{ "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" [ [ 0.150444 0.261888 0.700124 ] [ 0.049905 0.400427 0.948793 ] [ 0.950095 0.400427 0.551207 ] [ 0.849556 0.738112 0.299876 ] [ 0.950095 0.599573 0.051207 ] [ 0.150444 0.738112 0.200124 ] [ 0.849556 0.261888 0.799876 ] [ 0.049905 0.599573 0.448793 ] [ 0.650444 0.761888 0.700124 ] [ 0.549905 0.900427 0.948793 ] [ 0.450095 0.900427 0.551207 ] [ 0.349556 0.238112 0.299876 ] [ 0.450095 0.099573 0.051207 ] [ 0.650444 0.238112 0.200124 ] [ 0.349556 0.761888 0.799876 ] [ 0.549905 0.099573 0.448793 ] [ 0.908237 0.821819 0.931758 ] [ 0.095109 0.943769 0.067495 ] [ 0 0.539557 0.75 ] [ 0 0.827938 0.75 ] [ 0 0.460443 0.25 ] [ 0.25 0.25 0.5 ] [ 0.904891 0.056231 0.932505 ] [ 0.908237 0.178181 0.431758 ] [ 0.904891 0.943769 0.432505 ] [ 0 0.046443 0.75 ] [ 0 0.172062 0.25 ] [ 0.095109 0.056231 0.567495 ] [ 0 0.953557 0.25 ] [ 0.25 0.75 0 ] [ 0.091763 0.821819 0.568242 ] [ 0.091763 0.178181 0.068242 ] [ 0.408237 0.321819 0.931758 ] [ 0.595109 0.443769 0.067495 ] [ 0.5 0.039557 0.75 ] [ 0.5 0.327938 0.75 ] [ 0.5 0.960443 0.25 ] [ 0.75 0.75 0.5 ] [ 0.404891 0.556231 0.932505 ] [ 0.408237 0.678181 0.431758 ] [ 0.404891 0.443769 0.432505 ] [ 0.5 0.546443 0.75 ] [ 0.5 0.672062 0.25 ] [ 0.595109 0.556231 0.567495 ] [ 0.5 0.453557 0.25 ] [ 0.75 0.25 0 ] [ 0.591763 0.321819 0.568242 ] [ 0.591763 0.678181 0.068242 ] [ 0.892703 0.334877 0.12116 ] [ 0.838637 0.940915 0.597486 ] [ 0.16277 0.149735 0.902052 ] [ 0.83723 0.149735 0.597948 ] [ 0.161363 0.940915 0.902514 ] [ 0.781538 0.941716 0.821117 ] [ 0.218462 0.941716 0.678883 ] [ 0.107297 0.665123 0.87884 ] [ 0.838637 0.059085 0.097486 ] [ 0.781538 0.058284 0.321117 ] [ 0.218462 0.058284 0.178883 ] [ 0.161363 0.059085 0.402514 ] [ 0.83723 0.850265 0.097948 ] [ 0.892703 0.665123 0.62116 ] [ 0.16277 0.850265 0.402052 ] [ 0.107297 0.334877 0.37884 ] [ 0.392703 0.834877 0.12116 ] [ 0.338637 0.440915 0.597486 ] [ 0.66277 0.649735 0.902052 ] [ 0.33723 0.649735 0.597948 ] [ 0.661363 0.440915 0.902514 ] [ 0.281538 0.441716 0.821117 ] [ 0.718462 0.441716 0.678883 ] [ 0.607297 0.165123 0.87884 ] [ 0.338637 0.559085 0.097486 ] [ 0.281538 0.558284 0.321117 ] [ 0.718462 0.558284 0.178883 ] [ 0.661363 0.559085 0.402514 ] [ 0.33723 0.350265 0.097948 ] [ 0.392703 0.165123 0.62116 ] [ 0.66277 0.350265 0.402052 ] [ 0.607297 0.834877 0.37884 ] [ 0.734422 0.866331 0.570752 ] [ 0.943888 0.725565 0.561546 ] [ 0.353064 0.056041 0.232656 ] [ 0.100485 0.848933 0.318693 ] [ 0.899515 0.151067 0.681307 ] [ 0.970734 0.571639 0.6409 ] [ 0.100485 0.151067 0.818693 ] [ 0.106564 0.720903 0.806757 ] [ 0.272829 0.218763 0.928955 ] [ 0.893436 0.720903 0.693243 ] [ 0.106564 0.279097 0.306757 ] [ 0.101657 0.061831 0.318402 ] [ 0.856077 0.846761 0.812529 ] [ 0.727171 0.781237 0.071045 ] [ 0.899515 0.848933 0.181307 ] [ 0.101657 0.938169 0.818402 ] [ 0.9483 0.059629 0.051288 ] [ 0.898343 0.061831 0.181598 ] [ 0.245223 0.850256 0.079566 ] [ 0.143923 0.846761 0.687471 ] [ 0.056654 0.156097 0.94931 ] [ 0.768021 0.956338 0.079111 ] [ 0.943346 0.156097 0.55069 ] [ 0.943888 0.274435 0.061546 ] [ 0.86364 0.033938 0.816368 ] [ 0.893436 0.279097 0.193243 ] [ 0.7774 0.06167 