{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C222_1" } "basis-atom-coordinates" { "source-value" [ [ 0.025525 0.131272 0.250369 ] [ 0.75507 0.985805 0.65058 ] [ 0.969548 0.646128 0.229297 ] [ 0 0.631122 0 ] [ 0.781046 0.771088 0.853309 ] [ 0.030452 0.353872 0.729297 ] [ 0.75507 0.014195 0.84942 ] [ 0.22224 0.248409 0.631231 ] [ 0.22224 0.751591 0.868769 ] [ 0.77776 0.751591 0.131231 ] [ 0.218954 0.228912 0.353309 ] [ 0.974475 0.131272 0.749631 ] [ 0.969548 0.353872 0.270703 ] [ 0.781046 0.228912 0.646691 ] [ 0 0.831248 0 ] [ 0.24493 0.985805 0.34942 ] [ 0.24493 0.014195 0.15058 ] [ 0.218954 0.771088 0.146691 ] [ 0.030452 0.646128 0.770703 ] [ 0 0.168752 0.5 ] [ 0.974475 0.868728 0.750369 ] [ 0.77776 0.248409 0.368769 ] [ 0 0.368878 0.5 ] [ 0.025525 0.868728 0.249631 ] [ 0.525525 0.631272 0.250369 ] [ 0.25507 0.485805 0.65058 ] [ 0.469548 0.146128 0.229297 ] [ 0.5 0.131122 0 ] [ 0.281046 0.271088 0.853309 ] [ 0.530452 0.853872 0.729297 ] [ 0.25507 0.514195 0.84942 ] [ 0.72224 0.748409 0.631231 ] [ 0.72224 0.251591 0.868769 ] [ 0.27776 0.251591 0.131231 ] [ 0.718954 0.728912 0.353309 ] [ 0.474475 0.631272 0.749631 ] [ 0.469548 0.853872 0.270703 ] [ 0.281046 0.728912 0.646691 ] [ 0.5 0.331248 0 ] [ 0.74493 0.485805 0.34942 ] [ 0.74493 0.514195 0.15058 ] [ 0.718954 0.271088 0.146691 ] [ 0.530452 0.146128 0.770703 ] [ 0.5 0.668752 0.5 ] [ 0.474475 0.368728 0.750369 ] [ 0.27776 0.748409 0.368769 ] [ 0.5 0.868878 0.5 ] [ 0.525525 0.368728 0.249631 ] [ 0.002661 0.27776 0.599888 ] [ 0.746763 0.155862 0.778683 ] [ 0.754868 0.901819 0.77353 ] [ 0.746763 0.844138 0.721317 ] [ 0.997339 0.72224 0.099888 ] [ 0.00319 0.77813 0.154143 ] [ 0.99681 0.22187 0.654143 ] [ 0.997339 0.27776 0.400112 ] [ 0.002661 0.72224 0.900112 ] [ 0.245132 0.098181 0.27353 ] [ 0.754868 0.098181 0.72647 ] [ 0.245132 0.901819 0.22647 ] [ 0.00319 0.22187 0.345857 ] [ 0.253237 0.844138 0.278683 ] [ 0.253237 0.155862 0.221317 ] [ 0.99681 0.77813 0.845857 ] [ 0.502661 0.77776 0.599888 ] [ 0.246763 0.655862 0.778683 ] [ 0.254868 0.401819 0.77353 ] [ 0.246763 0.344138 0.721317 ] [ 0.497339 0.22224 0.099888 ] [ 0.50319 0.27813 0.154143 ] [ 0.49681 0.72187 0.654143 ] [ 0.497339 0.77776 0.400112 ] [ 0.502661 0.22224 0.900112 ] [ 0.745132 0.598181 0.27353 ] [ 0.254868 0.598181 0.72647 ] [ 0.745132 0.401819 0.22647 ] [ 0.50319 0.72187 0.345857 ] [ 0.753237 0.344138 0.278683 ] [ 0.753237 0.655862 0.221317 ] [ 0.49681 0.27813 0.845857 ] [ 0.230918 0.13205 0.993151 ] [ 0.746534 0.116673 0.243921 ] [ 0.769082 0.13205 0.006849 ] [ 0.509448 0.991777 0.130888 ] [ 0.256113 0.885634 0.004349 ] [ 0.253466 0.116673 0.756079 ] [ 0.490552 0.991777 0.869112 ] [ 0.983139 0.003601 0.382645 ] [ 0.490552 0.008223 0.630888 ] [ 0.253466 0.883327 0.743921 ] [ 0.002876 0.743143 0.617254 ] [ 0.983139 0.996399 0.117355 ] [ 0.016861 0.003601 0.617355 ] [ 0.002876 0.256857 0.882746 ] [ 0.997124 0.743143 0.382746 ] [ 0.997124 0.256857 0.117254 ] [ 0.746534 0.883327 0.256079 ] [ 0.230918 0.86795 0.506849 ] [ 0.016861 0.996399 0.882645 ] [ 0.256113 0.114366 0.495651 ] [ 0.769082 0.86795 0.493151 ] [ 0.743887 0.885634 0.995651 ] [ 0.509448 0.008223 0.369112 ] [ 0.743887 0.114366 0.504349 ] [ 0.730918 0.63205 0.993151 ] [ 0.246534 0.616673 0.243921 ] [ 0.269082 0.63205 0.006849 ] [ 0.009448 0.491777 0.130888 ] [ 0.756113 0.385634 0.004349 ] [ 0.753466 0.616673 0.756079 ] [ 0.990552 0.491777 0.869112 ] [ 0.483139 0.503601 0.382645 ] [ 0.990552 0.508223 0.630888 ] [ 0.753466 0.383327 0.743921 ] [ 0.502876 0.243143 0.617254 ] [ 0.483139 0.496399 0.117355 ] [ 0.516861 0.503601 0.617355 ] [ 0.502876 0.756857 0.882746 ] [ 0.497124 0.243143 0.382746 ] [ 0.497124 0.756857 0.117254 ] [ 0.246534 0.383327 0.256079 ] [ 0.730918 0.36795 0.506849 ] [ 0.516861 0.496399 0.882645 ] [ 0.756113 0.614366 0.495651 ] [ 0.269082 0.36795 0.493151 ] [ 0.243887 0.385634 0.995651 ] [ 0.009448 0.508223 0.369112 ] [ 0.243887 0.614366 0.504349 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.1543661759 "source-unit" "angstrom" } "b" { "source-value" 17.9174765481 "source-unit" "angstrom" } "c" { "source-value" 17.88202728 "source-unit" "angstrom" } }