{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_1" } "basis-atom-coordinates" { "source-value" [ [ 0.014135 0.490387 0.773952 ] [ 0.985865 0.509613 0.273952 ] [ 0.490387 0.985865 0.523952 ] [ 0.509613 0.014135 0.023952 ] [ 0.400149 0.37428 0.647816 ] [ 0.599851 0.62572 0.147816 ] [ 0.37428 0.599851 0.397816 ] [ 0.62572 0.400149 0.897816 ] [ 0.920203 0.903136 0.884076 ] [ 0.079797 0.096864 0.384076 ] [ 0.903136 0.079797 0.634076 ] [ 0.096864 0.920203 0.134076 ] [ 0.506613 0.787125 0.783569 ] [ 0.493387 0.212875 0.283569 ] [ 0.787125 0.493387 0.533569 ] [ 0.212875 0.506613 0.033569 ] [ 0.26432 0.148477 0.834573 ] [ 0.73568 0.851523 0.334573 ] [ 0.148477 0.73568 0.584573 ] [ 0.851523 0.26432 0.084573 ] [ 0.704639 0.694176 0.691153 ] [ 0.295361 0.305824 0.191153 ] [ 0.694176 0.295361 0.441153 ] [ 0.305824 0.704639 0.941153 ] [ 0.21541 0.942139 0.706437 ] [ 0.78459 0.057861 0.206437 ] [ 0.942139 0.78459 0.456437 ] [ 0.057861 0.21541 0.956437 ] [ 0.722282 0.184837 0.729948 ] [ 0.277718 0.815163 0.229948 ] [ 0.184837 0.277718 0.479948 ] [ 0.815163 0.722282 0.979948 ] [ 0.895013 0.543835 0.649879 ] [ 0.104987 0.456165 0.149879 ] [ 0.543835 0.104987 0.399879 ] [ 0.456165 0.895013 0.899879 ] [ 0.428661 0.890098 0.651188 ] [ 0.571339 0.109902 0.151188 ] [ 0.890098 0.571339 0.401188 ] [ 0.109902 0.428661 0.901188 ] [ 0.99051 0.980688 0.766912 ] [ 0.00949 0.019312 0.266912 ] [ 0.980688 0.00949 0.516912 ] [ 0.019312 0.99051 0.016912 ] [ 0.52397 0.325257 0.771925 ] [ 0.47603 0.674743 0.271925 ] [ 0.325257 0.47603 0.521925 ] [ 0.674743 0.52397 0.021925 ] [ 0.817049 0.620315 0.69664 ] [ 0.182951 0.379685 0.19664 ] [ 0.620315 0.182951 0.44664 ] [ 0.379685 0.817049 0.94664 ] [ 0.757359 0.431199 0.628733 ] [ 0.242641 0.568801 0.128733 ] [ 0.431199 0.242641 0.378733 ] [ 0.568801 0.757359 0.878733 ] [ 0.051337 0.443215 0.664226 ] [ 0.948663 0.556785 0.164226 ] [ 0.443215 0.948663 0.414226 ] [ 0.556785 0.051337 0.914226 ] [ 0.935496 0.699724 0.620766 ] [ 0.064504 0.300276 0.120766 ] [ 0.699724 0.064504 0.370766 ] [ 0.300276 0.935496 0.870766 ] [ 0.264783 0.989435 0.671899 ] [ 0.735217 0.010565 0.171899 ] [ 0.989435 0.735217 0.421899 ] [ 0.010565 0.264783 0.921899 ] [ 0.363959 0.748344 0.620204 ] [ 0.636041 0.251656 0.120204 ] [ 0.748344 0.636041 0.370204 ] [ 0.251656 0.363959 0.870204 ] [ 0.528166 0.812365 0.690348 ] [ 0.471834 0.187635 0.190348 ] [ 0.812365 0.471834 0.440348 ] [ 0.187635 0.528166 0.940348 ] [ 0.530167 0.025217 0.625758 ] [ 0.469833 0.974783 0.125758 ] [ 0.025217 0.469833 0.375758 ] [ 0.974783 0.530167 0.875758 ] [ 0.045623 0.114747 0.801821 ] [ 0.954377 0.885253 0.301821 ] [ 0.114747 0.954377 0.551821 ] [ 0.885253 0.045623 0.051821 ] [ 0.879054 0.843172 0.788788 ] [ 0.120946 0.156828 0.288788 ] [ 0.843172 0.120946 0.538788 ] [ 0.156828 0.879054 0.038788 ] [ 0.897214 0.072414 0.728236 ] [ 0.102786 0.927586 0.228236 ] [ 0.072414 0.102786 0.478236 ] [ 0.927586 0.897214 0.978236 ] [ 0.154961 0.889808 0.747135 ] [ 0.845039 0.110192 0.247135 ] [ 0.889808 0.845039 0.497135 ] [ 0.110192 0.154961 0.997135 ] [ 0.657545 0.434205 0.795899 ] [ 0.342455 0.565795 0.295899 ] [ 0.434205 0.342455 0.545899 ] [ 0.565795 0.657545 0.045899 ] [ 0.608563 0.258863 0.724919 ] [ 0.391437 0.741137 0.224919 ] [ 0.258863 0.391437 0.474919 ] [ 0.741137 0.608563 0.974919 ] [ 0.47851 0.163867 0.79831 ] [ 0.52149 0.836133 0.29831 ] [ 0.163867 0.52149 0.54831 ] [ 0.836133 0.47851 0.04831 ] [ 0.368852 0.428372 0.757192 ] [ 0.631148 0.571628 0.257192 ] [ 0.428372 0.631148 0.507192 ] [ 0.571628 0.368852 0.007192 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Li" "Li" "Li" "Li" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "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" "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" 7.50842171 "source-unit" "angstrom" } "c" { "source-value" 29.06765518 "source-unit" "angstrom" } }