{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.836767 0.5 0.969796 ] [ 0.168537 0.5 0.859515 ] [ 0.998436 0 0.750258 ] [ 0.999836 0 0.914596 ] [ 0.833132 0.5 0.638765 ] [ 0.833166 0.5 0.807471 ] [ 0.166463 0.5 0.527545 ] [ 0.16662 0.5 0.695292 ] [ 0.000086 0 0.416929 ] [ 0.000128 0 0.583717 ] [ 0.833594 0.5 0.305838 ] [ 0.833157 0.5 0.472637 ] [ 0.167036 0.5 0.196054 ] [ 0.166882 0.5 0.361527 ] [ 0.0032 0 0.08217 ] [ 0.000299 0 0.251792 ] [ 0.835013 0.5 0.14138 ] [ 0.168171 0.5 0.025318 ] [ 0.336767 0 0.969796 ] [ 0.668537 0 0.859515 ] [ 0.498436 0.5 0.750258 ] [ 0.499836 0.5 0.914596 ] [ 0.333132 0 0.638765 ] [ 0.333166 0 0.807471 ] [ 0.666463 0 0.527545 ] [ 0.66662 0 0.695292 ] [ 0.500086 0.5 0.416929 ] [ 0.500128 0.5 0.583717 ] [ 0.333594 0 0.305838 ] [ 0.333157 0 0.472637 ] [ 0.667036 0 0.196054 ] [ 0.666882 0 0.361527 ] [ 0.5032 0.5 0.08217 ] [ 0.500299 0.5 0.251792 ] [ 0.335013 0 0.14138 ] [ 0.668171 0 0.025318 ] [ 0.167179 0.5 0.942167 ] [ 0.16609 0.5 0.778169 ] [ 0.999959 0 0.666844 ] [ 0.833343 0.5 0.555633 ] [ 0.166552 0.5 0.444792 ] [ 0.834135 0.5 0.223091 ] [ 0.99991 0 0.334758 ] [ 0.168454 0.5 0.113025 ] [ 0.835832 0.5 0.052718 ] [ 0.667179 0 0.942167 ] [ 0.66609 0 0.778169 ] [ 0.499959 0.5 0.666844 ] [ 0.333343 0 0.555633 ] [ 0.666552 0 0.444792 ] [ 0.334135 0 0.223091 ] [ 0.49991 0.5 0.334758 ] [ 0.668454 0 0.113025 ] [ 0.335832 0 0.052718 ] [ 0.000286 0 0.997187 ] [ 0.002001 0 0.833599 ] [ 0.166484 0.5 0.279141 ] [ 0.999192 0 0.167796 ] [ 0.500286 0.5 0.997187 ] [ 0.502001 0.5 0.833599 ] [ 0.666484 0 0.279141 ] [ 0.499192 0.5 0.167796 ] [ 0.834644 0.5 0.886869 ] [ 0.832944 0.5 0.722408 ] [ 0.166639 0.5 0.611264 ] [ 0.999999 0 0.500198 ] [ 0.833669 0.5 0.389864 ] [ 0.334644 0 0.886869 ] [ 0.332944 0 0.722408 ] [ 0.666639 0 0.611264 ] [ 0.499999 0.5 0.500198 ] [ 0.333669 0 0.389864 ] [ 0.769291 0.730456 0.913676 ] [ 0.061389 0.238635 0.968564 ] [ 0.99907 0.5 0.907739 ] [ 0.82604 0 0.976795 ] [ 0.769291 0.269544 0.913676 ] [ 0.061389 0.761365 0.968564 ] [ 0.091668 0.759948 0.810935 ] [ 0.900692 0.742828 0.859067 ] [ 0.853261 0 0.805075 ] [ 0.160789 0 0.865397 ] [ 0.091668 0.240052 0.810935 ] [ 0.900692 0.257172 0.859067 ] [ 0.923337 0.267838 0.698908 ] [ 0.242624 0.767574 0.745284 ] [ 0.192678 0 0.692109 ] [ 0.973577 0.5 0.752074 ] [ 0.923337 0.732162 0.698908 ] [ 0.242624 0.232426 0.745284 ] [ 0.756725 0.768077 0.587851 ] [ 0.07648 0.267844 0.634321 ] [ 0.026121 0.5 0.581165 ] [ 0.807431 0 0.640993 ] [ 0.756725 0.231923 0.587851 ] [ 0.07648 0.732156 0.634321 ] [ 0.090139 0.768327 0.477095 ] [ 0.909798 0.767883 0.523542 ] [ 0.859469 0 0.47041 ] [ 0.140869 0 0.530213 ] [ 0.090139 0.231673 0.477095 ] [ 0.909798 0.232117 0.523542 ] [ 0.924455 0.268312 0.367282 ] [ 0.242854 0.76865 0.413203 ] [ 0.194079 0 0.360068 ] [ 0.973189 0.5 0.420208 ] [ 0.924455 0.731688 0.367282 ] [ 0.242854 0.23135 0.413203 ] [ 0.761257 0.764041 0.255383 ] [ 0.072018 0.262579 0.302587 ] [ 0.025945 0.5 0.247384 ] [ 0.808636 0 0.310443 ] [ 0.761257 0.235959 0.255383 ] [ 0.072018 0.737421 0.302587 ] [ 0.099924 0.764446 0.145261 ] [ 0.903009 0.762502 0.190263 ] [ 0.865626 0 0.134227 ] [ 0.139797 0 0.199268 ] [ 0.099924 0.235554 0.145261 ] [ 0.903009 0.237498 0.190263 ] [ 0.944309 0.23415 0.027587 ] [ 0.222306 0.748406 0.077994 ] [ 0.177341 0 0.017067 ] [ 0.973901 0.5 0.091505 ] [ 0.944309 0.76585 0.027587 ] [ 0.222306 0.251594 0.077994 ] [ 0.269291 0.230456 0.913676 ] [ 0.561389 0.738635 0.968564 ] [ 0.49907 0 0.907739 ] [ 0.32604 0.5 0.976795 ] [ 0.269291 0.769544 0.913676 ] [ 0.561389 0.261365 0.968564 ] [ 0.591668 0.259948 0.810935 ] [ 0.400692 0.242828 0.859067 ] [ 0.353261 0.5 0.805075 ] [ 0.660789 0.5 0.865397 ] [ 0.591668 0.740052 0.810935 ] [ 0.400692 0.757172 0.859067 ] [ 0.423337 0.767838 0.698908 ] [ 0.742624 0.267574 0.745284 ] [ 0.692678 0.5 0.692109 ] [ 0.473577 0 0.752074 ] [ 0.423337 0.232162 0.698908 ] [ 0.742624 0.732426 0.745284 ] [ 0.256725 0.268077 0.587851 ] [ 0.57648 0.767844 0.634321 ] [ 0.526121 0 0.581165 ] [ 0.307431 0.5 0.640993 ] [ 0.256725 0.731923 0.587851 ] [ 0.57648 0.232156 0.634321 ] [ 0.590139 0.268327 0.477095 ] [ 0.409798 0.267883 0.523542 ] [ 0.359469 0.5 0.47041 ] [ 0.640869 0.5 0.530213 ] [ 0.590139 0.731673 0.477095 ] [ 0.409798 0.732117 0.523542 ] [ 0.424455 0.768312 0.367282 ] [ 0.742854 0.26865 0.413203 ] [ 0.694079 0.5 0.360068 ] [ 0.473189 0 0.420208 ] [ 0.424455 0.231688 0.367282 ] [ 0.742854 0.73135 0.413203 ] [ 0.261257 0.264041 0.255383 ] [ 0.572018 0.762579 0.302587 ] [ 0.525945 0 0.247384 ] [ 0.308636 0.5 0.310443 ] [ 0.261257 0.735959 0.255383 ] [ 0.572018 0.237421 0.302587 ] [ 0.599924 0.264446 0.145261 ] [ 0.403009 0.262502 0.190263 ] [ 0.365626 0.5 0.134227 ] [ 0.639797 0.5 0.199268 ] [ 0.599924 0.735554 0.145261 ] [ 0.403009 0.737498 0.190263 ] [ 0.444309 0.73415 0.027587 ] [ 0.722306 0.248406 0.077994 ] [ 0.677341 0.5 0.017067 ] [ 0.473901 0 0.091505 ] [ 0.444309 0.26585 0.027587 ] [ 0.722306 0.751594 0.077994 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.7020378 "source-unit" "angstrom" } "b" { "source-value" 6.15920281 "source-unit" "angstrom" } "c" { "source-value" 45.61158494 "source-unit" "angstrom" } "beta" { "source-value" 90.26770414 "source-unit" "degree" } }