 ] [ 0.536291 0.199763 0.634942 ] [ 0.036291 0.300237 0.634942 ] [ 0.065714 0.846356 0.061563 ] [ 0.934286 0.153644 0.938437 ] [ 0.536291 0.699763 0.865058 ] [ 0.463709 0.800237 0.365058 ] [ 0.434286 0.346356 0.938437 ] [ 0.963709 0.199763 0.134942 ] [ 0.963709 0.699763 0.365058 ] [ 0.758321 0.880486 0.469615 ] [ 0.258321 0.619514 0.469615 ] [ 0.016758 0.568072 0.724881 ] [ 0.483242 0.068072 0.275119 ] [ 0.241679 0.619514 0.969615 ] [ 0.258321 0.119514 0.030385 ] [ 0.516758 0.931928 0.724881 ] [ 0.983242 0.431928 0.275119 ] [ 0.741679 0.380486 0.530385 ] [ 0.758321 0.380486 0.030385 ] [ 0.016758 0.068072 0.775119 ] [ 0.483242 0.568072 0.224881 ] [ 0.516758 0.431928 0.775119 ] [ 0.983242 0.931928 0.224881 ] [ 0.241679 0.119514 0.530385 ] [ 0.741679 0.880486 0.969615 ] [ 0.719223 0.940186 0.113137 ] [ 0.12537 0.380616 0.030037 ] [ 0.219223 0.559814 0.113137 ] [ 0.480596 0.349104 0.308435 ] [ 0.37463 0.880616 0.969963 ] [ 0.270227 0.526884 0.332069 ] [ 0.280777 0.059814 0.886863 ] [ 0.229773 0.026884 0.667931 ] [ 0.87463 0.119384 0.530037 ] [ 0.719223 0.440186 0.386863 ] [ 0.12537 0.880616 0.469963 ] [ 0.770227 0.473116 0.167931 ] [ 0.780777 0.440186 0.886863 ] [ 0.729773 0.473116 0.667931 ] [ 0.87463 0.619384 0.969963 ] [ 0.219223 0.059814 0.386863 ] [ 0.519404 0.650896 0.691565 ] [ 0.729773 0.973116 0.832069 ] [ 0.37463 0.380616 0.530037 ] [ 0.270227 0.026884 0.167931 ] [ 0.229773 0.526884 0.832069 ] [ 0.980596 0.150896 0.308435 ] [ 0.019404 0.349104 0.808435 ] [ 0.770227 0.973116 0.332069 ] [ 0.62537 0.119384 0.030037 ] [ 0.980596 0.650896 0.191565 ] [ 0.62537 0.619384 0.469963 ] [ 0.480596 0.849104 0.191565 ] [ 0.780777 0.940186 0.613137 ] [ 0.019404 0.849104 0.691565 ] [ 0.280777 0.559814 0.613137 ] [ 0.519404 0.150896 0.808435 ] [ 0.874408 0.869693 0.658998 ] [ 0.626293 0.525188 0.162244 ] [ 0.017344 0.670737 0.976019 ] [ 0.55183 0.275814 0.816115 ] [ 0.44817 0.224186 0.316115 ] [ 0.167126 0.960793 0.520605 ] [ 0.906355 0.414492 0.536141 ] [ 0.702509 0.884712 0.880842 ] [ 0.374408 0.630307 0.658998 ] [ 0.625592 0.869693 0.158998 ] [ 0.874672 0.580248 0.152218 ] [ 0.014275 0.89574 0.754347 ] [ 0.374672 0.919752 0.152218 ] [ 0.482656 0.670737 0.476019 ] [ 0.756368 0.358281 0.939 ] [ 0.05183 0.224186 0.816115 ] [ 0.626293 0.025188 0.337756 ] [ 0.195379 0.073487 0.729231 ] [ 0.593645 0.914492 0.463859 ] [ 0.832874 0.539207 0.020605 ] [ 0.344541 0.515924 0.14457 ] [ 0.155459 0.515924 0.64457 ] [ 0.584059 0.618145 0.276763 ] [ 0.260711 0.291897 0.541255 ] [ 0.482656 0.170737 0.023981 ] [ 0.406355 0.085508 0.536141 ] [ 0.167126 0.460793 0.979395 ] [ 0.195379 0.573487 0.770769 ] [ 0.702509 0.384712 0.619158 ] [ 0.915941 0.618145 0.776763 ] [ 0.517344 0.829263 0.976019 ] [ 0.915941 0.118145 0.723237 ] [ 0.260711 0.791897 0.958745 ] [ 0.874672 0.080248 0.347782 ] [ 0.485725 