{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3c1" } "basis-atom-coordinates" { "source-value" [ [ 0.001702 0.664382 0.539349 ] [ 0.335618 0.337321 0.539349 ] [ 0.664382 0.662679 0.460651 ] [ 0.337321 0.001702 0.460651 ] [ 0.001702 0.337321 0.039349 ] [ 0.662679 0.664382 0.039349 ] [ 0.664382 0.001702 0.960651 ] [ 0.335618 0.998298 0.039349 ] [ 0.998298 0.662679 0.960651 ] [ 0.662679 0.998298 0.539349 ] [ 0.998298 0.335618 0.460651 ] [ 0.337321 0.335618 0.960651 ] [ 0 0.335134 0.25 ] [ 0 0.664866 0.75 ] [ 0.335134 0 0.25 ] [ 0.664866 0 0.75 ] [ 0.664866 0.664866 0.25 ] [ 0.335134 0.335134 0.75 ] [ 0.338448 0.483265 0.149241 ] [ 0.144817 0.483265 0.649241 ] [ 0.483265 0.144817 0.850759 ] [ 0.333581 0.48843 0.391264 ] [ 0.996395 0.174202 0.872675 ] [ 0.174202 0.177807 0.127325 ] [ 0.822193 0.996395 0.127325 ] [ 0.822193 0.825798 0.627325 ] [ 0.825798 0.003605 0.372675 ] [ 0.333333 0.666667 0.022231 ] [ 0.666419 0.51157 0.608736 ] [ 0.51157 0.845151 0.391264 ] [ 0.48843 0.154849 0.608736 ] [ 0.845151 0.51157 0.108736 ] [ 0.666419 0.154849 0.108736 ] [ 0.177807 0.174202 0.372675 ] [ 0.666667 0.333333 0.727945 ] [ 0.174202 0.996395 0.627325 ] [ 0.003605 0.177807 0.627325 ] [ 0.516735 0.855183 0.149241 ] [ 0.333333 0.666667 0.522231 ] [ 0.154849 0.48843 0.891264 ] [ 0.855183 0.338448 0.850759 ] [ 0.144817 0.661552 0.149241 ] [ 0 0 0.25 ] [ 0.661552 0.144817 0.350759 ] [ 0.516735 0.661552 0.649241 ] [ 0.333333 0.666667 0.272055 ] [ 0.177807 0.003605 0.872675 ] [ 0.003605 0.825798 0.127325 ] [ 0.51157 0.666419 0.891264 ] [ 0.666667 0.333333 0.477769 ] [ 0.845151 0.333581 0.608736 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.661552 0.516735 0.850759 ] [ 0.666667 0.333333 0.227945 ] [ 0.48843 0.333581 0.108736 ] [ 0.333333 0.666667 0.772055 ] [ 0.666667 0.333333 0.977769 ] [ 0.154849 0.666419 0.391264 ] [ 0 0 0.75 ] [ 0.333581 0.845151 0.891264 ] [ 0.996395 0.822193 0.372675 ] [ 0.338448 0.855183 0.649241 ] [ 0.483265 0.338448 0.350759 ] [ 0.825798 0.822193 0.872675 ] [ 0.855183 0.516735 0.350759 ] [ 0.93236 0.083886 0.441421 ] [ 0.484385 0.475563 0.135914 ] [ 0.674516 0.795192 0.672513 ] [ 0.892763 0.67573 0.084529 ] [ 0.593352 0.182955 0.78259 ] [ 0.181178 0.576272 0.967255 ] [ 0.524437 0.008822 0.135914 ] [ 0.726475 0.483431 0.17091 ] [ 0.107237 0.782967 0.415471 ] [ 0.916114 0.06764 0.941421 ] [ 0.848475 0.93236 0.558579 ] [ 0.991178 0.475563 0.635914 ] [ 0.325484 0.120676 0.827487 ] [ 0.083886 0.151525 0.558579 ] [ 0.848475 0.916114 0.058579 ] [ 0.395094 0.576272 0.467255 ] [ 0.589603 0.406648 0.78259 ] [ 0.759211 0.272494 0.923638 ] [ 0.204808 0.325484 0.172513 ] [ 0.243043 0.516569 0.32909 ] [ 0.727506 0.240789 0.423638 ] [ 0.151112 0.087876 0.691938 ] [ 0.406648 0.589603 0.71741 ] [ 