{ "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" [ [ 0.125989 0.093286 0.956202 ] [ 0.125989 0.406714 0.456202 ] [ 0.874011 0.593286 0.543798 ] [ 0.874011 0.906714 0.043798 ] [ 0.034066 0.976449 0.613047 ] [ 0.027109 0.851154 0.505309 ] [ 0.034066 0.523551 0.113047 ] [ 0.027109 0.648846 0.005309 ] [ 0.237215 0.496578 0.930934 ] [ 0.192713 0.646745 0.716245 ] [ 0.194874 0.301266 0.788332 ] [ 0.242671 0.13156 0.541178 ] [ 0.103017 0.877229 0.729588 ] [ 0.278684 0.650391 0.866222 ] [ 0.237215 0.003422 0.430934 ] [ 0.192713 0.853255 0.216245 ] [ 0.194874 0.198734 0.288332 ] [ 0.303212 0.811359 0.822919 ] [ 0.242671 0.36844 0.041178 ] [ 0.103017 0.622771 0.229588 ] [ 0.278684 0.849609 0.366222 ] [ 0.398631 0.836617 0.982874 ] [ 0.303212 0.688641 0.322919 ] [ 0.374073 0.476242 0.636324 ] [ 0.398631 0.663383 0.482874 ] [ 0.467567 0.311771 0.831967 ] [ 0.401103 0.91717 0.542187 ] [ 0.374073 0.023758 0.136324 ] [ 0.484508 0.489451 0.781476 ] [ 0.467567 0.188229 0.331967 ] [ 0.515492 0.989451 0.718524 ] [ 0.598897 0.41717 0.957813 ] [ 0.401103 0.58283 0.042187 ] [ 0.484508 0.010549 0.281476 ] [ 0.532433 0.811771 0.668033 ] [ 0.515492 0.510549 0.218524 ] [ 0.625927 0.976242 0.863676 ] [ 0.598897 0.08283 0.457813 ] [ 0.532433 0.688229 0.168033 ] [ 0.601369 0.336617 0.517126 ] [ 0.625927 0.523758 0.363676 ] [ 0.696788 0.311359 0.677081 ] [ 0.601369 0.163383 0.017126 ] [ 0.721316 0.150391 0.633778 ] [ 0.896983 0.377229 0.770412 ] [ 0.757329 0.63156 0.958822 ] [ 0.696788 0.188641 0.177081 ] [ 0.805126 0.801266 0.711668 ] [ 0.807287 0.146745 0.783755 ] [ 0.762785 0.996578 0.569066 ] [ 0.721316 0.349609 0.133778 ] [ 0.896983 0.122771 0.270412 ] [ 0.757329 0.86844 0.458822 ] [ 0.805126 0.698734 0.211668 ] [ 0.807287 0.353255 0.283755 ] [ 0.762785 0.503422 0.069066 ] [ 0.972891 0.351154 0.994691 ] [ 0.965934 0.476449 0.886953 ] [ 0.972891 0.148846 0.494691 ] [ 0.965934 0.023551 0.386953 ] [ 0.045634 0.138787 0.672321 ] [ 0.045634 0.361213 0.172321 ] [ 0.157694 0.474115 0.755996 ] [ 0.157694 0.025885 0.255996 ] [ 0.381547 0.308248 0.653043 ] [ 0.381547 0.191752 0.153043 ] [ 0.618453 0.808248 0.846957 ] [ 0.618453 0.691752 0.346957 ] [ 0.842306 0.974115 0.744004 ] [ 0.842306 0.525885 0.244004 ] [ 0.954366 0.638787 0.827679 ] [ 0.954366 0.861213 0.327679 ] [ 0.061554 0.950938 0.840792 ] [ 0.061554 0.549062 0.340792 ] [ 0.141645 0.302697 0.553699 ] [ 0.141645 0.197303 0.053699 ] [ 0.273342 0.129915 0.772715 ] [ 0.273342 0.370085 0.272715 ] [ 0.726658 0.629915 0.727285 ] [ 0.726658 0.870085 0.227285 ] [ 0.858355 0.802697 0.946301 ] [ 0.858355 0.697303 0.446301 ] [ 0.938446 0.450938 0.659208 ] [ 0.938446 0.049062 0.159208 ] [ 0.121346 0.482067 0.866749 ] [ 0.087493 0.13758 0.561211 ] [ 0.154397 0.648769 0.800628 ] [ 0.121346 0.017933 0.366749 ] [ 0.087493 0.36242 0.061211 ] [ 0.154397 0.851231 0.300628 ] [ 0.347825 0.30431 0.766061 ] [ 0.352732 0.482682 0.722043 ] [ 0.430282 0.812772 0.886273 ] [ 0.347825 0.19569 0.266061 ] [ 0.352732 0.017318 0.222043 ] [ 0.430282 0.687228 0.386273 ] [ 0.569718 0.312772 0.613727 ] [ 0.647268 0.982682 0.777957 ] [ 0.652175 0.80431 0.733939 ] [ 0.569718 0.187228 0.113727 ] [ 0.647268 0.517318 0.277957 ] [ 0.652175 0.69569 0.233939 ] [ 0.845603 0.148769 0.699372 ] [ 0.912507 0.63758 0.938789 ] [ 0.878654 0.982067 0.633251 ] [ 0.845603 0.351231 0.199372 ] [ 0.912507 0.86242 0.438789 ] [ 0.878654 0.517933 0.133251 ] [ 0.103515 0.839396 0.677846 ] [ 0.103515 0.660604 0.177846 ] [ 0.363354 0.636828 0.568532 ] [ 0.326425 0.965211 0.575917 ] [ 0.363354 0.863172 0.068532 ] [ 0.326425 0.534789 0.075917 ] [ 0.531257 0.371614 0.990944 ] [ 0.468743 0.871614 0.509056 ] [ 0.531257 0.128386 0.490944 ] [ 0.468743 0.628386 0.009056 ] [ 0.673575 0.465211 0.924083 ] [ 0.636646 0.136828 0.931468 ] [ 0.673575 0.034789 0.424083 ] [ 0.636646 0.363172 0.431468 ] [ 0.896485 0.339396 0.822154 ] [ 0.896485 0.160604 0.322154 ] ] } "species" { "source-value" [ "Te" "Te" "Te" "Te" "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" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.23826097 "source-unit" "angstrom" } "b" { "source-value" 20.94692274 "source-unit" "angstrom" } "c" { "source-value" 11.53130581 "source-unit" "angstrom" } "beta" { "source-value" 95.78674426 "source-unit" "degree" } }