{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.011355 0.999246 0.240446 ] [ 0.058756 0.088139 0.508823 ] [ 0.488645 0.499246 0.259554 ] [ 0.441244 0.588139 0.991177 ] [ 0.988645 0.000754 0.759554 ] [ 0.558756 0.411861 0.008823 ] [ 0.941244 0.911861 0.491177 ] [ 0.511355 0.500754 0.740446 ] [ 0.438395 0.255736 0.897684 ] [ 0.764449 0.680355 0.062964 ] [ 0.358968 0.672633 0.265882 ] [ 0.253783 0.356839 0.255935 ] [ 0.409208 0.249799 0.048073 ] [ 0.735551 0.180355 0.437036 ] [ 0.245862 0.472239 0.548381 ] [ 0.810569 0.900052 0.885401 ] [ 0.068396 0.568564 0.916095 ] [ 0.507536 0.315287 0.292034 ] [ 0.689431 0.400052 0.614599 ] [ 0.655631 0.824446 0.352537 ] [ 0.431604 0.068564 0.583905 ] [ 0.235551 0.319645 0.937036 ] [ 0.129052 0.678934 0.003563 ] [ 0.992464 0.815287 0.207966 ] [ 0.370948 0.178934 0.496437 ] [ 0.492464 0.684713 0.707966 ] [ 0.561605 0.744264 0.102316 ] [ 0.310569 0.599948 0.385401 ] [ 0.061605 0.755736 0.602316 ] [ 0.641032 0.327367 0.734118 ] [ 0.754138 0.527761 0.451619 ] [ 0.64185 0.969756 0.15915 ] [ 0.089738 0.87502 0.095665 ] [ 0.629052 0.821066 0.503563 ] [ 0.344369 0.175554 0.647463 ] [ 0.590792 0.750201 0.951927 ] [ 0.931604 0.431436 0.083905 ] [ 0.141032 0.172633 0.234118 ] [ 0.189431 0.099948 0.114599 ] [ 0.264449 0.819645 0.562964 ] [ 0.007536 0.184713 0.792034 ] [ 0.870948 0.321066 0.996437 ] [ 0.745862 0.027761 0.048381 ] [ 0.410262 0.37502 0.404335 ] [ 0.938395 0.244264 0.397684 ] [ 0.746217 0.643161 0.744065 ] [ 0.858968 0.827367 0.765882 ] [ 0.695521 0.098649 0.16935 ] [ 0.568396 0.931436 0.416095 ] [ 0.844369 0.324446 0.147463 ] [ 0.15798 0.585708 0.235885 ] [ 0.34202 0.085708 0.264115 ] [ 0.85815 0.469756 0.34085 ] [ 0.589738 0.62498 0.595665 ] [ 0.910262 0.12498 0.904335 ] [ 0.909208 0.250201 0.548073 ] [ 0.254138 0.972239 0.951619 ] [ 0.155631 0.675554 0.852537 ] [ 0.090792 0.749799 0.451927 ] [ 0.804479 0.598649 0.33065 ] [ 0.84202 0.414292 0.764115 ] [ 0.65798 0.914292 0.735885 ] [ 0.35815 0.030244 0.84085 ] [ 0.14185 0.530244 0.65915 ] [ 0.753783 0.143161 0.755935 ] [ 0.304479 0.901351 0.83065 ] [ 0.246217 0.856839 0.244065 ] [ 0.195521 0.401351 0.66935 ] [ 0.81299 0.901576 0.788942 ] [ 0.750012 0.026352 0.145817 ] [ 0.592631 0.624836 0.692932 ] [ 0.826311 0.368737 0.064009 ] [ 0.749988 0.526352 0.354183 ] [ 0.250012 0.473648 0.645817 ] [ 0.605237 0.70084 0.030707 ] [ 0.249988 0.973648 0.854183 ] [ 0.105237 0.79916 0.530707 ] [ 0.673689 0.868737 0.435991 ] [ 0.907369 0.124836 0.807068 ] [ 0.894763 0.20084 0.469293 ] [ 0.18701 0.098424 0.211058 ] [ 0.394763 0.29916 0.969293 ] [ 0.092631 0.875164 0.192932 ] [ 0.326311 0.131263 0.564009 ] [ 0.173689 0.631263 0.935991 ] [ 0.407369 0.375164 0.307068 ] [ 0.68701 0.401576 0.711058 ] [ 0.31299 0.598424 0.288942 ] [ 0.517907 0.502738 0.894211 ] [ 0.482093 0.497262 0.105789 ] [ 0.982093 0.002738 0.605789 ] [ 0.017907 0.997262 0.394211 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.85681757088 "source-unit" "angstrom" } "b" { "source-value" 13.48517709 "source-unit" "angstrom" } "c" { "source-value" 11.3615889313 "source-unit" "angstrom" } "beta" { "source-value" 104.129290544 "source-unit" "degree" } }