{ "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" [ [ 0.169451 0.5 0.095958 ] [ 0.002152 0 0.002103 ] [ 0.007163 0 0.514378 ] [ 0.836421 0.5 0.602166 ] [ 0.669451 0 0.095958 ] [ 0.502152 0.5 0.002103 ] [ 0.507163 0.5 0.514378 ] [ 0.336421 0 0.602166 ] [ 0.141443 0.5 0.519945 ] [ 0.829179 0.5 0.995184 ] [ 0.641443 0 0.519945 ] [ 0.329179 0 0.995184 ] [ 0.081568 0.745612 0.796492 ] [ 0.081568 0.254388 0.796492 ] [ 0.169165 0 0.293545 ] [ 0.581568 0.245612 0.796492 ] [ 0.581568 0.754388 0.796492 ] [ 0.669165 0.5 0.293545 ] [ 0.822627 0 0.771999 ] [ 0.911308 0.747764 0.281229 ] [ 0.911308 0.252236 0.281229 ] [ 0.322627 0.5 0.771999 ] [ 0.411308 0.247764 0.281229 ] [ 0.411308 0.752236 0.281229 ] [ 0.076235 0.738533 0.408232 ] [ 0.023623 0.5 0.643944 ] [ 0.184455 0.5 0.897479 ] [ 0.989044 0 0.698211 ] [ 0.000483 0 0.185061 ] [ 0.076235 0.261467 0.408232 ] [ 0.247173 0.716 0.648461 ] [ 0.247173 0.284 0.648461 ] [ 0.173046 0 0.919037 ] [ 0.841516 0 0.399367 ] [ 0.771425 0.726622 0.156304 ] [ 0.771425 0.273378 0.156304 ] [ 0.842577 0.5 0.401628 ] [ 0.903567 0.744853 0.906313 ] [ 0.984812 0.5 0.158121 ] [ 0.903567 0.255147 0.906313 ] [ 0.576235 0.238533 0.408232 ] [ 0.523623 0 0.643944 ] [ 0.684455 0 0.897479 ] [ 0.489044 0.5 0.698211 ] [ 0.500483 0.5 0.185061 ] [ 0.576235 0.761467 0.408232 ] [ 0.747173 0.216 0.648461 ] [ 0.747173 0.784 0.648461 ] [ 0.673046 0.5 0.919037 ] [ 0.341516 0.5 0.399367 ] [ 0.271425 0.226622 0.156304 ] [ 0.271425 0.773378 0.156304 ] [ 0.342577 0 0.401628 ] [ 0.403567 0.244853 0.906313 ] [ 0.484812 0 0.158121 ] [ 0.403567 0.755147 0.906313 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "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" 10.86668589 "source-unit" "angstrom" } "b" { "source-value" 6.0714681 "source-unit" "angstrom" } "c" { "source-value" 9.8960193 "source-unit" "angstrom" } "beta" { "source-value" 92.07506757 "source-unit" "degree" } }