{ "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" [ [ 0.104302 0.911616 0.955284 ] [ 0.395698 0.411616 0.544716 ] [ 0.895698 0.088384 0.044716 ] [ 0.604302 0.588384 0.455284 ] [ 0.373798 0.662895 0.257257 ] [ 0.331754 0.800484 0.469725 ] [ 0.493588 0.717842 0.381469 ] [ 0.993588 0.782158 0.881469 ] [ 0.668246 0.199516 0.530275 ] [ 0.626202 0.337105 0.742743 ] [ 0.3081 0.184931 0.656505 ] [ 0.126202 0.162895 0.242743 ] [ 0.831754 0.699516 0.969725 ] [ 0.1919 0.684931 0.843495 ] [ 0.168246 0.300484 0.030275 ] [ 0.6919 0.815069 0.343495 ] [ 0.506412 0.282158 0.618531 ] [ 0.006412 0.217842 0.118531 ] [ 0.8081 0.315069 0.156505 ] [ 0.873798 0.837105 0.757257 ] [ 0.622477 0.407663 0.078839 ] [ 0.613177 0.735909 0.052399 ] [ 0.331911 0.694016 0.978714 ] [ 0.095936 0.307452 0.328649 ] [ 0.865313 0.550815 0.415515 ] [ 0.321538 0.005816 0.011645 ] [ 0.23958 0.532243 0.323746 ] [ 0.764015 0.192131 0.776616 ] [ 0.26042 0.032243 0.176254 ] [ 0.178462 0.505816 0.488355 ] [ 0.759522 0.761326 0.631855 ] [ 0.582439 0.292432 0.236921 ] [ 0.175699 0.86793 0.355816 ] [ 0.680272 0.055522 0.618492 ] [ 0.214745 0.59645 0.978735 ] [ 0.467719 0.47335 0.77202 ] [ 0.740478 0.261326 0.868145 ] [ 0.582441 0.89203 0.216605 ] [ 0.132091 0.63459 0.319355 ] [ 0.055652 0.065432 0.365669 ] [ 0.856305 0.60238 0.099262 ] [ 0.619755 0.805406 0.959969 ] [ 0.22027 0.281946 0.775777 ] [ 0.735985 0.692131 0.723384 ] [ 0.356305 0.89762 0.599262 ] [ 0.367909 0.13459 0.180645 ] [ 0.824301 0.13207 0.644184 ] [ 0.259522 0.738674 0.131855 ] [ 0.343512 0.066804 0.272817 ] [ 0.555652 0.434568 0.865669 ] [ 0.861468 0.615154 0.511384 ] [ 0.051588 0.541127 0.808809 ] [ 0.478543 0.802719 0.602933 ] [ 0.032281 0.97335 0.72798 ] [ 0.983319 0.401468 0.960447 ] [ 0.723112 0.960666 0.260448 ] [ 0.978543 0.697281 0.102933 ] [ 0.595936 0.192548 0.828649 ] [ 0.678462 0.994184 0.988355 ] [ 0.917559 0.39203 0.283395 ] [ 0.656488 0.933196 0.727183 ] [ 0.016681 0.598532 0.039553 ] [ 0.785255 0.40355 0.021265 ] [ 0.361468 0.884846 0.011384 ] [ 0.444348 0.565432 0.134331 ] [ 0.324301 0.36793 0.144184 ] [ 0.264015 0.307869 0.276616 ] [ 0.021457 0.302719 0.897067 ] [ 0.168089 0.194016 0.521286 ] [ 0.082441 0.60797 0.716605 ] [ 0.143695 0.39762 0.900738 ] [ 0.904635 0.127436 0.324986 ] [ 0.235985 0.807869 0.223384 ] [ 0.668938 0.564016 0.949145 ] [ 0.967719 0.02665 0.27202 ] [ 0.229977 0.666137 0.548824 ] [ 0.180272 0.444478 0.118492 ] [ 0.404064 0.807452 0.171351 ] [ 0.73958 0.967757 0.823746 ] [ 0.819728 0.555522 0.881508 ] [ 0.223112 0.539334 0.760448 ] [ 0.944348 0.934568 0.634331 ] [ 0.483319 0.098532 0.460447 ] [ 0.516681 0.901468 0.539553 ] [ 0.372346 0.810201 0.81953 ] [ 0.127654 0.310201 0.68047 ] [ 0.843512 0.433196 0.772817 ] [ 0.240478 0.238674 0.368145 ] [ 0.729977 0.833863 0.048824 ] [ 0.821538 0.494184 0.511645 ] [ 0.668089 0.305984 0.021286 ] [ 0.867909 0.36541 0.680645 ] [ 0.532281 0.52665 0.22798 ] [ 0.632091 0.86541 0.819355 ] [ 0.872346 0.689799 0.31953 ] [ 0.270023 0.166137 0.951176 ] [ 0.77973 0.718054 