{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0.000004 0.999788 0.166661 ] [ 0 0.499887 0 ] [ 0.999996 0.999788 0.833339 ] [ 0.500004 0.499788 0.166661 ] [ 0.5 0.999887 0 ] [ 0.499996 0.499788 0.833339 ] [ 0.849538 0.17925 0.778839 ] [ 0.083053 0.316814 0.801515 ] [ 0.154241 0.680073 0.723013 ] [ 0.249059 0.986831 0.69066 ] [ 0.846376 0.679287 0.61102 ] [ 0.096905 0.682155 0.806316 ] [ 0.999987 0.500168 0.666771 ] [ 0.42991 0.013606 0.750911 ] [ 0.082889 0.820654 0.634655 ] [ 0.153941 0.179357 0.555715 ] [ 0.068914 0.013836 0.751427 ] [ 0.749788 0.986718 0.523642 ] [ 0.917074 0.820742 0.699359 ] [ 0.846059 0.179357 0.444285 ] [ 0.247546 0.985149 0.810908 ] [ 0.09609 0.178934 0.63894 ] [ 0 0.000061 0.5 ] [ 0.929088 0.013206 0.583421 ] [ 0.083089 0.321224 0.467869 ] [ 0.834577 0.821339 0.783227 ] [ 0.903317 0.1798 0.694982 ] [ 0.570826 0.013236 0.583264 ] [ 0.153624 0.679287 0.38898 ] [ 0.845759 0.680073 0.276987 ] [ 0.916911 0.321224 0.532131 ] [ 0.249732 0.986285 0.35666 ] [ 0.167195 0.319298 0.718332 ] [ 0.09634 0.678898 0.472331 ] [ 0.750268 0.986285 0.64334 ] [ 0.000013 0.500168 0.333229 ] [ 0.429174 0.013236 0.416736 ] [ 0.082926 0.820742 0.300641 ] [ 0.832788 0.320365 0.615568 ] [ 0.90366 0.678898 0.527669 ] [ 0.150462 0.17925 0.221161 ] [ 0.070912 0.013206 0.416579 ] [ 0.752454 0.985149 0.189092 ] [ 0.917111 0.820654 0.365345 ] [ 0.848546 0.180185 0.111439 ] [ 0.16716 0.820715 0.551324 ] [ 0.250212 0.986718 0.476358 ] [ 0.096683 0.1798 0.305018 ] [ 0.931086 0.013836 0.248573 ] [ 0.083198 0.317202 0.134218 ] [ 0.83284 0.820715 0.448676 ] [ 0.90391 0.178934 0.36106 ] [ 0.151281 0.68039 0.055255 ] [ 0.57009 0.013606 0.249089 ] [ 0.916947 0.316814 0.198485 ] [ 0.251358 0.985709 0.022797 ] [ 0.848719 0.68039 0.944745 ] [ 0.167212 0.320365 0.384432 ] [ 0.750941 0.986831 0.30934 ] [ 0.097673 0.683146 0.139193 ] [ 0.431695 0.014405 0.082841 ] [ 0.832805 0.319298 0.281668 ] [ 0.082933 0.817012 0.967621 ] [ 0.151454 0.180185 0.888561 ] [ 0.903095 0.682155 0.193684 ] [ 0.068328 0.014382 0.08388 ] [ 0.917067 0.817012 0.032379 ] [ 0.751606 0.985926 0.856426 ] [ 0.165423 0.821339 0.216773 ] [ 0.248394 0.985926 0.143574 ] [ 0.097162 0.18292 0.972393 ] [ 0.931672 0.014382 0.91612 ] [ 0.834434 0.820093 0.116007 ] [ 0.902838 0.18292 0.027607 ] [ 0.568305 0.014405 0.917159 ] [ 0.916802 0.317202 0.865782 ] [ 0.165583 0.319762 0.050463 ] [ 0.748642 0.985709 0.977203 ] [ 0.834417 0.319762 0.949537 ] [ 0.902327 0.683146 0.860807 ] [ 0.165566 0.820093 0.883993 ] [ 0.349538 0.67925 0.778839 ] [ 0.583053 0.816814 0.801515 ] [ 0.654241 0.180073 