{ "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" [ [ 0.251054 0.831108 0.756642 ] [ 0.748946 0.168892 0.243358 ] [ 0.186416 0.676074 0.905805 ] [ 0.813584 0.323926 0.094195 ] [ 0.265936 0.773152 0.573504 ] [ 0.734064 0.226848 0.426496 ] [ 0.387997 0.917996 0.060076 ] [ 0.612003 0.082004 0.939924 ] [ 0.318011 0.95675 0.959819 ] [ 0.681989 0.04325 0.040181 ] [ 0.160515 0.980282 0.036457 ] [ 0.839485 0.019718 0.963543 ] [ 0.168272 0.301637 0.966403 ] [ 0.831728 0.698363 0.033597 ] [ 0.271072 0.46022 0.028807 ] [ 0.728928 0.53978 0.971193 ] [ 0.369842 0.390924 0.937728 ] [ 0.630158 0.609076 0.062272 ] [ 0.37513 0.462172 0.568401 ] [ 0.62487 0.537828 0.431599 ] [ 0.131191 0.451538 0.548658 ] [ 0.868809 0.548462 0.451342 ] [ 0.275791 0.403456 0.469141 ] [ 0.724209 0.596544 0.530859 ] [ 0.144289 0.08683 0.575392 ] [ 0.855711 0.91317 0.424608 ] [ 0.264813 0.126968 0.490771 ] [ 0.735187 0.873032 0.509229 ] [ 0.389688 0.088321 0.582558 ] [ 0.610312 0.911679 0.417442 ] [ 0.382447 0.516333 0.281387 ] [ 0.617553 0.483667 0.718613 ] [ 0.504823 0.694678 0.28372 ] [ 0.495177 0.305322 0.71628 ] [ 0.380039 0.654086 0.367629 ] [ 0.619961 0.345914 0.632371 ] [ 0.048421 0.514351 0.269905 ] [ 0.951579 0.485649 0.730095 ] [ 0.057389 0.649632 0.357763 ] [ 0.942611 0.350368 0.642237 ] [ 0.929008 0.691805 0.266967 ] [ 0.070992 0.308195 0.733033 ] [ 0.223534 0.89488 0.358182 ] [ 0.776466 0.10512 0.641818 ] [ 0.097498 0.928746 0.266031 ] [ 0.902502 0.071254 0.733969 ] [ 0.343607 0.928781 0.272591 ] [ 0.656393 0.071219 0.727409 ] [ 0.09175 0.742348 0.151814 ] [ 0.90825 0.257652 0.848186 ] [ 0.207546 0.565096 0.157286 ] [ 0.792454 0.434904 0.842714 ] [ 0.337439 0.740198 0.158512 ] [ 0.662561 0.259802 0.841488 ] [ 0.273831 0.912348 0.013925 ] [ 0.726169 0.087652 0.986075 ] [ 0.242369 0.410081 0.966908 ] [ 0.757631 0.589919 0.033092 ] [ 0.260672 0.477939 0.524342 ] [ 0.739328 0.522061 0.475658 ] [ 0.265933 0.061487 0.542748 ] [ 0.734067 0.938513 0.457252 ] [ 0.383977 0.638492 0.302502 ] [ 0.616023 0.361508 0.697498 ] [ 0.05 0.636005 0.292198 ] [ 0.95 0.363995 0.707802 ] [ 0.220407 0.878525 0.292692 ] [ 0.779593 0.121475 0.707308 ] [ 0.214055 0.687689 0.176548 ] [ 0.785945 0.312311 0.823452 ] [ 0.421168 0.678944 0.852295 ] [ 0.578832 0.321056 0.147705 ] [ 0.984232 0.767611 0.84214 ] [ 0.015768 0.232389 0.15786 ] [ 0.041497 0.777106 0.633555 ] [ 0.958503 0.222894 0.366445 ] [ 0.490002 0.777864 0.647645 ] [ 0.509998 0.222136 0.352355 ] [ 0.21697 0.710086 0.26614 ] [ 0.78303 0.289914 0.73386 ] [ 0.300667 0.093299 0.793066 ] [ 0.699333 0.906701 0.206934 ] [ 0.214461 0.753865 0.997249 ] [ 0.785539 0.246135 0.002751 ] [ 0.123695 0.507866 0.922061 ] [ 0.876305 0.492134 0.077939 ] [ 0.260858 0.633064 0.502925 ] [ 0.739142 0.366936 0.497075 ] [ 0.263838 0.902065 0.511367 ] [ 0.736162 0.097935 0.488633 ] ] } "species" { "source-value" [ "Fe" "Fe" "P" "P" "P" "P" "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" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "Cl" "Cl" "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" 7.36081786 "source-unit" "angstrom" } "b" { "source-value" 8.79614652 "source-unit" "angstrom" } "c" { "source-value" 16.85196533 "source-unit" "angstrom" } "alpha" { "source-value" 95.75746424 "source-unit" "degree" } "beta" { "source-value" 94.47275473 "source-unit" "degree" } "gamma" { "source-value" 90.41190914 "source-unit" "degree" } }