{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1cd" } "basis-atom-coordinates" { "source-value" [ [ 0.680575 0.835159 0.337722 ] [ 0.664841 0.680575 0.087722 ] [ 0.335159 0.319425 0.087722 ] [ 0.319425 0.164841 0.337722 ] [ 0.819425 0.335159 0.337722 ] [ 0.180575 0.664841 0.337722 ] [ 0.664841 0.319425 0.587722 ] [ 0.335159 0.680575 0.587722 ] [ 0.180575 0.335159 0.837722 ] [ 0.164841 0.180575 0.587722 ] [ 0.835159 0.819425 0.587722 ] [ 0.819425 0.664841 0.837722 ] [ 0.319425 0.835159 0.837722 ] [ 0.680575 0.164841 0.837722 ] [ 0.164841 0.819425 0.087722 ] [ 0.835159 0.180575 0.087722 ] [ 0.168859 0.078974 0.952336 ] [ 0.421026 0.168859 0.702336 ] [ 0.578974 0.831141 0.702336 ] [ 0.831141 0.921026 0.952336 ] [ 0.831141 0.078974 0.452336 ] [ 0.168859 0.921026 0.452336 ] [ 0.421026 0.831141 0.202336 ] [ 0.578974 0.168859 0.202336 ] [ 0.386629 0.047411 0.084908 ] [ 0.952589 0.886629 0.334908 ] [ 0.547411 0.613371 0.834908 ] [ 0.113371 0.452589 0.584908 ] [ 0.613371 0.047411 0.584908 ] [ 0.386629 0.952589 0.584908 ] [ 0.952589 0.113371 0.834908 ] [ 0.547411 0.386629 0.334908 ] [ 0.668859 0.578974 0.452336 ] [ 0.921026 0.668859 0.202336 ] [ 0.078974 0.331141 0.202336 ] [ 0.331141 0.421026 0.452336 ] [ 0.331141 0.578974 0.952336 ] [ 0.668859 0.421026 0.952336 ] [ 0.921026 0.331141 0.702336 ] [ 0.078974 0.668859 0.702336 ] [ 0.886629 0.547411 0.584908 ] [ 0.452589 0.386629 0.834908 ] [ 0.047411 0.113371 0.334908 ] [ 0.613371 0.952589 0.084908 ] [ 0.113371 0.547411 0.084908 ] [ 0.886629 0.452589 0.084908 ] [ 0.452589 0.613371 0.334908 ] [ 0.047411 0.886629 0.834908 ] [ 0.278811 0.127457 0.020121 ] [ 0.872543 0.778811 0.270121 ] [ 0.627457 0.721189 0.770121 ] [ 0.721189 0.872543 0.020121 ] [ 0.721189 0.127457 0.520121 ] [ 0.278811 0.872543 0.520121 ] [ 0.872543 0.221189 0.770121 ] [ 0.627457 0.278811 0.270121 ] [ 0.574297 0.674098 0.405631 ] [ 0.325902 0.074297 0.655631 ] [ 0.674098 0.925703 0.655631 ] [ 0.425703 0.325902 0.405631 ] [ 0.425703 0.674098 0.905631 ] [ 0.074297 0.825902 0.405631 ] [ 0.325902 0.925703 0.155631 ] [ 0.174098 0.574297 0.655631 ] [ 0.653999 0.437043 0.431283 ] [ 0.562957 0.153999 0.681283 ] [ 0.437043 0.846001 0.681283 ] [ 0.846001 0.062957 0.931283 ] [ 0.846001 0.937043 0.431283 ] [ 0.153999 0.062957 0.431283 ] [ 0.562957 0.846001 0.181283 ] [ 0.437043 0.153999 0.181283 ] [ 0.5 0 0.008058 ] [ 0.5 0.5 0.758058 ] [ 0.5 0 0.508058 ] [ 0 0 0.758058 ] [ 0.778811 0.627457 0.520121 ] [ 0.372543 0.278811 0.770121 ] [ 0.127457 0.221189 0.270121 ] [ 0.221189 0.372543 0.520121 ] [ 0.221189 0.627457 0.020121 ] [ 0.778811 0.372543 0.020121 ] [ 0.372543 0.721189 0.270121 ] [ 0.127457 0.778811 0.770121 ] [ 0.074297 0.174098 0.905631 ] [ 0.825902 0.574297 0.155631 ] [ 0.174098 0.425703 0.155631 ] [ 0.925703 0.825902 0.905631 ] [ 0.925703 0.174098 0.405631 ] [ 0.574297 0.325902 0.905631 ] [ 0.825902 0.425703 0.655631 ] [ 0.674098 0.074297 0.155631 ] [ 0.153999 0.937043 0.931283 ] [ 0.062957 0.653999 0.181283 ] [ 0.937043 0.346001 0.181283 ] [ 0.346001 0.562957 0.431283 ] [ 0.346001 0.437043 0.931283 ] [ 0.653999 0.562957 0.931283 ] [ 0.062957 0.346001 0.681283 ] [ 0.937043 0.653999 0.681283 ] [ 0 0.5 0.508058 ] [ 0 0 0.258058 ] [ 0 0.5 0.008058 ] [ 0.5 0.5 0.258058 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" 9.58532966679 "source-unit" "angstrom" } "c" { "source-value" 10.8061174634 "source-unit" "angstrom" } }