{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fd3" } "basis-atom-coordinates" { "source-value" [ [ 0.551352 0.75 0.75 ] [ 0 0 0.301352 ] [ 0.75 0.948648 0.75 ] [ 0.75 0.051352 0.25 ] [ 0 0 0.698648 ] [ 0.801352 0 0.5 ] [ 0.75 0.75 0.551352 ] [ 0.948648 0.75 0.75 ] [ 0 0.801352 0.5 ] [ 0 0.698648 0 ] [ 0.75 0.75 0.948648 ] [ 0.198648 0 0.5 ] [ 0.551352 0.25 0.25 ] [ 0 0.5 0.801352 ] [ 0.75 0.448648 0.25 ] [ 0.75 0.551352 0.75 ] [ 0 0.5 0.198648 ] [ 0.801352 0.5 0 ] [ 0.75 0.25 0.051352 ] [ 0.948648 0.25 0.25 ] [ 0 0.301352 0 ] [ 0 0.198648 0.5 ] [ 0.75 0.25 0.448648 ] [ 0.198648 0.5 0 ] [ 0.051352 0.75 0.25 ] [ 0.5 0 0.801352 ] [ 0.25 0.948648 0.25 ] [ 0.25 0.051352 0.75 ] [ 0.5 0 0.198648 ] [ 0.301352 0 0 ] [ 0.25 0.75 0.051352 ] [ 0.448648 0.75 0.25 ] [ 0.5 0.801352 0 ] [ 0.5 0.698648 0.5 ] [ 0.25 0.75 0.448648 ] [ 0.698648 0 0 ] [ 0.051352 0.25 0.75 ] [ 0.5 0.5 0.301352 ] [ 0.25 0.448648 0.75 ] [ 0.25 0.551352 0.25 ] [ 0.5 0.5 0.698648 ] [ 0.301352 0.5 0.5 ] [ 0.25 0.25 0.551352 ] [ 0.448648 0.25 0.75 ] [ 0.5 0.301352 0.5 ] [ 0.5 0.198648 0 ] [ 0.25 0.25 0.948648 ] [ 0.698648 0.5 0.5 ] [ 0.625 0.875 0.375 ] [ 0.375 0.625 0.875 ] [ 0.375 0.875 0.625 ] [ 0.625 0.125 0.625 ] [ 0.625 0.375 0.875 ] [ 0.375 0.125 0.375 ] [ 0.375 0.375 0.125 ] [ 0.625 0.625 0.125 ] [ 0.125 0.875 0.875 ] [ 0.875 0.625 0.375 ] [ 0.875 0.875 0.125 ] [ 0.125 0.125 0.125 ] [ 0.125 0.375 0.375 ] [ 0.875 0.125 0.875 ] [ 0.875 0.375 0.625 ] [ 0.125 0.625 0.625 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0.75 0.25 0.25 ] [ 0 0.5 0 ] [ 0.25 0.75 0.25 ] [ 0.5 0 0 ] [ 0.25 0.25 0.75 ] [ 0.5 0.5 0.5 ] [ 0.848334 0.651666 0.151666 ] [ 0.151666 0.848334 0.651666 ] [ 0.848334 0.848334 0.348334 ] [ 0.151666 0.651666 0.848334 ] [ 0.598334 0.098334 0.401666 ] [ 0.901666 0.901666 0.901666 ] [ 0.598334 0.901666 0.598334 ] [ 0.901666 0.098334 0.098334 ] [ 0.848334 0.151666 0.651666 ] [ 0.151666 0.348334 0.151666 ] [ 0.848334 0.348334 0.848334 ] [ 0.151666 0.151666 0.348334 ] [ 0.598334 0.598334 0.901666 ] [ 0.901666 0.401666 0.401666 ] [ 0.598334 0.401666 0.098334 ] [ 0.901666 0.598334 0.598334 ] [ 0.348334 0.651666 0.651666 ] [ 0.651666 0.848334 0.151666 ] [ 0.348334 0.848334 0.848334 ] [ 0.651666 0.651666 0.348334 ] [ 0.098334 0.098334 0.901666 ] [ 0.401666 0.901666 0.401666 ] [ 0.098334 0.901666 0.098334 ] [ 0.401666 0.098334 0.598334 ] [ 0.348334 0.151666 0.151666 ] [ 0.651666 0.348334 0.651666 ] [ 0.348334 0.348334 0.348334 ] [ 0.651666 0.151666 0.848334 ] [ 0.098334 0.598334 0.401666 ] [ 0.401666 0.401666 0.901666 ] [ 0.098334 0.401666 0.598334 ] [ 0.401666 0.598334 0.098334 ] [ 0.603018 0.971727 0.664409 ] [ 0.896982 0.028273 0.164409 ] [ 0.914409 0.646982 0.221727 ] [ 0.914409 0.853018 0.278273 ] [ 0.778273 0.085591 0.646982 ] [ 0.816719 0.816719 0.683281 ] [ 0.221727 0.914409 0.646982 ] [ 0.816719 0.683281 0.816719 ] [ 0.683281 0.683281 0.683281 ] [ 0.853018 0.778273 0.414409 ] [ 0.778273 0.914409 0.353018 ] [ 0.683281 0.816719 0.816719 ] [ 0.221727 0.085591 0.353018 ] [ 0.085591 0.853018 0.721727 ] [ 0.085591 0.646982 0.778273 ] [ 0.603018 0.028273 0.335591 ] [ 0.146982 0.721727 0.914409 ] [ 0.664409 0.103018 0.471727 ] [ 0.664409 0.896982 0.528273 ] [ 0.528273 0.664409 0.896982 ] [ 0.066719 0.933281 0.433281 ] [ 0.971727 0.835591 0.896982 ] [ 0.896982 0.971727 0.835591 ] [ 0.933281 0.066719 0.433281 ] [ 0.066719 0.066719 0.566719 ] [ 0.528273 0.835591 0.603018 ] [ 0.933281 0.933281 0.566719 ] [ 0.971727 0.664409 0.603018 ] [ 0.835591 0.896982 0.971727 ] [ 0.835591 0.103018 0.028273 ] [ 0.853018 0.721727 0.085591 ] [ 0.146982 0.778273 0.585591 ] [ 0.603018 0.471727 0.164409 ] [ 0.896982 0.528273 0.664409 ] [ 0.914409 0.146982 0.721727 ] [ 0.914409 0.353018 0.778273 ] [ 0.778273 0.585591 0.146982 ] [ 0.816719 0.316719 0.183281 ] [ 0.221727 0.414409 0.146982 ] [ 0.816719 0.183281 0.316719 ] [ 0.683281 0.183281 0.183281 ] [ 0.853018 0.278273 0.914409 ] [ 0.778273 0.414409 0.853018 ] [ 0.683281 0.316719 0.316719 ] [ 0.221727 0.585591 0.853018 ] [ 0.085591 0.353018 0.221727 ] [ 0.085591 0.146982 0.278273 ] [ 0.603018 0.528273 0.835591 ] [ 0.146982 0.221727 0.414409 ] [ 0.664409 0.603018 0.971727 ] [ 0.664409 0.396982 0.028273 ] [ 0.528273 0.164409 0.396982 ] [ 0.066719 0.433281 0.933281 ] [ 0.971727 0.335591 0.396982 ] [ 0.896982 0.471727 0.335591 ] [ 0.933281 0.566719 0.933281 ] [ 0.066719 0.566719 0.066719 ] [ 0.528273 0.335591 0.103018 ] [ 0.933281 0.433281 0.066719 ] [ 0.971727 0.164409 0.103018 ] [ 0.835591 0.396982 0.471727 ] [ 0.835591 0.603018 0.528273 ] [ 0.853018 0.221727 0.585591 ] [ 0.146982 0.278273 0.085591 ] [ 0.103018 0.971727 0.164409 ] [ 0.396982 0.028273 0.664409 ] [ 0.414409 0.646982 0.721727 ] [ 0.414409 0.853018 0.778273 ] [ 0.278273 0.085591 0.146982 ] [ 0.316719 0.816719 0.183281 ] [ 0.721727 0.914409 0.146982 ] [ 0.316719 0.683281 0.316719 ] [ 0.183281 0.683281 0.183281 ] [ 0.353018 0.778273 0.914409 ] [ 0.278273 0.914409 0.853018 ] [ 0.183281 0.816719 0.316719 ] [ 0.721727 0.085591 0.853018 ] [ 0.585591 0.853018 0.221727 ] [ 0.585591 0.646982 0.278273 ] [ 0.103018 0.028273 0.835591 ] [ 0.646982 0.721727 0.414409 ] [ 0.164409 0.103018 0.971727 ] [ 0.164409 0.896982 0.028273 ] [ 0.028273 0.664409 0.396982 ] [ 0.566719 0.933281 0.933281 ] [ 0.471727 0.835591 0.396982 ] [ 0.396982 0.971727 0.335591 ] [ 0.433281 0.066719 0.933281 ] [ 0.566719 0.066719 0.066719 ] [ 0.028273 0.835591 0.103018 ] [ 0.433281 0.933281 0.066719 ] [ 0.471727 0.664409 0.103018 ] [ 0.335591 0.896982 0.471727 ] [ 0.335591 0.103018 0.528273 ] [ 0.353018 0.721727 0.585591 ] [ 0.646982 0.778273 0.085591 ] [ 0.103018 0.471727 0.664409 ] [ 0.396982 0.528273 0.164409 ] [ 0.414409 0.146982 0.221727 ] [ 0.414409 0.353018 0.278273 ] [ 0.278273 0.585591 0.646982 ] [ 0.316719 0.316719 0.683281 ] [ 0.721727 0.414409 0.646982 ] [ 0.316719 0.183281 0.816719 ] [ 0.183281 0.183281 0.683281 ] [ 0.353018 0.278273 0.414409 ] [ 0.278273 0.414409 0.353018 ] [ 0.183281 0.316719 0.816719 ] [ 0.721727 0.585591 0.353018 ] [ 0.585591 0.353018 0.721727 ] [ 0.585591 0.146982 0.778273 ] [ 0.103018 0.528273 0.335591 ] [ 0.646982 0.221727 0.914409 ] [ 0.164409 0.603018 0.471727 ] [ 0.164409 0.396982 0.528273 ] [ 0.028273 0.164409 0.896982 ] [ 0.566719 0.433281 0.433281 ] [ 0.471727 0.335591 0.896982 ] [ 0.396982 0.471727 0.835591 ] [ 0.433281 0.566719 0.433281 ] [ 0.566719 0.566719 0.566719 ] [ 0.028273 0.335591 0.603018 ] [ 0.433281 0.433281 0.566719 ] [ 0.471727 0.164409 0.603018 ] [ 0.335591 0.396982 0.971727 ] [ 0.335591 0.603018 0.028273 ] [ 0.353018 0.221727 0.085591 ] [ 0.646982 0.278273 0.585591 ] ] } "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" "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" "P" "P" "P" "P" "P" "P" "P" "P" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" "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" 13.45713533 "source-unit" "angstrom" } }