{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.245291 0.000631 0.421271 ] [ 0.745291 0.499369 0.578729 ] [ 0.263669 0.750404 0.921389 ] [ 0.254709 0.500631 0.421271 ] [ 0.763669 0.749596 0.078611 ] [ 0.254709 0.500631 0.078729 ] [ 0.763669 0.749596 0.421389 ] [ 0.236331 0.250404 0.578611 ] [ 0.754709 0.999369 0.921271 ] [ 0.754709 0.999369 0.578729 ] [ 0.236331 0.250404 0.921389 ] [ 0.245291 0.000631 0.078729 ] [ 0.736331 0.249596 0.421389 ] [ 0.736331 0.249596 0.078611 ] [ 0.263669 0.750404 0.578611 ] [ 0.745291 0.499369 0.921271 ] [ 0.857269 0.048799 0.25 ] [ 0.642731 0.548798 0.25 ] [ 0.50331 0.875178 0.25 ] [ 0.146494 0.70231 0.25 ] [ 0.49669 0.124822 0.75 ] [ 0.142731 0.951202 0.75 ] [ 0.646494 0.79769 0.75 ] [ 0.853506 0.29769 0.75 ] [ 0.00331 0.624822 0.75 ] [ 0.99669 0.375178 0.25 ] [ 0.357269 0.451201 0.75 ] [ 0.353506 0.20231 0.25 ] [ 0.781359 0.728153 0.849153 ] [ 0.76649 0.972652 0.75 ] [ 0.724654 0.978164 0.150884 ] [ 0.224654 0.521836 0.849116 ] [ 0.275346 0.021836 0.849116 ] [ 0.781359 0.728153 0.650847 ] [ 0.724654 0.978164 0.349116 ] [ 0.718641 0.228153 0.650847 ] [ 0.281359 0.771847 0.150847 ] [ 0.775346 0.478164 0.349116 ] [ 0.281359 0.771847 0.349153 ] [ 0.23351 0.027348 0.25 ] [ 0.775346 0.478164 0.150884 ] [ 0.26649 0.527348 0.25 ] [ 0.218641 0.271847 0.150847 ] [ 0.718641 0.228153 0.849153 ] [ 0.270388 0.777233 0.75 ] [ 0.218641 0.271847 0.349153 ] [ 0.275346 0.021836 0.650884 ] [ 0.229612 0.277233 0.75 ] [ 0.224654 0.521836 0.650884 ] [ 0.73351 0.472652 0.75 ] [ 0.729612 0.222767 0.25 ] [ 0.770388 0.722767 0.25 ] [ 0.490777 0.125035 0.498724 ] [ 0.990777 0.374965 0.501276 ] [ 0.509162 0.625061 0.497874 ] [ 0.009162 0.874939 0.997874 ] [ 0.990838 0.125061 0.497874 ] [ 0.009162 0.874939 0.502126 ] [ 0.990838 0.125061 0.002126 ] [ 0.490838 0.374939 0.502126 ] [ 0.490838 0.374939 0.997874 ] [ 0.509223 0.874965 0.501276 ] [ 0.009223 0.625035 0.001276 ] [ 0.509223 0.874965 0.998724 ] [ 0.509162 0.625061 0.002126 ] [ 0.490777 0.125035 0.001276 ] [ 0.990777 0.374965 0.998724 ] [ 0.009223 0.625035 0.498724 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.25158674 "source-unit" "angstrom" } "b" { "source-value" 12.81374312 "source-unit" "angstrom" } "c" { "source-value" 19.11516205 "source-unit" "angstrom" } }