0.723013 ] [ 0.749059 0.486831 0.69066 ] [ 0.346376 0.179287 0.61102 ] [ 0.596905 0.182155 0.806316 ] [ 0.499987 0.000168 0.666771 ] [ 0.92991 0.513606 0.750911 ] [ 0.582889 0.320654 0.634655 ] [ 0.653941 0.679357 0.555715 ] [ 0.568914 0.513836 0.751427 ] [ 0.249788 0.486718 0.523642 ] [ 0.417074 0.320742 0.699359 ] [ 0.346059 0.679357 0.444285 ] [ 0.747546 0.485149 0.810908 ] [ 0.59609 0.678934 0.63894 ] [ 0.5 0.500061 0.5 ] [ 0.429088 0.513206 0.583421 ] [ 0.583089 0.821224 0.467869 ] [ 0.334577 0.321339 0.783227 ] [ 0.403317 0.6798 0.694982 ] [ 0.070826 0.513236 0.583264 ] [ 0.653624 0.179287 0.38898 ] [ 0.345759 0.180073 0.276987 ] [ 0.416911 0.821224 0.532131 ] [ 0.749732 0.486285 0.35666 ] [ 0.667195 0.819298 0.718332 ] [ 0.59634 0.178898 0.472331 ] [ 0.250268 0.486285 0.64334 ] [ 0.500013 0.000168 0.333229 ] [ 0.929174 0.513236 0.416736 ] [ 0.582926 0.320742 0.300641 ] [ 0.332788 0.820365 0.615568 ] [ 0.40366 0.178898 0.527669 ] [ 0.650462 0.67925 0.221161 ] [ 0.570912 0.513206 0.416579 ] [ 0.252454 0.485149 0.189092 ] [ 0.417111 0.320654 0.365345 ] [ 0.348546 0.680185 0.111439 ] [ 0.66716 0.320715 0.551324 ] [ 0.750212 0.486718 0.476358 ] [ 0.596683 0.6798 0.305018 ] [ 0.431086 0.513836 0.248573 ] [ 0.583198 0.817202 0.134218 ] [ 0.33284 0.320715 0.448676 ] [ 0.40391 0.678934 0.36106 ] [ 0.651281 0.18039 0.055255 ] [ 0.07009 0.513606 0.249089 ] [ 0.416947 0.816814 0.198485 ] [ 0.751358 0.485709 0.022797 ] [ 0.348719 0.18039 0.944745 ] [ 0.667212 0.820365 0.384432 ] [ 0.250941 0.486831 0.30934 ] [ 0.597673 0.183146 0.139193 ] [ 0.931695 0.514405 0.082841 ] [ 0.332805 0.819298 0.281668 ] [ 0.582933 0.317012 0.967621 ] [ 0.651454 0.680185 0.888561 ] [ 0.403095 0.182155 0.193684 ] [ 0.568328 0.514382 0.08388 ] [ 0.417067 0.317012 0.032379 ] [ 0.251606 0.485926 0.856426 ] [ 0.665423 0.321339 0.216773 ] [ 0.748394 0.485926 0.143574 ] [ 0.597162 0.68292 0.972393 ] [ 0.431672 0.514382 0.91612 ] [ 0.334434 0.320093 0.116007 ] [ 0.402838 0.68292 0.027607 ] [ 0.068305 0.514405 0.917159 ] [ 0.416802 0.817202 0.865782 ] [ 0.665583 0.819762 0.050463 ] [ 0.248642 0.485709 0.977203 ] [ 0.334417 0.819762 0.949537 ] [ 0.402327 0.183146 0.860807 ] [ 0.665566 0.320093 0.883993 ] [ 0.694064 0.013797 0.812797 ] [ 0.819601 0.250888 0.730831 ] [ 0.812708 0.311692 0.667234 ] [ 0.000121 0.196231 0.768907 ] [ 0.561252 0.989205 0.770605 ] [ 0.620225 0.119934 0.666824 ] [ 0.999401 0.380326 0.706863 ] [ 0.177154 0.759187 0.770673 ] [ 0.192336 0.00872 0.646549 ] [ 0.871302 0.369656 0.795334 ] [ 0.819891 0.753981 0.563065 ] [ 0.127469 0.86865 0.706618 ] [ 0.000012 0.686924 0.729981 ] [ 0.000045 0.687828 0.604112 ] [ 0.812547 0.812607 0.499976 ] [ 0.880354 0.621181 0.666819 ] [ 0.885458 0.63337 0.791699 ] [ 0.061581 0.991138 0.602629 ] [ 0.999313 0.898971 0.799672 ] [ 0.119765 0.119591 0.500011 ] [ 0.000036 0.880352 0.539865 ] [ 0.179848 0.253974 0.603871 ] [ 0.119007 0.128638 0.710459 ] [ 0.692571 0.008995 0.479491 ] [ 0.810906 0.745873 0.727117 ] [ 0.872618 0.86893 0.62721 ] [ 0.937082 0.988297 0.732501 ] [ 0.820152 0.253974 0.396129 ] [ 0.127461 0.368956 0.53953 ] [ 0.999997 0.187334 0.562507 ] [ 0.000003 0.187334 0.437493 ] [ 0.812761 0.311543 0.332816 ] [ 0.880235 0.119591 0.499989 ] [ 0.881314 0.130918 0.62428 ] [ 0.561355 0.991093 0.435747 ] [ 0.191192 0.244413 0.774365 ] [ 0.999964 0.379958 0.626738 ] [ 0.119646 0.621181 0.333181 ] [ 0.000036 0.379958 0.373262 ] [ 0.187239 0.311543 0.667184 ] [ 0.180109 0.753981 0.436935 ] [ 0.808163 0.008389 0.687472 ] [ 0.11858 0.630989 0.542514 ] [ 0.191837 0.008389 0.312528 ] [ 0.811106 0.24632 0.560156 ] [ 0.872539 0.368956 0.46047 ] [ 0.438645 0.991093 0.564253 ] [ 0.822846 0.759187 0.229327 ] [ 0.127382 0.86893 0.37279 ] [ 0.999955 0.687828 0.395888 ] [ 0.999988 0.686924 0.270019 ] [ 0.803904 0.804681 0.166102 ] [ 0.379775 0.119934 0.333176 ] [ 0.88142 0.630989 0.457486 ] [ 0.062918 0.988297 0.267499 ] [ 0.188834 0.745953 0.606811 ] [ 0.999964 0.880352 0.460135 ] [ 0.101184 0.101555 0.16661 ] [ 0.000687 0.898971 0.200328 ] [ 0.187453 0.812607 0.500024 ] [ 0.180399 0.250888 0.269169 ] [ 0.307429 0.008995 0.520509 ] [ 0.118686 0.130918 0.37572 ] [ 0.693532 0.013431 0.145449 ] [ 0.872531 0.86865 0.293382 ] [ 0.811166 0.745953 0.393189 ] [ 0.938419 0.991138 0.397371 ] [ 0.128698 0.369656 0.204666 ] [ 0.822045 0.255828 0.063686 ] [ 0.999879 0.196231 0.231093 ] [ 0.999945 0.195372 0.101486 ] [ 0.304534 0.80465 0.000036 ] [ 0.89818 0.100135 0.166686 ] [ 0.880993 0.128638 0.289541 ] [ 0.562484 0.986706 0.102125 ] [ 0.188894 0.24632 0.439844 ] [ 0.000599 0.380326 0.293137 ] [ 0.100796 0.600846 0.999953 ] [ 0.000058 0.399271 0.033587 ] [ 0.187292 0.311692 0.332766 ] [ 0.178319 0.755713 0.102698 ] [ 0.807664 0.00872 0.353451 ] [ 0.114542 0.63337 0.208301 ] [ 0.193153 0.013437 0.979176 ] [ 0.871307 0.369477 0.128074 ] [ 0.808808 0.244413 0.225635 ] [ 0.438748 0.989205 0.229395 ] [ 0.821681 0.755713 0.897302 ] [ 0.128901 0.869526 0.038452 ] [ 0.000039 0.695547 0.0651 ] [ 0.803695 0.805067 0.833823 ] [ 0.999961 0.695547 0.9349 ] [ 0.899204 0.600846 0.000047 ] [ 0.884528 0.630531 0.123614 ] [ 0.062653 0.986701 0.935729 ] [ 0.189094 0.745873 0.272883 ] [ 0.00005 0.898548 0.13281 ] [ 0.10182 0.100135 0.833314 ] [ 0.99995 0.898548 0.86719 ] [ 0.196305 0.805067 0.166177 ] [ 0.177955 0.255828 0.936314 ] [ 0.305936 0.013797 0.187203 ] [ 0.115543 0.130863 0.042874 ] [ 0.871099 0.869526 0.961548 ] [ 0.808551 0.744204 0.059233 ] [ 0.937347 0.986701 0.064271 ] [ 0.128693 0.369477 0.871926 ] [ 0.000055 0.195372 0.898514 ] [ 0.898816 0.101555 0.83339 ] [ 0.884457 0.130863 0.957126 ] [ 0.191337 0.24433 0.107089 ] [ 0.999942 0.399271 0.966413 ] [ 0.695466 0.80465 0.999964 ] [ 0.806847 0.013437 0.020824 ] [ 0.115472 0.630531 0.876386 ] [ 0.808663 0.24433 0.892911 ] [ 0.437516 0.986706 0.897875 ] [ 0.191449 0.744204 0.940767 ] [ 0.196096 0.804681 0.833898 ] [ 0.306468 0.013431 0.854551 ] [ 0.194064 0.513797 0.812797 ] [ 0.319601 0.750888 0.730831 ] [ 0.312708 0.811692 0.667234 ] [ 0.500121 0.696231 0.768907 ] [ 0.061252 0.489205 0.770605 ] [ 0.120225 0.619934 0.666824 ] [ 0.499401 0.880326 0.706863 ] [ 0.677154 0.259187 0.770673 ] [ 0.692336 0.50872 0.646549 ] [ 0.371302 0.869656 0.795334 ] [ 0.319891 0.253981 0.563065 ] [ 0.627469 0.36865 0.706618 ] [ 0.500012 0.186924 0.729981 ] [ 0.500045 0.187828 0.604112 ] [ 0.312547 0.312607 0.499976 ] [ 0.380354 0.121181 0.666819 ] [ 0.385458 0.13337 0.791699 ] [ 0.561581 0.491138 0.602629 ] [ 0.499313 0.398971 0.799672 ] [ 0.619765 0.619591 0.500011 ] [ 0.500036 0.380352 0.539865 ] [ 0.679848 0.753974 0.603871 ] [ 0.619007 0.628638 0.710459 ] [ 0.192571 0.508995 0.479491 ] [ 0.310906 0.245873 0.727117 ] [ 0.372618 0.36893 0.62721 ] [ 0.437082 0.488297 0.732501 ] [ 0.320152 0.753974 0.396129 ] [ 0.627461 0.868956 0.53953 ] [ 0.499997 0.687334 0.562507 ] [ 0.500003 0.687334 0.437493 ] [ 0.312761 0.811543 0.332816 ] [ 0.380235 0.619591 0.499989 ] [ 0.381314 0.630918 0.62428 ] [ 0.061355 0.491093 0.435747 ] [ 0.691192 0.744413 0.774365 ] [ 0.499964 0.879958 0.626738 ] [ 0.619646 0.121181 0.333181 ] [ 0.500036 0.879958 0.373262 ] [ 0.687239 0.811543 0.667184 ] [ 0.680109 0.253981 0.436935 ] [ 0.308163 0.508389 0.687472 ] [ 0.61858 0.130989 0.542514 ] [ 0.691837 0.508389 0.312528 ] [ 0.311106 0.74632 0.560156 ] [ 0.372539 0.868956 0.46047 ] [ 0.938645 0.491093 0.564253 ] [ 0.322846 0.259187 0.229327 ] [ 0.627382 0.36893 0.37279 ] [ 0.499955 0.187828 0.395888 ] [ 0.499988 0.186924 0.270019 ] [ 0.303904 0.304681 0.166102 ] [ 0.879775 0.619934 0.333176 ] [ 0.38142 0.130989 0.457486 ] [ 0.562918 0.488297 0.267499 ] [ 0.688834 0.245953 0.606811 ] [ 0.499964 0.380352 0.460135 ] [ 0.601184 0.601555 0.16661 ] [ 0.500687 0.398971 0.200328 ] [ 0.687453 0.312607 