0.224223 ] [ 0.122477 0.092337 0.578839 ] [ 0.331062 0.435984 0.050855 ] [ 0.877523 0.907663 0.421161 ] [ 0.770023 0.333863 0.451176 ] [ 0.276888 0.039334 0.739552 ] [ 0.113177 0.764091 0.552399 ] [ 0.417561 0.707568 0.763079 ] [ 0.634687 0.050815 0.084485 ] [ 0.595365 0.627436 0.175014 ] [ 0.831911 0.805984 0.478714 ] [ 0.643695 0.10238 0.400738 ] [ 0.76042 0.467757 0.676254 ] [ 0.095365 0.872564 0.675014 ] [ 0.285255 0.09645 0.521265 ] [ 0.904064 0.692548 0.671351 ] [ 0.714745 0.90355 0.478735 ] [ 0.082439 0.207568 0.736921 ] [ 0.365313 0.949185 0.915515 ] [ 0.417559 0.10797 0.783395 ] [ 0.168938 0.935984 0.449145 ] [ 0.627654 0.189799 0.18047 ] [ 0.156488 0.566804 0.227183 ] [ 0.521457 0.197281 0.397067 ] [ 0.134687 0.449185 0.584485 ] [ 0.917561 0.792432 0.263079 ] [ 0.776888 0.460666 0.239552 ] [ 0.138532 0.384846 0.488616 ] [ 0.380245 0.194594 0.040031 ] [ 0.675699 0.63207 0.855816 ] [ 0.319728 0.944478 0.381508 ] [ 0.948412 0.458873 0.191191 ] [ 0.551588 0.958873 0.308809 ] [ 0.386823 0.264091 0.947601 ] [ 0.831062 0.064016 0.550855 ] [ 0.72027 0.218054 0.275777 ] [ 0.404635 0.372564 0.824986 ] [ 0.880245 0.305406 0.540031 ] [ 0.886823 0.235909 0.447601 ] [ 0.638532 0.115154 0.988616 ] [ 0.27973 0.781946 0.724223 ] [ 0.448412 0.041127 0.691191 ] [ 0.377523 0.592337 0.921161 ] [ 0.119755 0.694594 0.459969 ] [ 0.74098 0.603912 0.907987 ] [ 0.287373 0.637565 0.939765 ] [ 0.25902 0.396088 0.092013 ] [ 0.690813 0.058601 0.02428 ] [ 0.327874 0.752793 0.781783 ] [ 0.672126 0.247207 0.218217 ] [ 0.998449 0.911344 0.692789 ] [ 0.312965 0.763736 0.189914 ] [ 0.501551 0.411344 0.807211 ] [ 0.75902 0.103912 0.592013 ] [ 0.001551 0.088656 0.307211 ] [ 0.687035 0.236264 0.810086 ] [ 0.43033 0.855484 0.561407 ] [ 0.190813 0.441399 0.52428 ] [ 0.710373 0.90758 0.784837 ] [ 0.185187 0.723704 0.511706 ] [ 0.685187 0.776296 0.011706 ] [ 0.131016 0.58408 0.776204 ] [ 0.172126 0.252793 0.718217 ] [ 0.631016 0.91592 0.276204 ] [ 0.187035 0.263736 0.310086 ] [ 0.24098 0.896088 0.407987 ] [ 0.289627 0.09242 0.215163 ] [ 0.210373 0.59242 0.284837 ] [ 0.809187 0.558601 0.47572 ] [ 0.56967 0.144516 0.438593 ] [ 0.812965 0.736264 0.689914 ] [ 0.06967 0.355484 0.938593 ] [ 0.827874 0.747207 0.281783 ] [ 0.868984 0.41592 0.223796 ] [ 0.93033 0.644516 0.061407 ] [ 0.212627 0.137565 0.560235 ] [ 0.814813 0.276296 0.488294 ] [ 0.787373 0.862435 0.439765 ] [ 0.309187 0.941399 0.97572 ] [ 0.314813 0.223704 0.988294 ] [ 0.368984 0.08408 0.723796 ] [ 0.789627 0.40758 0.715163 ] [ 0.712627 0.362435 0.060235 ] [ 0.498449 0.588656 0.192789 ] [ 0.004444 0.061231 0.906736 ] [ 0.995556 0.938769 0.093264 ] [ 0.504444 0.438769 0.406736 ] [ 0.495556 0.561231 0.593264 ] ] } "species" { "source-value" [ "Ga" "Ga" "Ga" "Ga" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" 9.30316895491 "source-unit" "angstrom" } "b" { "source-value" 14.42584626 "source-unit" "angstrom" } "c" { "source-value" 15.8804058211 "source-unit" "angstrom" } "beta" { "source-value" 90.6235362714 "source-unit" "degree" } }