{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.195975 0 0.541978 ] [ 0.003781 0 0.472277 ] [ 0.898 0.707484 0.547022 ] [ 0.831037 0.5 0.760532 ] [ 0.898 0.292516 0.547022 ] [ 0.099474 0.705718 0.042674 ] [ 0.099474 0.294282 0.042674 ] [ 0.169064 0.5 0.261258 ] [ 0.800853 0 0.044521 ] [ 0.997445 0 0.972934 ] [ 0.695975 0.5 0.541978 ] [ 0.503781 0.5 0.472277 ] [ 0.398 0.207484 0.547022 ] [ 0.331037 0 0.760532 ] [ 0.398 0.792516 0.547022 ] [ 0.599474 0.205718 0.042674 ] [ 0.599474 0.794282 0.042674 ] [ 0.669064 0 0.261258 ] [ 0.300853 0.5 0.044521 ] [ 0.497445 0.5 0.972934 ] [ 0.916979 0.252915 0.271258 ] [ 0.832769 0.5 0.013118 ] [ 0.916979 0.747085 0.271258 ] [ 0.168002 0.5 0.514129 ] [ 0.828722 0 0.770799 ] [ 0.416979 0.752915 0.271258 ] [ 0.332769 0 0.013118 ] [ 0.416979 0.247085 0.271258 ] [ 0.668002 0 0.514129 ] [ 0.328722 0.5 0.770799 ] [ 0.168421 0 0.272535 ] [ 0.080967 0.747337 0.772552 ] [ 0.080967 0.252663 0.772552 ] [ 0.668421 0.5 0.272535 ] [ 0.580967 0.247337 0.772552 ] [ 0.580967 0.752663 0.772552 ] [ 0.156272 0 0.890934 ] [ 0.752436 0.738753 0.154644 ] [ 0.917067 0.758605 0.886419 ] [ 0.002834 0 0.159095 ] [ 0.830925 0.5 0.390943 ] [ 0.752436 0.261247 0.154644 ] [ 0.993493 0.5 0.154841 ] [ 0.08298 0.759816 0.388565 ] [ 0.917067 0.241395 0.886419 ] [ 0.006948 0.5 0.654054 ] [ 0.08298 0.240184 0.388565 ] [ 0.242753 0.741713 0.657079 ] [ 0.160733 0.5 0.889085 ] [ 0.242753 0.258287 0.657079 ] [ 0.8433 0 0.390988 ] [ 0.999797 0 0.659564 ] [ 0.656272 0.5 0.890934 ] [ 0.252436 0.238753 0.154644 ] [ 0.417067 0.258605 0.886419 ] [ 0.502834 0.5 0.159095 ] [ 0.330925 0 0.390943 ] [ 0.252436 0.761247 0.154644 ] [ 0.493493 0 0.154841 ] [ 0.58298 0.259816 0.388565 ] [ 0.417067 0.741395 0.886419 ] [ 0.506948 0 0.654054 ] [ 0.58298 0.740184 0.388565 ] [ 0.742753 0.241713 0.657079 ] [ 0.660733 0 0.889085 ] [ 0.742753 0.758287 0.657079 ] [ 0.3433 0.5 0.390988 ] [ 0.499797 0.5 0.659564 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" 10.48161549 "source-unit" "angstrom" } "b" { "source-value" 5.98977584 "source-unit" "angstrom" } "c" { "source-value" 9.91802572 "source-unit" "angstrom" } "beta" { "source-value" 90.63549833 "source-unit" "degree" } }