{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.411693 0.717331 0.367518 ] [ 0.911693 0.282669 0.132482 ] [ 0.588307 0.782669 0.867518 ] [ 0.088307 0.217331 0.632482 ] [ 0.588307 0.282669 0.632482 ] [ 0.088307 0.717331 0.867518 ] [ 0.411693 0.217331 0.132482 ] [ 0.911693 0.782669 0.367518 ] [ 0.374394 0.800195 0.00501 ] [ 0.874394 0.199805 0.49499 ] [ 0.625606 0.699805 0.50501 ] [ 0.125606 0.300195 0.99499 ] [ 0.625606 0.199805 0.99499 ] [ 0.125606 0.800195 0.50501 ] [ 0.374394 0.300195 0.49499 ] [ 0.874394 0.699805 0.00501 ] [ 0.140319 0.706507 0.189266 ] [ 0.640319 0.293493 0.310734 ] [ 0.859681 0.793493 0.689266 ] [ 0.359681 0.206507 0.810734 ] [ 0.859681 0.293493 0.810734 ] [ 0.359681 0.706507 0.689266 ] [ 0.140319 0.206507 0.310734 ] [ 0.640319 0.793493 0.189266 ] [ 0.110077 0.877368 0.043823 ] [ 0.610077 0.122632 0.456177 ] [ 0.889923 0.622632 0.543823 ] [ 0.389923 0.377368 0.956177 ] [ 0.889923 0.122632 0.956177 ] [ 0.389923 0.877368 0.543823 ] [ 0.110077 0.377368 0.456177 ] [ 0.610077 0.622632 0.043823 ] [ 0.382102 0.591709 0.203406 ] [ 0.882102 0.408291 0.296594 ] [ 0.617898 0.908291 0.703406 ] [ 0.117898 0.091709 0.796594 ] [ 0.617898 0.408291 0.796594 ] [ 0.117898 0.591709 0.703406 ] [ 0.382102 0.091709 0.296594 ] [ 0.882102 0.908291 0.203406 ] [ 0.324092 0.92769 0.145522 ] [ 0.824092 0.07231 0.354478 ] [ 0.675908 0.57231 0.645522 ] [ 0.175908 0.42769 0.854478 ] [ 0.675908 0.07231 0.854478 ] [ 0.175908 0.92769 0.645522 ] [ 0.324092 0.42769 0.354478 ] [ 0.824092 0.57231 0.145522 ] [ 0.170204 0.929162 0.34386 ] [ 0.670204 0.070838 0.15614 ] [ 0.829796 0.570838 0.84386 ] [ 0.329796 0.429162 0.65614 ] [ 0.829796 0.070838 0.65614 ] [ 0.329796 0.929162 0.84386 ] [ 0.170204 0.429162 0.15614 ] [ 0.670204 0.570838 0.34386 ] [ 0.120852 0.564225 0.01902 ] [ 0.620852 0.435775 0.48098 ] [ 0.879148 0.935775 0.51902 ] [ 0.379148 0.064225 0.98098 ] [ 0.879148 0.435775 0.98098 ] [ 0.379148 0.564225 0.51902 ] [ 0.120852 0.064225 0.48098 ] [ 0.620852 0.935775 0.01902 ] [ 0.106799 0.611277 0.353827 ] [ 0.606799 0.388723 0.146173 ] [ 0.893201 0.888723 0.853827 ] [ 0.393201 0.111277 0.646173 ] [ 0.893201 0.388723 0.646173 ] [ 0.393201 0.611277 0.853827 ] [ 0.106799 0.111277 0.146173 ] [ 0.606799 0.888723 0.353827 ] [ 0.531865 0.570267 0.432278 ] [ 0.031865 0.429733 0.067722 ] [ 0.468135 0.929733 0.932278 ] [ 0.968135 0.070267 0.567722 ] [ 0.468135 0.429733 0.567722 ] [ 0.968135 0.570267 0.932278 ] [ 0.531865 0.070267 0.067722 ] [ 0.031865 0.929733 0.432278 ] [ 0.486241 0.742949 0.110563 ] [ 0.986241 0.257051 0.389437 ] [ 0.513759 0.757051 0.610563 ] [ 0.013759 0.242949 0.889437 ] [ 0.513759 0.257051 0.889437 ] [ 0.013759 0.742949 0.610563 ] [ 0.486241 0.242949 0.389437 ] [ 0.986241 0.757051 0.110563 ] [ 0.543092 0.532227 0.151091 ] [ 0.043092 0.467773 0.348909 ] [ 0.456908 0.967773 0.651091 ] [ 0.956908 0.032227 0.848909 ] [ 0.456908 0.467773 0.848909 ] [ 0.956908 0.532227 0.651091 ] [ 