{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.685575 0.270781 0.47911 ] [ 0.314425 0.729219 0.52089 ] [ 0.833815 0.71641 0.999906 ] [ 0.166185 0.28359 0.000094 ] [ 0.477796 0.832201 0.985388 ] [ 0.522204 0.167799 0.014612 ] [ 0.319457 0.906822 0.965104 ] [ 0.680543 0.093178 0.034896 ] [ 0.325464 0.020493 0.144042 ] [ 0.674536 0.979507 0.855958 ] [ 0.26344 0.900209 0.217492 ] [ 0.73656 0.099791 0.782508 ] [ 0.443369 0.846237 0.251708 ] [ 0.556631 0.153763 0.748292 ] [ 0.384568 0.665216 0.152878 ] [ 0.615432 0.334784 0.847122 ] [ 0.389819 0.648609 0.964425 ] [ 0.610181 0.351391 0.035575 ] [ 0.181863 0.627506 0.919655 ] [ 0.818137 0.372494 0.080345 ] [ 0.150658 0.587048 0.735839 ] [ 0.849342 0.412952 0.264161 ] [ 0.117413 0.398615 0.656787 ] [ 0.882587 0.601385 0.343213 ] [ 0.310413 0.376086 0.649557 ] [ 0.689587 0.623914 0.350443 ] [ 0.253978 0.192439 0.657749 ] [ 0.746022 0.807561 0.342251 ] [ 0.235303 0.07114 0.488418 ] [ 0.764697 0.92886 0.511582 ] [ 0.03551 0.048437 0.399637 ] [ 0.96449 0.951563 0.600363 ] [ 0.068108 0.119653 0.275122 ] [ 0.931892 0.880347 0.724878 ] [ 0.126403 0.309734 0.375726 ] [ 0.873597 0.690266 0.624274 ] [ 0.319766 0.339331 0.464964 ] [ 0.680234 0.660669 0.535036 ] [ 0.840824 0.417284 0.505959 ] [ 0.159176 0.582716 0.494041 ] [ 0.61115 0.386493 0.61122 ] [ 0.38885 0.613507 0.38878 ] [ 0.535772 0.124189 0.45383 ] [ 0.464228 0.875811 0.54617 ] [ 0.757312 0.157438 0.346163 ] [ 0.242688 0.842562 0.653837 ] [ 0.569291 0.310151 0.352236 ] [ 0.430709 0.689849 0.647764 ] [ 0.805947 0.239686 0.610521 ] [ 0.194053 0.760314 0.389479 ] [ 0.785874 0.872325 0.109097 ] [ 0.214126 0.127675 0.890903 ] [ 0.966768 0.725708 0.147216 ] [ 0.033232 0.274292 0.852784 ] [ 0.882755 0.561576 0.893867 ] [ 0.117245 0.438424 0.106133 ] [ 0.692122 0.70157 0.853935 ] [ 0.307878 0.29843 0.146065 ] [ 0.682736 0.61045 0.040117 ] [ 0.317264 0.38955 0.959883 ] [ 0.975732 0.823948 0.960624 ] [ 0.024268 0.176052 0.039376 ] ] } "species" { "source-value" [ "W" "W" "W" "W" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.9335490639 "source-unit" "angstrom" } "b" { "source-value" 13.7783203021 "source-unit" "angstrom" } "c" { "source-value" 13.9283575162 "source-unit" "angstrom" } "alpha" { "source-value" 111.491367743 "source-unit" "degree" } "beta" { "source-value" 99.8310231833 "source-unit" "degree" } "gamma" { "source-value" 99.5316956508 "source-unit" "degree" } }