{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3cm" } "basis-atom-coordinates" { "source-value" [ [ 0.838937 0.194667 0.055308 ] [ 0.161063 0.805333 0.555308 ] [ 0.129148 0.640748 0.930155 ] [ 0.805333 0.161063 0.555308 ] [ 0.870852 0.359252 0.430155 ] [ 0.838937 0.64427 0.555308 ] [ 0.35573 0.161063 0.055308 ] [ 0.194667 0.35573 0.555308 ] [ 0.459412 0 0.769251 ] [ 0.805333 0.64427 0.055308 ] [ 0.511599 0.870852 0.930155 ] [ 0.808673 0.666218 0.836104 ] [ 0.359252 0.488401 0.930155 ] [ 0.142455 0.333782 0.836104 ] [ 0.488401 0.359252 0.930155 ] [ 0.540588 0 0.269251 ] [ 0 0.186968 0.458226 ] [ 0.359252 0.870852 0.430155 ] [ 0.857545 0.666218 0.336104 ] [ 0.186968 0.186968 0.958226 ] [ 0.35573 0.194667 0.555308 ] [ 0.333782 0.191327 0.336104 ] [ 0 0.459412 0.769251 ] [ 0.64427 0.838937 0.555308 ] [ 0.640748 0.511599 0.430155 ] [ 0.333782 0.142455 0.836104 ] [ 0.870852 0.511599 0.930155 ] [ 0.640748 0.129148 0.930155 ] [ 0.808673 0.142455 0.336104 ] [ 0.857545 0.191327 0.836104 ] [ 0.191327 0.333782 0.336104 ] [ 0.511599 0.640748 0.430155 ] [ 0.64427 0.805333 0.055308 ] [ 0.813032 0 0.958226 ] [ 0.459412 0.459412 0.269251 ] [ 0 0.540588 0.269251 ] [ 0.186968 0 0.458226 ] [ 0 0.813032 0.958226 ] [ 0.142455 0.808673 0.336104 ] [ 0.488401 0.129148 0.430155 ] [ 0.129148 0.488401 0.430155 ] [ 0.540588 0.540588 0.769251 ] [ 0.194667 0.838937 0.055308 ] [ 0.666218 0.857545 0.336104 ] [ 0.191327 0.857545 0.836104 ] [ 0.813032 0.813032 0.458226 ] [ 0.161063 0.35573 0.055308 ] [ 0.666218 0.808673 0.836104 ] [ 0.666667 0.333333 0.673138 ] [ 0.666667 0.333333 0.173138 ] [ 0.333333 0.666667 0.173138 ] [ 0 0 0.700486 ] [ 0.333333 0.666667 0.673138 ] [ 0 0 0.200486 ] [ 0.651638 0 0.078678 ] [ 0 0.639974 0.444993 ] [ 0.348362 0.348362 0.078678 ] [ 0 0.182523 0.246696 ] [ 0 0.348362 0.578678 ] [ 0.817477 0.817477 0.246696 ] [ 0.333333 0.666667 0.971445 ] [ 0.651638 0.651638 0.578678 ] [ 0.843691 0.518562 0.723399 ] [ 0.182523 0 0.246696 ] [ 0.666667 0.333333 0.471445 ] [ 0.325129 0.481438 0.723399 ] [ 0.817477 0 0.746696 ] [ 0 0.651638 0.078678 ] [ 0.674871 0.518562 0.223399 ] [ 0 0 0.499226 ] [ 0.843691 0.325129 0.223399 ] [ 0.348362 0 0.578678 ] [ 0.333333 0.666667 0.471445 ] [ 0.182523 0.182523 0.746696 ] [ 0.518562 0.843691 0.723399 ] [ 0.325129 0.843691 0.223399 ] [ 0.156309 0.481438 0.223399 ] [ 0.156309 0.674871 0.723399 ] [ 0.666667 0.333333 0.971445 ] [ 0 0.817477 0.746696 ] [ 0 0.360026 0.944993 ] [ 0.360026 0 0.944993 ] [ 0.639974 0 0.444993 ] [ 0.518562 0.674871 0.223399 ] [ 0.639974 0.639974 0.944993 ] [ 0.360026 0.360026 0.444993 ] [ 0.674871 0.156309 0.723399 ] [ 0.481438 0.325129 0.723399 ] [ 0 0 0.999226 ] [ 0.481438 0.156309 0.223399 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.7212230571 "source-unit" "angstrom" } "c" { "source-value" 11.785479 "source-unit" "angstrom" } }