{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.728764 0 0.177223 ] [ 0 0 0 ] [ 0.676214 0 0.028646 ] [ 0.900388 0.5 0.700415 ] [ 0.028237 0.5 0.578673 ] [ 0.931031 0 0.773181 ] [ 0.823786 0.5 0.971354 ] [ 0.869627 0 0.626143 ] [ 0.971763 0.5 0.421327 ] [ 0.771236 0.5 0.822777 ] [ 0.130373 0 0.373857 ] [ 0.068969 0 0.226819 ] [ 0.099612 0.5 0.299585 ] [ 0.228764 0.5 0.177223 ] [ 0.5 0.5 0 ] [ 0.176214 0.5 0.028646 ] [ 0.400388 0 0.700415 ] [ 0.528237 0 0.578673 ] [ 0.431031 0.5 0.773181 ] [ 0.323786 0 0.971354 ] [ 0.369627 0.5 0.626143 ] [ 0.471763 0 0.421327 ] [ 0.271236 0 0.822777 ] [ 0.630373 0.5 0.373857 ] [ 0.568969 0.5 0.226819 ] [ 0.599612 0 0.299585 ] [ 0.698254 0.5 0.09938 ] [ 0.098219 0.5 0.798346 ] [ 0.950853 0.753218 0.099549 ] [ 0.049147 0.246782 0.900451 ] [ 0.901781 0.5 0.201654 ] [ 0.049147 0.753218 0.900451 ] [ 0.801746 0 0.90062 ] [ 0.950853 0.246782 0.099549 ] [ 0.149958 0.749959 0.700447 ] [ 0.850042 0.749959 0.299553 ] [ 0.149958 0.250041 0.700447 ] [ 0.75 0.25 0.5 ] [ 0 0 0.5 ] [ 0.75 0.75 0.5 ] [ 0.850042 0.250041 0.299553 ] [ 0.702418 0.5 0.602715 ] [ 0.797582 0 0.397285 ] [ 0.198254 0 0.09938 ] [ 0.598219 0 0.798346 ] [ 0.450853 0.253218 0.099549 ] [ 0.549147 0.746782 0.900451 ] [ 0.401781 0 0.201654 ] [ 0.549147 0.253218 0.900451 ] [ 0.301746 0.5 0.90062 ] [ 0.450853 0.746782 0.099549 ] [ 0.649958 0.249959 0.700447 ] [ 0.350042 0.249959 0.299553 ] [ 0.649958 0.750041 0.700447 ] [ 0.25 0.75 0.5 ] [ 0.5 0.5 0.5 ] [ 0.25 0.25 0.5 ] [ 0.350042 0.750041 0.299553 ] [ 0.202418 0 0.602715 ] [ 0.297582 0.5 0.397285 ] [ 0.807774 0.72063 0.146678 ] [ 0.807774 0.27937 0.146678 ] [ 0.096108 0.230391 0.058162 ] [ 0.047602 0 0.142375 ] [ 0.146713 0.5 0.942313 ] [ 0.692226 0.77937 0.853322 ] [ 0.096108 0.769609 0.058162 ] [ 0.866584 0 0.058222 ] [ 0.903892 0.230391 0.941838 ] [ 0.133416 0 0.941778 ] [ 0.029968 0.5 0.147887 ] [ 0.063678 0.5 0.658901 ] [ 0.019618 0.271085 0.751326 ] [ 0.903892 0.769609 0.941838 ] [ 0.853287 0.5 0.057687 ] [ 0.952398 0 0.857625 ] [ 0.692226 0.22063 0.853322 ] [ 0.780364 0.271549 0.648797 ] [ 0.970032 0.5 0.852113 ] [ 0.066927 0 0.652801 ] [ 0.830998 0.5 0.548173 ] [ 0.019618 0.728915 0.751326 ] [ 0.733691 0 0.747527 ] [ 0.106333 0.777674 0.546143 ] [ 0.893667 0.222326 0.453857 ] [ 0.780364 0.728451 0.648797 ] [ 0.854043 0 0.543497 ] [ 0.936322 0.5 0.341099 ] [ 0.736702 0.5 0.741656 ] [ 0.893667 0.777674 0.453857 ] [ 0.669002 0 0.451827 ] [ 0.766309 0.5 0.252473 ] [ 0.933073 0 0.347199 ] [ 0.719636 0.228451 0.351203 ] [ 0.106333 0.222326 0.546143 ] [ 0.763298 0 0.258344 ] [ 0.145957 0 0.456503 ] [ 0.719636 0.771549 0.351203 ] [ 0.980382 0.728915 0.248674 ] [ 0.980382 0.271085 0.248674 ] [ 0.307774 0.22063 0.146678 ] [ 0.307774 0.77937 0.146678 ] [ 0.596108 0.730391 0.058162 ] [ 0.547602 0.5 0.142375 ] [ 0.646713 0 0.942313 ] [ 0.192226 0.27937 0.853322 ] [ 0.596108 0.269609 0.058162 ] [ 0.366584 0.5 0.058222 ] [ 0.403892 0.730391 0.941838 ] [ 0.633416 0.5 0.941778 ] [ 0.529968 0 0.147887 ] [ 0.563678 0 0.658901 ] [ 0.519618 0.771085 0.751326 ] [ 0.403892 0.269609 0.941838 ] [ 0.353287 0 0.057687 ] [ 0.452398 0.5 0.857625 ] [ 0.192226 0.72063 0.853322 ] [ 0.280364 0.771549 0.648797 ] [ 0.470032 0 0.852113 ] [ 0.566927 0.5 0.652801 ] [ 0.330998 0 0.548173 ] [ 0.519618 0.228915 0.751326 ] [ 0.233691 0.5 0.747527 ] [ 0.606333 0.277674 0.546143 ] [ 0.393667 0.722326 0.453857 ] [ 0.280364 0.228451 0.648797 ] [ 0.354043 0.5 0.543497 ] [ 0.436322 0 0.341099 ] [ 0.236702 0 0.741656 ] [ 0.393667 0.277674 0.453857 ] [ 0.169002 0.5 0.451827 ] [ 0.266309 0 0.252473 ] [ 0.433073 0.5 0.347199 ] [ 0.219636 0.728451 0.351203 ] [ 0.606333 0.722326 0.546143 ] [ 0.263298 0.5 0.258344 ] [ 0.645957 0.5 0.456503 ] [ 0.219636 0.271549 0.351203 ] [ 0.480382 0.228915 0.248674 ] [ 0.480382 0.771085 0.248674 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 10.13151531 "source-unit" "angstrom" } "b" { "source-value" 5.8474136 "source-unit" "angstrom" } "c" { "source-value" 24.03853086 "source-unit" "angstrom" } "beta" { "source-value" 97.76995706 "source-unit" "degree" } }