{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.940975 0.75 ] [ 0 0.059025 0.25 ] [ 0.5 0.440975 0.75 ] [ 0.5 0.559025 0.25 ] [ 0.509497 0.235459 0.478747 ] [ 0.699494 0.012855 0.698509 ] [ 0.800506 0.512855 0.801491 ] [ 0.009497 0.264541 0.978747 ] [ 0.490503 0.764541 0.521253 ] [ 0.300506 0.987145 0.301491 ] [ 0.199494 0.487145 0.198509 ] [ 0.990503 0.735459 0.021253 ] [ 0.009497 0.735459 0.478747 ] [ 0.199494 0.512855 0.698509 ] [ 0.300506 0.012855 0.801491 ] [ 0.509497 0.764541 0.978747 ] [ 0.990503 0.264541 0.521253 ] [ 0.800506 0.487145 0.301491 ] [ 0.699494 0.987145 0.198509 ] [ 0.490503 0.235459 0.021253 ] [ 0.96689 0.125466 0.594811 ] [ 0.034089 0.235549 0.408901 ] [ 0.03311 0.874534 0.405189 ] [ 0.641408 0.135603 0.558553 ] [ 0.811678 0.93723 0.686223 ] [ 0.229212 0.4194 0.342406 ] [ 0.270788 0.9194 0.157594 ] [ 0.03311 0.125466 0.905189 ] [ 0.034089 0.764451 0.908901 ] [ 0.811678 0.06277 0.186223 ] [ 0.965911 0.235549 0.091099 ] [ 0.729212 0.0806 0.842406 ] [ 0.912801 0.381292 0.850561 ] [ 0.141408 0.364397 0.058553 ] [ 0.858592 0.635603 0.941447 ] [ 0.188322 0.06277 0.313777 ] [ 0.965911 0.764451 0.591099 ] [ 0.087199 0.618708 0.149439 ] [ 0.188322 0.93723 0.813777 ] [ 0.770788 0.5806 0.657594 ] [ 0.96689 0.874534 0.094811 ] [ 0.358592 0.864397 0.441447 ] [ 0.587199 0.881292 0.649439 ] [ 0.412801 0.118708 0.350561 ] [ 0.46689 0.625466 0.594811 ] [ 0.534089 0.735549 0.408901 ] [ 0.53311 0.374534 0.405189 ] [ 0.141408 0.635603 0.558553 ] [ 0.311678 0.43723 0.686223 ] [ 0.729212 0.9194 0.342406 ] [ 0.770788 0.4194 0.157594 ] [ 0.53311 0.625466 0.905189 ] [ 0.534089 0.264451 0.908901 ] [ 0.311678 0.56277 0.186223 ] [ 0.465911 0.735549 0.091099 ] [ 0.229212 0.5806 0.842406 ] [ 0.412801 0.881292 0.850561 ] [ 0.641408 0.864397 0.058553 ] [ 0.358592 0.135603 0.941447 ] [ 0.688322 0.56277 0.313777 ] [ 0.465911 0.264451 0.591099 ] [ 0.587199 0.118708 0.149439 ] [ 0.688322 0.43723 0.813777 ] [ 0.270788 0.0806 0.657594 ] [ 0.46689 0.374534 0.094811 ] [ 0.858592 0.364397 0.441447 ] [ 0.087199 0.381292 0.649439 ] [ 0.912801 0.618708 0.350561 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 11.91661898 "source-unit" "angstrom" } "b" { "source-value" 8.44229531 "source-unit" "angstrom" } "c" { "source-value" 10.33792676 "source-unit" "angstrom" } "beta" { "source-value" 119.93342545 "source-unit" "degree" } }