0.543092 0.032227 0.348909 ] [ 0.043092 0.967773 0.151091 ] [ 0.490967 0.816722 0.275347 ] [ 0.990967 0.183278 0.224653 ] [ 0.509033 0.683278 0.775347 ] [ 0.009033 0.316722 0.724653 ] [ 0.509033 0.183278 0.724653 ] [ 0.009033 0.816722 0.775347 ] [ 0.490967 0.316722 0.224653 ] [ 0.990967 0.683278 0.275347 ] [ 0.298887 0.74546 0.465318 ] [ 0.798887 0.25454 0.034682 ] [ 0.701113 0.75454 0.965318 ] [ 0.201113 0.24546 0.534682 ] [ 0.701113 0.25454 0.534682 ] [ 0.201113 0.74546 0.965318 ] [ 0.298887 0.24546 0.034682 ] [ 0.798887 0.75454 0.465318 ] [ 0.251698 0.800021 0.112374 ] [ 0.751698 0.199979 0.387626 ] [ 0.748302 0.699979 0.612374 ] [ 0.248302 0.300021 0.887626 ] [ 0.748302 0.199979 0.887626 ] [ 0.248302 0.800021 0.612374 ] [ 0.251698 0.300021 0.387626 ] [ 0.751698 0.699979 0.112374 ] [ 0.329608 0.944777 0.253617 ] [ 0.829608 0.055223 0.246383 ] [ 0.670392 0.555223 0.753617 ] [ 0.170392 0.444777 0.746383 ] [ 0.670392 0.055223 0.746383 ] [ 0.170392 0.944777 0.753617 ] [ 0.329608 0.444777 0.246383 ] [ 0.829608 0.555223 0.253617 ] [ 0.240869 0.571719 0.11968 ] [ 0.740869 0.428281 0.38032 ] [ 0.759131 0.928281 0.61968 ] [ 0.259131 0.071719 0.88032 ] [ 0.759131 0.428281 0.88032 ] [ 0.259131 0.571719 0.61968 ] [ 0.240869 0.071719 0.38032 ] [ 0.740869 0.928281 0.11968 ] [ 0.286573 0.87135 0.43386 ] [ 0.786573 0.12865 0.06614 ] [ 0.713427 0.62865 0.93386 ] [ 0.213427 0.37135 0.56614 ] [ 0.713427 0.12865 0.56614 ] [ 0.213427 0.87135 0.93386 ] [ 0.286573 0.37135 0.06614 ] [ 0.786573 0.62865 0.43386 ] [ 0.246239 0.663865 0.296662 ] [ 0.746239 0.336135 0.203338 ] [ 0.753761 0.836135 0.796662 ] [ 0.253761 0.163865 0.703338 ] [ 0.753761 0.336135 0.703338 ] [ 0.253761 0.663865 0.796662 ] [ 0.246239 0.163865 0.203338 ] [ 0.746239 0.836135 0.296662 ] [ 0.24854 0.520788 0.427538 ] [ 0.74854 0.479212 0.072462 ] [ 0.75146 0.979212 0.927538 ] [ 0.25146 0.020788 0.572462 ] [ 0.75146 0.479212 0.572462 ] [ 0.25146 0.520788 0.927538 ] [ 0.24854 0.020788 0.072462 ] [ 0.74854 0.979212 0.427538 ] [ 0.049243 0.80677 0.27922 ] [ 0.549243 0.19323 0.22078 ] [ 0.950757 0.69323 0.77922 ] [ 0.450757 0.30677 0.72078 ] [ 0.950757 0.19323 0.72078 ] [ 0.450757 0.80677 0.77922 ] [ 0.049243 0.30677 0.22078 ] [ 0.549243 0.69323 0.27922 ] [ 0.033665 0.678183 0.442271 ] [ 0.533665 0.321817 0.057729 ] [ 0.966335 0.821817 0.942271 ] [ 0.466335 0.178183 0.557729 ] [ 0.966335 0.321817 0.557729 ] [ 0.466335 0.678183 0.942271 ] [ 0.033665 0.178183 0.057729 ] [ 0.533665 0.821817 0.442271 ] [ 0.988346 0.625674 0.105794 ] [ 0.488346 0.374326 0.394206 ] [ 0.011654 0.874326 0.605794 ] [ 0.511654 0.125674 0.894206 ] [ 0.011654 0.374326 0.894206 ] [ 0.511654 0.625674 0.605794 ] [ 0.988346 0.125674 0.394206 ] [ 0.488346 0.874326 0.105794 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.21709524 "source-unit" "angstrom" } "b" { "source-value" 15.941715 "source-unit" "angstrom" } "c" { "source-value" 21.90820514 "source-unit" "angstrom" } }