{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbna" } "basis-atom-coordinates" { "source-value" [ [ 0.603429 0.458848 0.150267 ] [ 0.603429 0.041152 0.849733 ] [ 0.896571 0.958848 0.349733 ] [ 0.896571 0.541152 0.650267 ] [ 0.396571 0.541152 0.849733 ] [ 0.396571 0.958848 0.150267 ] [ 0.103429 0.041152 0.650267 ] [ 0.103429 0.458848 0.349733 ] [ 0.600921 0.25 0.5 ] [ 0.899079 0.75 0 ] [ 0.399079 0.75 0.5 ] [ 0.100921 0.25 0 ] [ 0.967173 0.499803 0.202744 ] [ 0.967173 0.000197 0.797256 ] [ 0.532827 0.999803 0.297256 ] [ 0.532827 0.500197 0.702744 ] [ 0.032827 0.500197 0.797256 ] [ 0.032827 0.999803 0.202744 ] [ 0.467173 0.000197 0.702744 ] [ 0.467173 0.499803 0.297256 ] [ 0.734808 0.439036 0.408386 ] [ 0.734808 0.060964 0.591614 ] [ 0.765192 0.939036 0.091614 ] [ 0.765192 0.560964 0.908386 ] [ 0.984084 0.195765 0.16799 ] [ 0.984084 0.304235 0.83201 ] [ 0.515916 0.695765 0.33201 ] [ 0.515916 0.804235 0.66799 ] [ 0.015916 0.804235 0.83201 ] [ 0.015916 0.695765 0.16799 ] [ 0.484084 0.304235 0.66799 ] [ 0.484084 0.195765 0.33201 ] [ 0.118658 0.270869 0.310588 ] [ 0.118658 0.229131 0.689412 ] [ 0.381342 0.770869 0.189412 ] [ 0.381342 0.729131 0.810588 ] [ 0.881342 0.729131 0.689412 ] [ 0.881342 0.770869 0.310588 ] [ 0.618658 0.229131 0.810588 ] [ 0.618658 0.270869 0.189412 ] [ 0.255901 0.398455 0.491576 ] [ 0.255901 0.101545 0.508424 ] [ 0.244099 0.898455 0.008424 ] [ 0.244099 0.601545 0.991576 ] [ 0.744099 0.601545 0.508424 ] [ 0.744099 0.898455 0.491576 ] [ 0.755901 0.101545 0.991576 ] [ 0.755901 0.398455 0.008424 ] [ 0.437951 0.144208 0.08688 ] [ 0.437951 0.355792 0.91312 ] [ 0.062049 0.644208 0.41312 ] [ 0.062049 0.855792 0.58688 ] [ 0.562049 0.855792 0.91312 ] [ 0.562049 0.644208 0.08688 ] [ 0.937951 0.355792 0.58688 ] [ 0.937951 0.144208 0.41312 ] [ 0.234808 0.439036 0.091614 ] [ 0.234808 0.060964 0.908386 ] [ 0.265192 0.939036 0.408386 ] [ 0.265192 0.560964 0.591614 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Mo" "Mo" "Mo" "Mo" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.6866725 "source-unit" "angstrom" } "b" { "source-value" 11.13436134 "source-unit" "angstrom" } "c" { "source-value" 13.76985573 "source-unit" "angstrom" } }