0.407022 ] [ 0.143923 0.153239 0.187471 ] [ 0.768021 0.043662 0.579111 ] [ 0.245223 0.149744 0.579566 ] [ 0.0517 0.940371 0.948712 ] [ 0.056654 0.843903 0.44931 ] [ 0.231979 0.043662 0.920889 ] [ 0.056112 0.274435 0.438454 ] [ 0.856077 0.153239 0.312529 ] [ 0.86364 0.966062 0.316368 ] [ 0.734422 0.133669 0.070752 ] [ 0.2226 0.93833 0.592978 ] [ 0.646936 0.943959 0.767344 ] [ 0.2226 0.06167 0.092978 ] [ 0.231979 0.956338 0.420889 ] [ 0.754777 0.850256 0.420434 ] [ 0.056112 0.725565 0.938454 ] [ 0.353064 0.943959 0.732656 ] [ 0.0517 0.059629 0.448712 ] [ 0.754777 0.149744 0.920434 ] [ 0.265578 0.133669 0.429248 ] [ 0.13636 0.966062 0.183632 ] [ 0.7774 0.93833 0.907022 ] [ 0.272829 0.781237 0.428955 ] [ 0.265578 0.866331 0.929248 ] [ 0.898343 0.938169 0.681598 ] [ 0.970734 0.428361 0.1409 ] [ 0.727171 0.218763 0.571045 ] [ 0.9483 0.940371 0.551288 ] [ 0.029266 0.571639 0.8591 ] [ 0.029266 0.428361 0.3591 ] [ 0.646936 0.056041 0.267344 ] [ 0.13636 0.033938 0.683632 ] [ 0.943346 0.843903 0.05069 ] [ 0.234422 0.366331 0.570752 ] [ 0.443888 0.225565 0.561546 ] [ 0.853064 0.556041 0.232656 ] [ 0.600485 0.348933 0.318693 ] [ 0.399515 0.651067 0.681307 ] [ 0.470734 0.071639 0.6409 ] [ 0.600485 0.651067 0.818693 ] [ 0.606564 0.220903 0.806757 ] [ 0.772829 0.718763 0.928955 ] [ 0.393436 0.220903 0.693243 ] [ 0.606564 0.779097 0.306757 ] [ 0.601657 0.561831 0.318402 ] [ 0.356077 0.346761 0.812529 ] [ 0.227171 0.281237 0.071045 ] [ 0.399515 0.348933 0.181307 ] [ 0.601657 0.438169 0.818402 ] [ 0.4483 0.559629 0.051288 ] [ 0.398343 0.561831 0.181598 ] [ 0.745223 0.350256 0.079566 ] [ 0.643923 0.346761 0.687471 ] [ 0.556654 0.656097 0.94931 ] [ 0.268021 0.456338 0.079111 ] [ 0.443346 0.656097 0.55069 ] [ 0.443888 0.774435 0.061546 ] [ 0.36364 0.533938 0.816368 ] [ 0.393436 0.779097 0.193243 ] [ 0.2774 0.56167 0.407022 ] [ 0.643923 0.653239 0.187471 ] [ 0.268021 0.543662 0.579111 ] [ 0.745223 0.649744 0.579566 ] [ 0.5517 0.440371 0.948712 ] [ 0.556654 0.343903 0.44931 ] [ 0.731979 0.543662 0.920889 ] [ 0.556112 0.774435 0.438454 ] [ 0.356077 0.653239 0.312529 ] [ 0.36364 0.466062 0.316368 ] [ 0.234422 0.633669 0.070752 ] [ 0.7226 0.43833 0.592978 ] [ 0.146936 0.443959 0.767344 ] [ 0.7226 0.56167 0.092978 ] [ 0.731979 0.456338 0.420889 ] [ 0.254777 0.350256 0.420434 ] [ 0.556112 0.225565 0.938454 ] [ 0.853064 0.443959 0.732656 ] [ 0.5517 0.559629 0.448712 ] [ 0.254777 0.649744 0.920434 ] [ 0.765578 0.633669 0.429248 ] [ 0.63636 0.466062 0.183632 ] [ 0.2774 0.43833 0.907022 ] [ 0.772829 0.281237 0.428955 ] [ 0.765578 0.366331 0.929248 ] [ 0.398343 0.438169 0.681598 ] [ 0.470734 0.928361 0.1409 ] [ 0.227171 0.718763 0.571045 ] [ 0.4483 0.440371 0.551288 ] [ 0.529266 0.071639 0.8591 ] [ 0.529266 0.928361 0.3591 ] [ 0.146936 0.556041 0.267344 ] [ 0.63636 0.533938 0.683632 ] [ 0.443346 0.343903 0.05069 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "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" 10.5011478881 "source-unit" "angstrom" } "b" { "source-value" 14.007151656 "source-unit" "angstrom" } "c" { "source-value" 18.4063436273 "source-unit" "angstrom" } "beta" { "source-value" 103.262326525 "source-unit" "degree" } }