0.500024 ] [ 0.680399 0.750888 0.269169 ] [ 0.807429 0.508995 0.520509 ] [ 0.618686 0.630918 0.37572 ] [ 0.193532 0.513431 0.145449 ] [ 0.372531 0.36865 0.293382 ] [ 0.311166 0.245953 0.393189 ] [ 0.438419 0.491138 0.397371 ] [ 0.628698 0.869656 0.204666 ] [ 0.322045 0.755828 0.063686 ] [ 0.499879 0.696231 0.231093 ] [ 0.499945 0.695372 0.101486 ] [ 0.804534 0.30465 0.000036 ] [ 0.39818 0.600135 0.166686 ] [ 0.380993 0.628638 0.289541 ] [ 0.062484 0.486706 0.102125 ] [ 0.688894 0.74632 0.439844 ] [ 0.500599 0.880326 0.293137 ] [ 0.600796 0.100846 0.999953 ] [ 0.500058 0.899271 0.033587 ] [ 0.687292 0.811692 0.332766 ] [ 0.678319 0.255713 0.102698 ] [ 0.307664 0.50872 0.353451 ] [ 0.614542 0.13337 0.208301 ] [ 0.693153 0.513437 0.979176 ] [ 0.371307 0.869477 0.128074 ] [ 0.308808 0.744413 0.225635 ] [ 0.938748 0.489205 0.229395 ] [ 0.321681 0.255713 0.897302 ] [ 0.628901 0.369526 0.038452 ] [ 0.500039 0.195547 0.0651 ] [ 0.303695 0.305067 0.833823 ] [ 0.499961 0.195547 0.9349 ] [ 0.399204 0.100846 0.000047 ] [ 0.384528 0.130531 0.123614 ] [ 0.562653 0.486701 0.935729 ] [ 0.689094 0.245873 0.272883 ] [ 0.50005 0.398548 0.13281 ] [ 0.60182 0.600135 0.833314 ] [ 0.49995 0.398548 0.86719 ] [ 0.696305 0.305067 0.166177 ] [ 0.677955 0.755828 0.936314 ] [ 0.805936 0.513797 0.187203 ] [ 0.615543 0.630863 0.042874 ] [ 0.371099 0.369526 0.961548 ] [ 0.308551 0.244204 0.059233 ] [ 0.437347 0.486701 0.064271 ] [ 0.628693 0.869477 0.871926 ] [ 0.500055 0.695372 0.898514 ] [ 0.398816 0.601555 0.83339 ] [ 0.384457 0.630863 0.957126 ] [ 0.691337 0.74433 0.107089 ] [ 0.499942 0.899271 0.966413 ] [ 0.195466 0.30465 0.999964 ] [ 0.306847 0.513437 0.020824 ] [ 0.615472 0.130531 0.876386 ] [ 0.308663 0.74433 0.892911 ] [ 0.937516 0.486706 0.897875 ] [ 0.691449 0.244204 0.940767 ] [ 0.696096 0.304681 0.833898 ] [ 0.806468 0.513431 0.854551 ] ] } "species" { "source-value" [ "Co" "Co" "Co" "Co" "Co" "Co" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" "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" "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" "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" "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" "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" "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" "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" 14.65786416 "source-unit" "angstrom" } "b" { "source-value" 10.36455993 "source-unit" "angstrom" } "c" { "source-value" 43.9593222 "source-unit" "angstrom" } "beta" { "source-value" 90.00886718 "source-unit" "degree" } }