0.39574 0.245653 ] [ 0.760711 0.208103 0.541255 ] [ 0.379253 0.457755 0.591782 ] [ 0.304621 0.573487 0.270769 ] [ 0.017344 0.170737 0.523981 ] [ 0.985725 0.60426 0.254347 ] [ 0.667126 0.039207 0.979395 ] [ 0.985725 0.10426 0.245653 ] [ 0.304621 0.073487 0.229231 ] [ 0.593645 0.414492 0.036141 ] [ 0.125328 0.419752 0.847782 ] [ 0.014275 0.39574 0.745653 ] [ 0.620747 0.042245 0.091782 ] [ 0.584059 0.118145 0.223237 ] [ 0.125592 0.630307 0.158998 ] [ 0.256368 0.141719 0.939 ] [ 0.485725 0.89574 0.254347 ] [ 0.739289 0.708103 0.458745 ] [ 0.297491 0.115288 0.119158 ] [ 0.625328 0.080248 0.847782 ] [ 0.797491 0.384712 0.119158 ] [ 0.739289 0.208103 0.041255 ] [ 0.084059 0.381855 0.223237 ] [ 0.202509 0.115288 0.619158 ] [ 0.379253 0.957755 0.908218 ] [ 0.879253 0.042245 0.591782 ] [ 0.94817 0.275814 0.316115 ] [ 0.239289 0.291897 0.041255 ] [ 0.125328 0.919752 0.652218 ] [ 0.374408 0.130307 0.841002 ] [ 0.743632 0.858281 0.061 ] [ 0.760711 0.708103 0.958745 ] [ 0.332874 0.960793 0.020605 ] [ 0.373707 0.474812 0.837756 ] [ 0.332874 0.460793 0.479395 ] [ 0.406355 0.585508 0.963859 ] [ 0.344541 0.015924 0.35543 ] [ 0.625328 0.580248 0.652218 ] [ 0.844541 0.984076 0.14457 ] [ 0.44817 0.724186 0.183885 ] [ 0.655459 0.984076 0.64457 ] [ 0.879253 0.542245 0.908218 ] [ 0.415941 0.881855 0.776763 ] [ 0.05183 0.724186 0.683885 ] [ 0.093645 0.085508 0.036141 ] [ 0.374672 0.419752 0.347782 ] [ 0.120747 0.457755 0.091782 ] [ 0.844541 0.484076 0.35543 ] [ 0.620747 0.542245 0.408218 ] [ 0.743632 0.358281 0.439 ] [ 0.202509 0.615288 0.880842 ] [ 0.125592 0.130307 0.341002 ] [ 0.874408 0.369693 0.841002 ] [ 0.695379 0.426513 0.729231 ] [ 0.415941 0.381855 0.723237 ] [ 0.155459 0.015924 0.85543 ] [ 0.832874 0.039207 0.479395 ] [ 0.94817 0.775814 0.183885 ] [ 0.873707 0.025188 0.837756 ] [ 0.625592 0.369693 0.341002 ] [ 0.982656 0.329263 0.023981 ] [ 0.982656 0.829263 0.476019 ] [ 0.756368 0.858281 0.561 ] [ 0.239289 0.791897 0.458745 ] [ 0.514275 0.10426 0.745653 ] [ 0.804621 0.426513 0.229231 ] [ 0.695379 0.926513 0.770769 ] [ 0.084059 0.881855 0.276763 ] [ 0.655459 0.484076 0.85543 ] [ 0.667126 0.539207 0.520605 ] [ 0.243632 0.141719 0.439 ] [ 0.517344 0.329263 0.523981 ] [ 0.514275 0.60426 0.754347 ] [ 0.120747 0.957755 0.408218 ] [ 0.126293 0.974812 0.162244 ] [ 0.906355 0.914492 0.963859 ] [ 0.873707 0.525188 0.662244 ] [ 0.297491 0.615288 0.380842 ] [ 0.797491 0.884712 0.380842 ] [ 0.256368 0.641719 0.561 ] [ 0.093645 0.585508 0.463859 ] [ 0.243632 0.641719 0.061 ] [ 0.55183 0.775814 0.683885 ] [ 0.373707 0.974812 0.662244 ] [ 0.126293 0.474812 0.337756 ] [ 0.804621 0.926513 0.270769 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.67903565 "source-unit" "angstrom" } "b" { "source-value" 11.6945128 "source-unit" "angstrom" } "c" { "source-value" 22.44622579 "source-unit" "angstrom" } }