{ "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" [ [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.707537 0.166336 0.69635 ] [ 0.292463 0.666336 0.80365 ] [ 0.292463 0.833664 0.30365 ] [ 0.707537 0.333664 0.19635 ] [ 0.314258 0.536238 0.237305 ] [ 0.685742 0.036238 0.262695 ] [ 0.245738 0.298963 0.987153 ] [ 0.754262 0.798963 0.512847 ] [ 0.754262 0.701037 0.012847 ] [ 0.245738 0.201037 0.487153 ] [ 0.350749 0.406725 0.62741 ] [ 0.649251 0.906725 0.87259 ] [ 0.649251 0.593275 0.37259 ] [ 0.350749 0.093275 0.12741 ] [ 0.041605 0.430064 0.793907 ] [ 0.958395 0.930064 0.706093 ] [ 0.958395 0.569936 0.206093 ] [ 0.041605 0.069936 0.293907 ] [ 0.768667 0.214527 0.969657 ] [ 0.231333 0.714527 0.530343 ] [ 0.231333 0.785473 0.030343 ] [ 0.768667 0.285473 0.469657 ] [ 0.685742 0.463762 0.762695 ] [ 0.314258 0.963762 0.737305 ] [ 0.643365 0.325476 0.078795 ] [ 0.356635 0.825476 0.421205 ] [ 0.356635 0.674524 0.921205 ] [ 0.643365 0.174524 0.578795 ] [ 0.460723 0.951069 0.71811 ] [ 0.539277 0.451069 0.78189 ] [ 0.234046 0.401679 0.953521 ] [ 0.765954 0.901679 0.546479 ] [ 0.765954 0.598321 0.046479 ] [ 0.234046 0.098321 0.453521 ] [ 0.238627 0.127407 0.038092 ] [ 0.761373 0.627407 0.461908 ] [ 0.761373 0.872593 0.961908 ] [ 0.238627 0.372593 0.538092 ] [ 0.919761 0.452189 0.70657 ] [ 0.080239 0.952189 0.79343 ] [ 0.080239 0.547811 0.29343 ] [ 0.919761 0.047811 0.20657 ] [ 0.83441 0.344443 0.39231 ] [ 0.16559 0.844443 0.10769 ] [ 0.16559 0.655557 0.60769 ] [ 0.83441 0.155557 0.89231 ] [ 0.539277 0.048931 0.28189 ] [ 0.460723 0.548931 0.21811 ] ] } "species" { "source-value" [ "Te" "Te" "Te" "Te" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 6.54252084397 "source-unit" "angstrom" } "b" { "source-value" 9.4404401 "source-unit" "angstrom" } "c" { "source-value" 8.38834732574 "source-unit" "angstrom" } "beta" { "source-value" 100.060379641 "source-unit" "degree" } }