{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.34558 0 0.038027 ] [ 0.707686 0 0.156978 ] [ 0.088542 0 0.279221 ] [ 0.468475 0 0.40598 ] [ 0.843515 0 0.531152 ] [ 0.718538 0.5 0.65623 ] [ 0.593684 0 0.78155 ] [ 0.968797 0 0.906716 ] [ 0.84558 0.5 0.038027 ] [ 0.207686 0.5 0.156978 ] [ 0.588542 0.5 0.279221 ] [ 0.968475 0.5 0.40598 ] [ 0.343515 0.5 0.531152 ] [ 0.218538 0 0.65623 ] [ 0.093684 0.5 0.78155 ] [ 0.468797 0.5 0.906716 ] [ 0.862121 0 0.077045 ] [ 0.107555 0.246031 0.077035 ] [ 0.107555 0.753969 0.077035 ] [ 0.982278 0.744024 0.203741 ] [ 0.051626 0 0.140045 ] [ 0.982278 0.255976 0.203741 ] [ 0.112057 0.5 0.327605 ] [ 0.412835 0 0.259194 ] [ 0.358321 0.745678 0.327515 ] [ 0.858321 0.754322 0.327515 ] [ 0.988779 0 0.453489 ] [ 0.232368 0.24348 0.453474 ] [ 0.296605 0.5 0.388696 ] [ 0.863982 0.5 0.578524 ] [ 0.232368 0.75652 0.453474 ] [ 0.671445 0.5 0.514341 ] [ 0.607342 0.243225 0.578531 ] [ 0.738928 0 0.703568 ] [ 0.107342 0.256775 0.578531 ] [ 0.546459 0 0.639358 ] [ 0.982367 0.2433 0.703569 ] [ 0.115034 0 0.828954 ] [ 0.482367 0.2567 0.703569 ] [ 0.921512 0 0.764465 ] [ 0.856997 0.741861 0.828946 ] [ 0.856997 0.258139 0.828946 ] [ 0.995608 0.5 0.956405 ] [ 0.730573 0.234894 0.95635 ] [ 0.2975 0 0.892286 ] [ 0.230573 0.265106 0.95635 ] [ 0.362121 0.5 0.077045 ] [ 0.607555 0.746031 0.077035 ] [ 0.607555 0.253969 0.077035 ] [ 0.482278 0.244024 0.203741 ] [ 0.551626 0.5 0.140045 ] [ 0.482278 0.755976 0.203741 ] [ 0.612057 0 0.327605 ] [ 0.912835 0.5 0.259194 ] [ 0.858321 0.245678 0.327515 ] [ 0.358321 0.254322 0.327515 ] [ 0.488779 0.5 0.453489 ] [ 0.732368 0.74348 0.453474 ] [ 0.796605 0 0.388696 ] [ 0.363982 0 0.578524 ] [ 0.732368 0.25652 0.453474 ] [ 0.171445 0 0.514341 ] [ 0.107342 0.743225 0.578531 ] [ 0.238928 0.5 0.703568 ] [ 0.607342 0.756775 0.578531 ] [ 0.046459 0.5 0.639358 ] [ 0.482367 0.7433 0.703569 ] [ 0.615034 0.5 0.828954 ] [ 0.982367 0.7567 0.703569 ] [ 0.421512 0.5 0.764465 ] [ 0.356997 0.241861 0.828946 ] [ 0.356997 0.758139 0.828946 ] [ 0.495608 0 0.956405 ] [ 0.230573 0.734894 0.95635 ] [ 0.7975 0.5 0.892286 ] [ 0.730573 0.765106 0.95635 ] [ 0.762775 0.758714 0.04706 ] [ 0.262775 0.741286 0.04706 ] [ 0.70286 0 0.108056 ] [ 0.021241 0.5 0.04706 ] [ 0.199729 0 0.108333 ] [ 0.137262 0.757058 0.172686 ] [ 0.015852 0 0.046594 ] [ 0.137262 0.242942 0.172686 ] [ 0.956363 0.760459 0.108666 ] [ 0.077584 0 0.232723 ] [ 0.893216 0 0.171943 ] [ 0.956363 0.239541 0.108666 ] [ 0.078777 0.5 0.235441 ] [ 0.513709 0.75842 0.297466 ] [ 0.399398 0 0.173666 ] [ 0.334947 0.741132 0.23512 ] [ 0.013709 0.74158 0.297466 ] [ 0.45235 0 0.358545 ] [ 0.268239 0 0.29737 ] [ 0.834947 0.758868 0.23512 ] [ 0.950208 0 0.359118 ] [ 0.889178 0.754997 0.4221 ] [ 0.266071 0.5 0.297415 ] [ 0.205056 0.255148 0.359126 ] [ 0.327804 0.5 0.483648 ] [ 0.389178 0.745003 0.4221 ] [ 0.14401 0.5 0.422065 ] [ 0.205056 0.744852 0.359126 ] [ 0.327207 0 0.484269 ] [ 0.764486 0.253777 0.547048 ] [ 0.078552 0.751814 0.484261 ] [ 0.140711 0 0.422257 ] [ 0.70284 0.5 0.608704 ] [ 0.764486 0.746223 0.547048 ] [ 0.018212 0 0.547079 ] [ 0.578552 0.748186 0.484261 ] [ 0.702495 0 0.609325 ] [ 0.139526 0.253684 0.67209 ] [ 0.577838 0 0.733754 ] [ 0.953449 0.251483 0.609308 ] [ 0.515687 0 0.547127 ] [ 0.639526 0.246316 0.67209 ] [ 0.893172 0.5 0.672119 ] [ 0.453449 0.248517 0.609308 ] [ 0.077194 0 0.734312 ] [ 0.013838 0.755686 0.797042 ] [ 0.890693 0 0.672121 ] [ 0.952709 0 0.858257 ] [ 0.013838 0.244314 0.797042 ] [ 0.828603 0.751884 0.734298 ] [ 0.769472 0 0.797068 ] [ 0.828603 0.248116 0.734298 ] [ 0.950303 0.5 0.858722 ] [ 0.888032 0.25825 0.922208 ] [ 0.70424 0.254423 0.858704 ] [ 0.265661 0 0.797103 ] [ 0.327761 0 0.983207 ] [ 0.888032 0.74175 0.922208 ] [ 0.146234 0 0.92222 ] [ 0.20424 0.245577 0.858704 ] [ 0.833922 0 0.982103 ] [ 0.640867 0 0.922859 ] [ 0.074248 0.240579 0.982077 ] [ 0.074248 0.759421 0.982077 ] [ 0.262775 0.258714 0.04706 ] [ 0.762775 0.241286 0.04706 ] [ 0.20286 0.5 0.108056 ] [ 0.521241 0 0.04706 ] [ 0.699729 0.5 0.108333 ] [ 0.637262 0.257058 0.172686 ] [ 0.515852 0.5 0.046594 ] [ 0.637262 0.742942 0.172686 ] [ 0.456363 0.260459 0.108666 ] [ 0.577584 0.5 0.232723 ] [ 0.393216 0.5 0.171943 ] [ 0.456363 0.739541 0.108666 ] [ 0.578777 0 0.235441 ] [ 0.013709 0.25842 0.297466 ] [ 0.899398 0.5 0.173666 ] [ 0.834947 0.241132 0.23512 ] [ 0.513709 0.24158 0.297466 ] [ 0.95235 0.5 0.358545 ] [ 0.768239 0.5 0.29737 ] [ 0.334947 0.258868 0.23512 ] [ 0.450208 0.5 0.359118 ] [ 0.389178 0.254997 0.4221 ] [ 0.766071 0 0.297415 ] [ 0.705056 0.755148 0.359126 ] [ 0.827804 0 0.483648 ] [ 0.889178 0.245003 0.4221 ] [ 0.64401 0 0.422065 ] [ 0.705056 0.244852 0.359126 ] [ 0.827207 0.5 0.484269 ] [ 0.264486 0.753777 0.547048 ] [ 0.578552 0.251814 0.484261 ] [ 0.640711 0.5 0.422257 ] [ 0.20284 0 0.608704 ] [ 0.264486 0.246223 0.547048 ] [ 0.518212 0.5 0.547079 ] [ 0.078552 0.248186 0.484261 ] [ 0.202495 0.5 0.609325 ] [ 0.639526 0.753684 0.67209 ] [ 0.077838 0.5 0.733754 ] [ 0.453449 0.751483 0.609308 ] [ 0.015687 0.5 0.547127 ] [ 0.139526 0.746316 0.67209 ] [ 0.393172 0 0.672119 ] [ 0.953449 0.748517 0.609308 ] [ 0.577194 0.5 0.734312 ] [ 0.513838 0.255686 0.797042 ] [ 0.390693 0.5 0.672121 ] [ 0.452709 0.5 0.858257 ] [ 0.513838 0.744314 0.797042 ] [ 0.328603 0.251884 0.734298 ] [ 0.269472 0.5 0.797068 ] [ 0.328603 0.748116 0.734298 ] [ 0.450303 0 0.858722 ] [ 0.388032 0.75825 0.922208 ] [ 0.20424 0.754423 0.858704 ] [ 0.765661 0.5 0.797103 ] [ 0.827761 0.5 0.983207 ] [ 0.388032 0.24175 0.922208 ] [ 0.646234 0.5 0.92222 ] [ 0.70424 0.745577 0.858704 ] [ 0.333922 0.5 0.982103 ] [ 0.140867 0.5 0.922859 ] [ 0.574248 0.740579 0.982077 ] [ 0.574248 0.259421 0.982077 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.88981909 "source-unit" "angstrom" } "b" { "source-value" 7.45520759 "source-unit" "angstrom" } "c" { "source-value" 48.97124609 "source-unit" "angstrom" } "beta" { "source-value" 95.10464624 "source-unit" "degree" } }