{ "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" [ [ 0.996786 0.996636 0.001413 ] [ 0.535262 0.566967 0.815414 ] [ 0.338021 0.005825 0.667178 ] [ 0.301644 0.429821 0.48431 ] [ 0.655876 0.974895 0.334654 ] [ 0.185699 0.530817 0.154258 ] [ 0.523419 0.002522 0.959216 ] [ 0.195925 0.895722 0.849432 ] [ 0.62043 0.118311 0.825975 ] [ 0.921719 0.045798 0.775403 ] [ 0.02052 0.450792 0.81844 ] [ 0.860951 0.010964 0.625777 ] [ 0.633281 0.10614 0.516215 ] [ 0.834635 0.881754 0.492926 ] [ 0.203258 0.944941 0.442189 ] [ 0.90097 0.546897 0.486343 ] [ 0.169032 0.961499 0.29262 ] [ 0.842688 0.856719 0.182167 ] [ 0.268304 0.07885 0.160507 ] [ 0.57112 0.011422 0.109223 ] [ 0.668348 0.412046 0.154318 ] [ 0.009632 0.467063 0.988834 ] [ 0.282196 0.508854 0.996432 ] [ 0.879816 0.56003 0.665137 ] [ 0.062783 0.478809 0.646637 ] [ 0.646043 0.425252 0.319575 ] [ 0.922631 0.493752 0.319613 ] [ 0.64671 0.530567 0.974109 ] [ 0.466663 0.480858 0.649649 ] [ 0.309931 0.496708 0.318518 ] [ 0.679004 0.050693 0.906271 ] [ 0.627749 0.993194 0.033016 ] [ 0.282202 0.949307 0.935337 ] [ 0.203276 0.673021 0.83608 ] [ 0.957369 0.87965 0.829462 ] [ 0.372647 0.077763 0.80657 ] [ 0.777645 0.376661 0.819137 ] [ 0.664826 0.991558 0.770032 ] [ 0.094852 0.29382 0.802778 ] [ 0.970832 0.013221 0.69958 ] [ 0.96984 0.967811 0.571866 ] [ 0.672135 0.063002 0.6025 ] [ 0.624207 0.917429 0.473588 ] [ 0.408669 0.118901 0.496516 ] [ 0.861404 0.325617 0.502502 ] [ 0.999786 0.998348 0.436301 ] [ 0.733603 0.62221 0.488201 ] [ 0.280165 0.967126 0.366535 ] [ 0.130177 0.700474 0.46976 ] [ 0.31914 0.997709 0.239099 ] [ 0.927728 0.908797 0.268884 ] [ 0.851105 0.636737 0.16779 ] [ 0.603594 0.839736 0.161573 ] [ 0.021356 0.04172 0.140866 ] [ 0.42745 0.338115 0.157795 ] [ 0.314485 0.959084 0.102862 ] [ 0.744094 0.255509 0.139908 ] [ 0.129147 0.422955 0.017633 ] [ 0.051403 0.611582 0.663169 ] [ 0.766188 0.368556 0.329041 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "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" 6.33500808 "source-unit" "angstrom" } "b" { "source-value" 6.55040741 "source-unit" "angstrom" } "c" { "source-value" 17.69572225 "source-unit" "angstrom" } "alpha" { "source-value" 86.14403444 "source-unit" "degree" } "beta" { "source-value" 100.28466045 "source-unit" "degree" } "gamma" { "source-value" 118.81660572 "source-unit" "degree" } }