{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmn2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.238536 0.277186 0.430267 ] [ 0.738536 0.722814 0.930267 ] [ 0.261464 0.722814 0.930267 ] [ 0.761464 0.277186 0.430267 ] [ 0 0.93358 0.580076 ] [ 0.5 0.502466 0.658559 ] [ 0 0.497534 0.158559 ] [ 0.5 0.06642 0.080076 ] [ 0 0.077601 0.003216 ] [ 0.5 0.922399 0.503216 ] [ 0.5 0.556509 0.19308 ] [ 0 0.443491 0.69308 ] [ 0 0.251349 0.281766 ] [ 0.72457 0.554046 0.494991 ] [ 0.22457 0.445954 0.994991 ] [ 0.27543 0.554046 0.494991 ] [ 0.272931 0.893358 0.138992 ] [ 0.727069 0.893358 0.138992 ] [ 0.772931 0.106642 0.638992 ] [ 0.77543 0.445954 0.994991 ] [ 0.5 0.748651 0.781766 ] [ 0 0.779863 0.799959 ] [ 0.5 0.220137 0.299959 ] [ 0.227069 0.106642 0.638992 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "Pb" "Pb" "Pb" "Pb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.70415663017 "source-unit" "angstrom" } "b" { "source-value" 8.16913363004 "source-unit" "angstrom" } "c" { "source-value" 8.90744022021 "source-unit" "angstrom" } }