{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.751878 0.994431 0.5 ] [ 0.990403 0.100152 0.5 ] [ 0.899848 0.990403 0.5 ] [ 0.828235 0.051878 0 ] [ 0.100152 0.009597 0.5 ] [ 0.171765 0.948122 0 ] [ 0.005569 0.751878 0.5 ] [ 0.676724 0.050134 0 ] [ 0.009597 0.899848 0.5 ] [ 0.051878 0.171765 0 ] [ 0.248122 0.005569 0.5 ] [ 0.948122 0.828235 0 ] [ 0.050134 0.323276 0 ] [ 0.323276 0.949866 0 ] [ 0.949866 0.676724 0 ] [ 0.994431 0.248122 0.5 ] [ 0.251878 0.494431 0 ] [ 0.490403 0.600152 0 ] [ 0.399848 0.490403 0 ] [ 0.328235 0.551878 0.5 ] [ 0.600152 0.509597 0 ] [ 0.671765 0.448122 0.5 ] [ 0.505569 0.251878 0 ] [ 0.176724 0.550134 0.5 ] [ 0.509597 0.399848 0 ] [ 0.551878 0.671765 0.5 ] [ 0.748122 0.505569 0 ] [ 0.448122 0.328235 0.5 ] [ 0.550134 0.823276 0.5 ] [ 0.823276 0.449866 0.5 ] [ 0.449866 0.176724 0.5 ] [ 0.494431 0.748122 0 ] [ 0.272308 0.108859 0 ] [ 0.940837 0.56772 0.5 ] [ 0.891141 0.272308 0 ] [ 0.059163 0.43228 0.5 ] [ 0.847312 0.852629 0.5 ] [ 0.187458 0.266236 0 ] [ 0.56772 0.059163 0.5 ] [ 0.43228 0.940837 0.5 ] [ 0.727692 0.891141 0 ] [ 0.108859 0.727692 0 ] [ 0.733764 0.187458 0 ] [ 0.147371 0.847312 0.5 ] [ 0.152688 0.147371 0.5 ] [ 0.852629 0.152688 0.5 ] [ 0.266236 0.812542 0 ] [ 0 0 0 ] [ 0.812542 0.733764 0 ] [ 0.772308 0.608859 0.5 ] [ 0.440837 0.06772 0 ] [ 0.391141 0.772308 0.5 ] [ 0.559163 0.93228 0 ] [ 0.347312 0.352629 0 ] [ 0.687458 0.766236 0.5 ] [ 0.06772 0.559163 0 ] [ 0.93228 0.440837 0 ] [ 0.227692 0.391141 0.5 ] [ 0.608859 0.227692 0.5 ] [ 0.233764 0.687458 0.5 ] [ 0.647371 0.347312 0 ] [ 0.652688 0.647371 0 ] [ 0.352629 0.652688 0 ] [ 0.766236 0.312542 0.5 ] [ 0.5 0.5 0.5 ] [ 0.312542 0.233764 0.5 ] [ 0.927 0.130339 0 ] [ 0.286211 0.880021 0.5 ] [ 0.119979 0.286211 0.5 ] [ 0.880021 0.713789 0.5 ] [ 0.869661 0.927 0 ] [ 0.713789 0.119979 0.5 ] [ 0.130339 0.073 0 ] [ 0.073 0.869661 0 ] [ 0.427 0.630339 0.5 ] [ 0.786211 0.380021 0 ] [ 0.619979 0.786211 0 ] [ 0.380021 0.213789 0 ] [ 0.369661 0.427 0.5 ] [ 0.213789 0.619979 0 ] [ 0.630339 0.573 0.5 ] [ 0.573 0.369661 0.5 ] [ 0.083161 0.644516 0.5 ] [ 0.916839 0.355484 0.5 ] [ 0.355484 0.083161 0.5 ] [ 0.644516 0.916839 0.5 ] [ 0.583161 0.144516 0 ] [ 0.416839 0.855484 0 ] [ 0.855484 0.583161 0 ] [ 0.144516 0.416839 0 ] [ 0.924386 0.75335 0.252452 ] [ 0.337801 0.024104 0.258525 ] [ 0.642085 0.125438 0.752295 ] [ 0.967261 0.178591 0.758879 ] [ 0.642085 0.125438 0.247705 ] [ 0.662199 0.975896 0.258525 ] [ 0.202319 0.262951 0.5 ] [ 0.163226 0.155754 0 ] [ 0.069157 0.088961 0.757029 ] [ 0.357915 0.874562 0.752295 ] [ 0.24665 0.924386 0.252452 ] [ 0.069157 0.088961 0.242971 ] [ 0.967261 0.178591 0.241121 ] [ 0.930843 0.911039 0.757029 ] [ 0.75335 0.075614 0.747548 ] [ 0.797681 0.737049 0.5 ] [ 0.075614 0.24665 0.252452 ] [ 0.178591 0.032739 0.758879 ] [ 0.975896 0.337801 0.258525 ] [ 0.662199 0.975896 0.741475 ] [ 0.109576 0.727661 0.5 ] [ 0 0 0.5 ] [ 0.178591 0.032739 0.241121 ] [ 0.24665 0.924386 0.747548 ] [ 0.821409 0.967261 0.241121 ] [ 0.924386 0.75335 0.747548 ] [ 0.032739 0.821409 0.758879 ] [ 0.058609 0.4381 0 ] [ 0.357915 0.874562 0.247705 ] [ 0.032739 0.821409 0.241121 ] [ 0.975896 0.337801 0.741475 ] [ 0.337801 0.024104 0.741475 ] [ 0.737049 0.202319 0.5 ] [ 0.911039 0.069157 0.242971 ] [ 0.125438 0.357915 0.752295 ] [ 0.024104 0.662199 0.741475 ] [ 0.930843 0.911039 0.242971 ] [ 0.836774 0.844246 0 ] [ 0.125438 0.357915 0.247705 ] [ 0.075614 0.24665 0.747548 ] [ 0.088961 0.930843 0.242971 ] [ 0.024104 0.662199 0.258525 ] [ 0.155754 0.836774 0 ] [ 0.874562 0.642085 0.247705 ] [ 0.262951 0.797681 0.5 ] [ 0.272339 0.109576 0.5 ] [ 0.088961 0.930843 0.757029 ] [ 0.874562 0.642085 0.752295 ] [ 0.890424 0.272339 0.5 ] [ 0.727661 0.890424 0.5 ] [ 0.5619 0.058609 0 ] [ 0.941391 0.5619 0 ] [ 0.821409 0.967261 0.758879 ] [ 0.75335 0.075614 0.252452 ] [ 0.911039 0.069157 0.757029 ] [ 0.4381 0.941391 0 ] [ 0.844246 0.163226 0 ] [ 0.424386 0.25335 0.752452 ] [ 0.837801 0.524104 0.758525 ] [ 0.142085 0.625438 0.252295 ] [ 0.467261 0.678591 0.258879 ] [ 0.142085 0.625438 0.747705 ] [ 0.162199 0.475896 0.758525 ] [ 0.702319 0.762951 0 ] [ 0.663226 0.655754 0.5 ] [ 0.569157 0.588961 0.257029 ] [ 0.857915 0.374562 0.252295 ] [ 0.74665 0.424386 0.752452 ] [ 0.569157 0.588961 0.742971 ] [ 0.467261 0.678591 0.741121 ] [ 0.430843 0.411039 0.257029 ] [ 0.25335 0.575614 0.247548 ] [ 0.297681 0.237049 0 ] [ 0.575614 0.74665 0.752452 ] [ 0.678591 0.532739 0.258879 ] [ 0.475896 0.837801 0.758525 ] [ 0.162199 0.475896 0.241475 ] [ 0.609576 0.227661 0 ] [ 0.5 0.5 0 ] [ 0.678591 0.532739 0.741121 ] [ 0.74665 0.424386 0.247548 ] [ 0.321409 0.467261 0.741121 ] [ 0.424386 0.25335 0.247548 ] [ 0.532739 0.321409 0.258879 ] [ 0.558609 0.9381 0.5 ] [ 0.857915 0.374562 0.747705 ] [ 0.532739 0.321409 0.741121 ] [ 0.475896 0.837801 0.241475 ] [ 0.837801 0.524104 0.241475 ] [ 0.237049 0.702319 0 ] [ 0.411039 0.569157 0.742971 ] [ 0.625438 0.857915 0.252295 ] [ 0.524104 0.162199 0.241475 ] [ 0.430843 0.411039 0.742971 ] [ 0.336774 0.344246 0.5 ] [ 0.625438 0.857915 0.747705 ] [ 0.575614 0.74665 0.247548 ] [ 0.588961 0.430843 0.742971 ] [ 0.524104 0.162199 0.758525 ] [ 0.655754 0.336774 0.5 ] [ 0.374562 0.142085 0.747705 ] [ 0.762951 0.297681 0 ] [ 0.772339 0.609576 0 ] [ 0.588961 0.430843 0.257029 ] [ 0.374562 0.142085 0.252295 ] [ 0.390424 0.772339 0 ] [ 0.227661 0.390424 0 ] [ 0.0619 0.558609 0.5 ] [ 0.441391 0.0619 0.5 ] [ 0.321409 0.467261 0.258879 ] [ 0.25335 0.575614 0.752452 ] [ 0.411039 0.569157 0.257029 ] [ 0.9381 0.441391 0.5 ] [ 0.344246 0.663226 0.5 ] ] } "species" { "source-value" [ "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "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" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 22.99213007 "source-unit" "angstrom" } "c" { "source-value" 5.74425619 "source-unit" "angstrom" } }