0.879324 0.674516 0.327487 ] [ 0.912124 0.848888 0.191938 ] [ 0.795192 0.120676 0.327487 ] [ 0.576272 0.395094 0.032745 ] [ 0.818822 0.395094 0.532745 ] [ 0.486717 0.727506 0.576362 ] [ 0.67573 0.892763 0.415471 ] [ 0.516569 0.273525 0.67091 ] [ 0.604906 0.181178 0.032745 ] [ 0.475563 0.991178 0.864086 ] [ 0.782967 0.107237 0.084529 ] [ 0.912124 0.063236 0.691938 ] [ 0.513283 0.240789 0.923638 ] [ 0.182955 0.593352 0.71741 ] [ 0.759211 0.486717 0.423638 ] [ 0.217033 0.892763 0.915471 ] [ 0.936764 0.087876 0.191938 ] [ 0.008822 0.484385 0.864086 ] [ 0.795192 0.674516 0.827487 ] [ 0.06764 0.151525 0.058579 ] [ 0.273525 0.756957 0.32909 ] [ 0.593352 0.410397 0.28259 ] [ 0.06764 0.916114 0.558579 ] [ 0.410397 0.817045 0.71741 ] [ 0.151525 0.083886 0.941421 ] [ 0.589603 0.182955 0.28259 ] [ 0.818822 0.423728 0.032745 ] [ 0.516569 0.243043 0.17091 ] [ 0.273525 0.516569 0.82909 ] [ 0.483431 0.726475 0.32909 ] [ 0.817045 0.410397 0.78259 ] [ 0.120676 0.325484 0.672513 ] [ 0.484385 0.008822 0.635914 ] [ 0.182955 0.589603 0.21741 ] [ 0.240789 0.513283 0.576362 ] [ 0.204808 0.879324 0.672513 ] [ 0.674516 0.879324 0.172513 ] [ 0.524437 0.515615 0.635914 ] [ 0.604906 0.423728 0.532745 ] [ 0.727506 0.486717 0.923638 ] [ 0.892763 0.217033 0.584529 ] [ 0.087876 0.936764 0.308062 ] [ 0.576272 0.181178 0.532745 ] [ 0.916114 0.848475 0.441421 ] [ 0.32427 0.217033 0.084529 ] [ 0.848888 0.936764 0.808062 ] [ 0.726475 0.243043 0.67091 ] [ 0.515615 0.524437 0.864086 ] [ 0.423728 0.604906 0.967255 ] [ 0.063236 0.151112 0.308062 ] [ 0.515615 0.991178 0.364086 ] [ 0.087876 0.151112 0.808062 ] [ 0.879324 0.204808 0.827487 ] [ 0.151525 0.06764 0.441421 ] [ 0.936764 0.848888 0.691938 ] [ 0.083886 0.93236 0.058579 ] [ 0.395094 0.818822 0.967255 ] [ 0.008822 0.524437 0.364086 ] [ 0.151112 0.063236 0.191938 ] [ 0.107237 0.32427 0.915471 ] [ 0.486717 0.759211 0.076362 ] [ 0.817045 0.406648 0.28259 ] [ 0.217033 0.32427 0.415471 ] [ 0.406648 0.817045 0.21741 ] [ 0.848888 0.912124 0.308062 ] [ 0.243043 0.726475 0.82909 ] [ 0.181178 0.604906 0.467255 ] [ 0.240789 0.727506 0.076362 ] [ 0.756957 0.273525 0.17091 ] [ 0.782967 0.67573 0.584529 ] [ 0.756957 0.483431 0.67091 ] [ 0.325484 0.204808 0.327487 ] [ 0.93236 0.848475 0.941421 ] [ 0.423728 0.818822 0.467255 ] [ 0.32427 0.107237 0.584529 ] [ 0.483431 0.756957 0.82909 ] [ 0.272494 0.513283 0.076362 ] [ 0.120676 0.795192 0.172513 ] [ 0.513283 0.272494 0.423638 ] [ 0.67573 0.782967 0.915471 ] [ 0.063236 0.912124 0.808062 ] [ 0.991178 0.515615 0.135914 ] [ 0.475563 0.484385 0.364086 ] [ 0.410397 0.593352 0.21741 ] [ 0.272494 0.759211 0.576362 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 11.90796469 "source-unit" "angstrom" } "c" { "source-value" 19.58686561 "source-unit" "angstrom" } }