{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0 0.751872 0.958746 ] [ 0 0.248128 0.958746 ] [ 0.75 0.5 0.875 ] [ 0.25 0.5 0.875 ] [ 0.5 0.248128 0.791254 ] [ 0.5 0.751872 0.791254 ] [ 0.248128 0.5 0.208746 ] [ 0.251872 0 0.708746 ] [ 0.5 0.25 0.125 ] [ 0.5 0.75 0.125 ] [ 0.248128 0 0.041254 ] [ 0.751872 0 0.041254 ] [ 0.5 0.251872 0.458746 ] [ 0.5 0.748128 0.458746 ] [ 0.25 0 0.375 ] [ 0.75 0 0.375 ] [ 0 0.748128 0.291254 ] [ 0 0.251872 0.291254 ] [ 0.748128 0 0.708746 ] [ 0.751872 0.5 0.208746 ] [ 0 0.75 0.625 ] [ 0 0.25 0.625 ] [ 0.748128 0.5 0.541254 ] [ 0.251872 0.5 0.541254 ] [ 0.5 0.734377 0.960668 ] [ 0.5 0.265623 0.960668 ] [ 0.25 0 0.875 ] [ 0.75 0 0.875 ] [ 0 0.734377 0.789332 ] [ 0 0.265623 0.789332 ] [ 0.765623 0.5 0.710668 ] [ 0.234377 0.5 0.710668 ] [ 0 0.75 0.125 ] [ 0 0.25 0.125 ] [ 0.734377 0.5 0.039332 ] [ 0.265623 0.5 0.039332 ] [ 0 0.234377 0.460668 ] [ 0 0.765623 0.460668 ] [ 0.75 0.5 0.375 ] [ 0.25 0.5 0.375 ] [ 0.5 0.234377 0.289332 ] [ 0.5 0.765623 0.289332 ] [ 0.265623 0 0.210668 ] [ 0.734377 0 0.210668 ] [ 0.5 0.25 0.625 ] [ 0.5 0.75 0.625 ] [ 0.234377 0 0.539332 ] [ 0.765623 0 0.539332 ] [ 0 0 0.935208 ] [ 0.5 0 0.90813 ] [ 0.809374 0.310444 0.916338 ] [ 0.190626 0.310444 0.916338 ] [ 0.809374 0.689556 0.916338 ] [ 0.190626 0.689556 0.916338 ] [ 0.5 0.5 0.894399 ] [ 0 0.5 0.855601 ] [ 0.690626 0.310444 0.833662 ] [ 0.690626 0.689556 0.833662 ] [ 0.309374 0.689556 0.833662 ] [ 0.309374 0.310444 0.833662 ] [ 0 0 0.84187 ] [ 0.5 0 0.814792 ] [ 0.5 0.5 0.774328 ] [ 0.320586 0.820586 0.75 ] [ 0.320586 0.179414 0.75 ] [ 0.679414 0.820586 0.75 ] [ 0.679414 0.179414 0.75 ] [ 0 0 0.725672 ] [ 0 0.5 0.185208 ] [ 0.310444 0.690626 0.166338 ] [ 0.689556 0.690626 0.166338 ] [ 0.310444 0.309374 0.166338 ] [ 0 0 0.15813 ] [ 0.689556 0.309374 0.166338 ] [ 0.5 0 0.144399 ] [ 0.5 0.5 0.105601 ] [ 0.310444 0.190626 0.083662 ] [ 0.310444 0.809374 0.083662 ] [ 0 0.5 0.09187 ] [ 0.689556 0.190626 0.083662 ] [ 0.689556 0.809374 0.083662 ] [ 0 0 0.064792 ] [ 0.5 0 0.024328 ] [ 0.179414 0.179414 0 ] [ 0.179414 0.820586 0 ] [ 0.820586 0.179414 0 ] [ 0.820586 0.820586 0 ] [ 0 0.5 0.975672 ] [ 0.5 0.5 0.435208 ] [ 0 0.5 0.40813 ] [ 0.309374 0.810444 0.416338 ] [ 0.690626 0.810444 0.416338 ] [ 0.309374 0.189556 0.416338 ] [ 0.690626 0.189556 0.416338 ] [ 0 0 0.394399 ] [ 0.5 0 0.355601 ] [ 0.190626 0.810444 0.333662 ] [ 0.190626 0.189556 0.333662 ] [ 0.809374 0.189556 0.333662 ] [ 0.809374 0.810444 0.333662 ] [ 0.5 0.5 0.34187 ] [ 0 0.5 0.314792 ] [ 0 0 0.274328 ] [ 0.820586 0.320586 0.25 ] [ 0.820586 0.679414 0.25 ] [ 0.179414 0.320586 0.25 ] [ 0.179414 0.679414 0.25 ] [ 0.5 0.5 0.225672 ] [ 0.5 0 0.685208 ] [ 0.810444 0.190626 0.666338 ] [ 0.189556 0.190626 0.666338 ] [ 0.810444 0.809374 0.666338 ] [ 0.5 0.5 0.65813 ] [ 0.189556 0.809374 0.666338 ] [ 0 0.5 0.644399 ] [ 0 0 0.605601 ] [ 0.810444 0.690626 0.583662 ] [ 0.810444 0.309374 0.583662 ] [ 0.5 0 0.59187 ] [ 0.189556 0.690626 0.583662 ] [ 0.189556 0.309374 0.583662 ] [ 0.5 0.5 0.564792 ] [ 0 0.5 0.524328 ] [ 0.679414 0.679414 0.5 ] [ 0.679414 0.320586 0.5 ] [ 0.320586 0.679414 0.5 ] [ 0.320586 0.320586 0.5 ] [ 0.5 0 0.475672 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.59272818 "source-unit" "angstrom" } "c" { "source-value" 32.56815126 "source-unit" "angstrom" } }