{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.459981 0.558303 0.947465 ] [ 0.172362 0.687897 0.316467 ] [ 0.540019 0.941697 0.447465 ] [ 0.959981 0.441697 0.552535 ] [ 0.327638 0.187897 0.683533 ] [ 0.672362 0.312103 0.183533 ] [ 0.040019 0.058303 0.052535 ] [ 0.827638 0.812103 0.816467 ] [ 0.399033 0.921093 0.092694 ] [ 0.68467 0.167409 0.841281 ] [ 0.81533 0.667409 0.158719 ] [ 0.899033 0.078907 0.407306 ] [ 0.31533 0.332591 0.341281 ] [ 0.18467 0.832591 0.658719 ] [ 0.100967 0.421093 0.907306 ] [ 0.600967 0.578907 0.592694 ] [ 0.505924 0.631808 0.28626 ] [ 0.380776 0.238696 0.009794 ] [ 0.784207 0.475643 0.872761 ] [ 0.715793 0.975643 0.127239 ] [ 0.880776 0.761304 0.490206 ] [ 0.005924 0.368192 0.21374 ] [ 0.619224 0.261304 0.509794 ] [ 0.215793 0.024357 0.372761 ] [ 0.119224 0.738696 0.990206 ] [ 0.494076 0.868192 0.78626 ] [ 0.284207 0.524357 0.627239 ] [ 0.994076 0.131808 0.71374 ] [ 0.941065 0.26238 0.280148 ] [ 0.585529 0.973571 0.803941 ] [ 0.414471 0.526429 0.303941 ] [ 0.051253 0.31952 0.088826 ] [ 0.299667 0.326801 0.934267 ] [ 0.416242 0.49635 0.67307 ] [ 0.083758 0.99635 0.32693 ] [ 0.252873 0.930015 0.470812 ] [ 0.671202 0.392511 0.497109 ] [ 0.328798 0.107489 0.997109 ] [ 0.747127 0.569985 0.970812 ] [ 0.613305 0.2198 0.643386 ] [ 0.012435 0.753779 0.542592 ] [ 0.558935 0.76238 0.719852 ] [ 0.279957 0.655409 0.573393 ] [ 0.583758 0.00365 0.17307 ] [ 0.916242 0.50365 0.82693 ] [ 0.220043 0.155409 0.426607 ] [ 0.116975 0.415142 0.288514 ] [ 0.171202 0.607489 0.002891 ] [ 0.200333 0.826801 0.065733 ] [ 0.700333 0.173199 0.434267 ] [ 0.806785 0.984737 0.232987 ] [ 0.058935 0.23762 0.780148 ] [ 0.247127 0.430015 0.529188 ] [ 0.386695 0.2802 0.143386 ] [ 0.799667 0.673199 0.565733 ] [ 0.886695 0.7198 0.356614 ] [ 0.948747 0.18048 0.588826 ] [ 0.752873 0.069985 0.029188 ] [ 0.085529 0.026429 0.696059 ] [ 0.448747 0.81952 0.911174 ] [ 0.779957 0.344591 0.926607 ] [ 0.487565 0.253779 0.457408 ] [ 0.616975 0.584858 0.211486 ] [ 0.551253 0.68048 0.411174 ] [ 0.306785 0.015263 0.267013 ] [ 0.828798 0.892511 0.502891 ] [ 0.512435 0.246221 0.957408 ] [ 0.883025 0.084858 0.788514 ] [ 0.383025 0.915142 0.711486 ] [ 0.693215 0.484737 0.767013 ] [ 0.987565 0.746221 0.042592 ] [ 0.441065 0.73762 0.219852 ] [ 0.113305 0.7802 0.856614 ] [ 0.914471 0.473571 0.196059 ] [ 0.720043 0.844591 0.073393 ] [ 0.193215 0.515263 0.732987 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 10.5229452 "source-unit" "angstrom" } "b" { "source-value" 10.54490573 "source-unit" "angstrom" } "c" { "source-value" 10.63212966 "source-unit" "angstrom" } }