{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.014715 0.675211 0.080899 ] [ 0.027858 0.858101 0.625042 ] [ 0.285926 0.177851 0.581812 ] [ 0.237029 0.272804 0.075917 ] [ 0.997677 0.304425 0.795862 ] [ 0.993905 0.12054 0.251947 ] [ 0.264893 0.830122 0.333068 ] [ 0.270151 0.662452 0.795227 ] [ 0.500627 0.682281 0.081157 ] [ 0.533825 0.856434 0.6256 ] [ 0.779927 0.18215 0.53371 ] [ 0.699145 0.127147 0.960156 ] [ 0.480332 0.325041 0.803927 ] [ 0.510696 0.131414 0.259409 ] [ 0.76476 0.832672 0.339752 ] [ 0.769004 0.660037 0.794831 ] [ 0.011532 0.621667 0.298818 ] [ 0.018761 0.621814 0.582185 ] [ 0.237084 0.468145 0.909194 ] [ 0.252016 0.2786 0.368301 ] [ 0.051274 0.392235 0.554325 ] [ 0.030636 0.017124 0.472977 ] [ 0.912818 0.348696 0.218478 ] [ 0.248636 0.485534 0.162748 ] [ 0.34841 0.914086 0.83357 ] [ 0.521061 0.617814 0.303118 ] [ 0.518087 0.613548 0.585319 ] [ 0.768912 0.451637 0.906294 ] [ 0.638468 0.236073 0.684983 ] [ 0.515737 0.011286 0.472317 ] [ 0.786237 0.878931 0.076487 ] [ 0.702541 0.47625 0.140043 ] [ 0.846892 0.92 0.847263 ] [ 0.369114 0.000062 0.010058 ] [ 0.052891 0.00346 0.925726 ] [ 0.601201 0.307106 0.128916 ] [ 0.008113 0.700001 0.345953 ] [ 0.019965 0.95419 0.330137 ] [ 0.021526 0.652333 0.66618 ] [ 0.021807 0.671283 0.906904 ] [ 0.245539 0.199416 0.755898 ] [ 0.245357 0.457783 0.819943 ] [ 0.249057 0.105124 0.146346 ] [ 0.279853 0.192055 0.394369 ] [ 0.021997 0.311713 0.594065 ] [ 0.022504 0.051361 0.560361 ] [ 0.062719 0.322305 0.223919 ] [ 0.985432 0.269444 0.965016 ] [ 0.261398 0.777838 0.141467 ] [ 0.249303 0.533276 0.086776 ] [ 0.293635 0.855921 0.758856 ] [ 0.273254 0.832501 0.519525 ] [ 0.512688 0.701399 0.340619 ] [ 0.517839 0.955316 0.330805 ] [ 0.516157 0.651726 0.666408 ] [ 0.51952 0.67101 0.907041 ] [ 0.732468 0.192807 0.771423 ] [ 0.755015 0.454375 0.817612 ] [ 0.742829 0.106882 0.137303 ] [ 0.771518 0.184669 0.368537 ] [ 0.549425 0.295808 0.606529 ] [ 0.530229 0.046244 0.559144 ] [ 0.496834 0.278014 0.967842 ] [ 0.770497 0.799545 0.123185 ] [ 0.744106 0.566055 0.128267 ] [ 0.788511 0.847634 0.751366 ] [ 0.774854 0.829576 0.517267 ] [ 0.451687 0.999558 0.934227 ] [ 0.89704 0.979771 0.927863 ] [ 0.503889 0.323342 0.197397 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.13080994095 "source-unit" "angstrom" } "b" { "source-value" 10.5172568791 "source-unit" "angstrom" } "c" { "source-value" 11.0403739553 "source-unit" "angstrom" } "alpha" { "source-value" 90.9188287428 "source-unit" "degree" } "beta" { "source-value" 90.7758505729 "source-unit" "degree" } "gamma" { "source-value" 92.6008147989 "source-unit" "degree" } }