{ "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" [ [ 0.082899 0.831787 0.951333 ] [ 0.082899 0.168213 0.451333 ] [ 0.917101 0.831787 0.548667 ] [ 0.917101 0.168213 0.048667 ] [ 0 0.445152 0.75 ] [ 0 0.554848 0.25 ] [ 0.582899 0.331787 0.951333 ] [ 0.582899 0.668213 0.451333 ] [ 0.417101 0.331787 0.548667 ] [ 0.417101 0.668213 0.048667 ] [ 0.5 0.945152 0.75 ] [ 0.5 0.054848 0.25 ] [ 0.157241 0.522289 0.756665 ] [ 0.157241 0.477711 0.256665 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0 ] [ 0.842759 0.522289 0.743335 ] [ 0.842759 0.477711 0.243335 ] [ 0.657241 0.022289 0.756665 ] [ 0.657241 0.977711 0.256665 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0 ] [ 0.342759 0.022289 0.743335 ] [ 0.342759 0.977711 0.243335 ] [ 0.919726 0.66858 0.998671 ] [ 0.919726 0.33142 0.498671 ] [ 0.802673 0.977562 0.251014 ] [ 0.802673 0.022438 0.751014 ] [ 0.197327 0.977562 0.248986 ] [ 0.197327 0.022438 0.748986 ] [ 0.080274 0.33142 0.001329 ] [ 0.080274 0.66858 0.501329 ] [ 0.419726 0.16858 0.998671 ] [ 0.419726 0.83142 0.498671 ] [ 0.302673 0.477562 0.251014 ] [ 0.302673 0.522438 0.751014 ] [ 0.697327 0.477562 0.248986 ] [ 0.697327 0.522438 0.748986 ] [ 0.580274 0.83142 0.001329 ] [ 0.580274 0.16858 0.501329 ] [ 0.14499 0.182175 0.996249 ] [ 0.987885 0.209305 0.531695 ] [ 0.925112 0.434165 0.363427 ] [ 0.925112 0.565835 0.863427 ] [ 0.911846 0.490995 0.100504 ] [ 0.911846 0.509005 0.600504 ] [ 0.012115 0.209305 0.968305 ] [ 0.012115 0.790695 0.468305 ] [ 0.074888 0.565835 0.636573 ] [ 0.074888 0.434165 0.136573 ] [ 0.088154 0.509005 0.899496 ] [ 0.088154 0.490995 0.399496 ] [ 0.987885 0.790695 0.031695 ] [ 0.14499 0.817825 0.496249 ] [ 0.150392 0.841392 0.791154 ] [ 0.151787 0.20917 0.714817 ] [ 0.150392 0.158608 0.291154 ] [ 0.151787 0.79083 0.214817 ] [ 0.246065 0.476493 0.862467 ] [ 0.241516 0.557214 0.64391 ] [ 0.85501 0.817825 0.003751 ] [ 0.241516 0.442786 0.14391 ] [ 0.758484 0.557214 0.85609 ] [ 0.753935 0.476493 0.637533 ] [ 0.758484 0.442786 0.35609 ] [ 0.753935 0.523507 0.137533 ] [ 0.848213 0.20917 0.785183 ] [ 0.849608 0.841392 0.708846 ] [ 0.848213 0.79083 0.285183 ] [ 0.849608 0.158608 0.208846 ] [ 0.85501 0.182175 0.503751 ] [ 0.246065 0.523507 0.362467 ] [ 0.64499 0.682175 0.996249 ] [ 0.487885 0.709305 0.531695 ] [ 0.425112 0.934165 0.363427 ] [ 0.425112 0.065835 0.863427 ] [ 0.411846 0.990995 0.100504 ] [ 0.411846 0.009005 0.600504 ] [ 0.512115 0.709305 0.968305 ] [ 0.512115 0.290695 0.468305 ] [ 0.574888 0.065835 0.636573 ] [ 0.574888 0.934165 0.136573 ] [ 0.588154 0.009005 0.899496 ] [ 0.588154 0.990995 0.399496 ] [ 0.487885 0.290695 0.031695 ] [ 0.64499 0.317825 0.496249 ] [ 0.650392 0.341392 0.791154 ] [ 0.651787 0.70917 0.714817 ] [ 0.650392 0.658608 0.291154 ] [ 0.651787 0.29083 0.214817 ] [ 0.746065 0.976493 0.862467 ] [ 0.741516 0.057214 0.64391 ] [ 0.35501 0.317825 0.003751 ] [ 0.741516 0.942786 0.14391 ] [ 0.258484 0.057214 0.85609 ] [ 0.253935 0.976493 0.637533 ] [ 0.258484 0.942786 0.35609 ] [ 0.253935 0.023507 0.137533 ] [ 0.348213 0.70917 0.785183 ] [ 0.349608 0.341392 0.708846 ] [ 0.348213 0.29083 0.285183 ] [ 0.349608 0.658608 0.208846 ] [ 0.35501 0.682175 0.503751 ] [ 0.746065 0.023507 0.362467 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "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" "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" 18.5664250784 "source-unit" "angstrom" } "b" { "source-value" 6.49587769104 "source-unit" "angstrom" } "c" { "source-value" 10.3801011256 "source-unit" "angstrom" } "beta" { "source-value" 90.1925320738 "source-unit" "degree" } }