data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:15 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.5800 _cell_length_b 3.5800 _cell_length_c 3.5800 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 0.500000 0.500000 0.500000 C 2 0.000000 0.000000 0.500000 C 3 0.000000 0.500000 0.000000 C 4 0.500000 0.000000 0.000000 C 5 -0.250000 -0.250000 -0.250000 C 6 0.250000 0.250000 -0.250000 C 7 0.250000 -0.250000 0.250000 C 8 -0.250000 0.250000 0.250000 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:17 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6201 _cell_length_b 3.6201 _cell_length_c 3.6201 _cell_angle_alpha 89.9995 _cell_angle_beta 90.0003 _cell_angle_gamma 89.9998 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499993 -0.499964 0.499974 C 2 -0.000007 -0.000033 -0.499967 C 3 -0.000003 0.499987 -0.000001 C 4 0.499982 -0.000002 -0.000004 C 5 -0.250004 -0.249998 -0.249972 C 6 0.250025 0.250028 -0.250029 C 7 0.249991 -0.249983 0.249983 C 8 -0.249991 0.249966 0.250017 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:19 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6890 _cell_length_b 3.6889 _cell_length_c 3.6889 _cell_angle_alpha 89.9985 _cell_angle_beta 90.0008 _cell_angle_gamma 89.9995 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499981 -0.499903 0.499930 C 2 -0.000019 -0.000091 -0.499912 C 3 -0.000008 0.499963 -0.000003 C 4 0.499951 -0.000004 -0.000010 C 5 -0.250011 -0.249995 -0.249925 C 6 0.250068 0.250076 -0.250080 C 7 0.249976 -0.249954 0.249953 C 8 -0.249976 0.249907 0.250046 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:20 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6570 _cell_length_b 3.6570 _cell_length_c 3.6570 _cell_angle_alpha 89.9995 _cell_angle_beta 90.0006 _cell_angle_gamma 89.9997 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499977 -0.499967 0.499970 C 2 0.000010 -0.000012 -0.499971 C 3 0.000010 0.499980 0.000002 C 4 0.499997 0.000020 -0.000004 C 5 -0.250017 -0.250013 -0.249971 C 6 0.250008 0.250023 -0.250028 C 7 0.249973 -0.249996 0.249984 C 8 -0.250004 0.249965 0.250018 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:22 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6751 _cell_length_b 3.6751 _cell_length_c 3.6751 _cell_angle_alpha 89.9990 _cell_angle_beta 90.0007 _cell_angle_gamma 89.9996 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499979 -0.499931 0.499947 C 2 -0.000006 -0.000057 -0.499937 C 3 0.000000 0.499971 -0.000001 C 4 0.499971 0.000006 -0.000008 C 5 -0.250014 -0.250003 -0.249945 C 6 0.250042 0.250053 -0.250057 C 7 0.249975 -0.249972 0.249967 C 8 -0.249988 0.249932 0.250034 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:24 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6637 _cell_length_b 3.6637 _cell_length_c 3.6637 _cell_angle_alpha 89.9992 _cell_angle_beta 90.0004 _cell_angle_gamma 89.9997 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499987 -0.499952 0.499952 C 2 -0.000010 -0.000044 -0.499946 C 3 -0.000009 0.499961 0.000004 C 4 0.499966 0.000011 -0.000006 C 5 -0.250004 -0.250004 -0.249953 C 6 0.250042 0.250051 -0.250050 C 7 0.249983 -0.249976 0.249972 C 8 -0.249980 0.249952 0.250027 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:25 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6700 _cell_length_b 3.6700 _cell_length_c 3.6700 _cell_angle_alpha 89.9991 _cell_angle_beta 90.0006 _cell_angle_gamma 89.9996 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499983 -0.499940 0.499950 C 2 -0.000008 -0.000051 -0.499941 C 3 -0.000004 0.499966 0.000001 C 4 0.499969 0.000009 -0.000007 C 5 -0.250010 -0.250003 -0.249948 C 6 0.250042 0.250052 -0.250054 C 7 0.249978 -0.249974 0.249969 C 8 -0.249985 0.249941 0.250031 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:27 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6543 _cell_length_b 3.6543 _cell_length_c 3.6543 _cell_angle_alpha 90.0002 _cell_angle_beta 90.0004 _cell_angle_gamma 89.9999 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499952 -0.499935 0.499943 C 2 0.000023 -0.000026 -0.499944 C 3 0.000015 0.499967 0.000006 C 4 0.499990 0.000037 -0.000011 C 5 -0.250036 -0.250025 -0.249946 C 6 0.250015 0.250035 -0.250051 C 7 0.249949 -0.249992 0.249974 C 8 -0.250004 0.249939 0.250029 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:28 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6641 _cell_length_b 3.6641 _cell_length_c 3.6641 _cell_angle_alpha 89.9995 _cell_angle_beta 90.0005 _cell_angle_gamma 89.9997 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499971 -0.499938 0.499947 C 2 0.000004 -0.000042 -0.499942 C 3 0.000003 0.499967 0.000003 C 4 0.499977 0.000019 -0.000008 C 5 -0.250020 -0.250011 -0.249947 C 6 0.250032 0.250046 -0.250053 C 7 0.249967 -0.249981 0.249971 C 8 -0.249992 0.249940 0.250030 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:30 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6545 _cell_length_b 3.6545 _cell_length_c 3.6545 _cell_angle_alpha 89.9995 _cell_angle_beta 89.9999 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 0.500000 -0.499975 0.499954 C 2 -0.000022 -0.000039 -0.499950 C 3 -0.000027 0.499944 0.000009 C 4 0.499951 0.000014 -0.000004 C 5 -0.249989 -0.250000 -0.249958 C 6 0.250052 0.250056 -0.250047 C 7 0.249996 -0.249973 0.249974 C 8 -0.249962 0.249973 0.250021 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:31 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6624 _cell_length_b 3.6623 _cell_length_c 3.6623 _cell_angle_alpha 89.9995 _cell_angle_beta 90.0004 _cell_angle_gamma 89.9998 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499977 -0.499945 0.499948 C 2 -0.000001 -0.000041 -0.499944 C 3 -0.000003 0.499962 0.000004 C 4 0.499972 0.000018 -0.000008 C 5 -0.250014 -0.250009 -0.249949 C 6 0.250035 0.250047 -0.250052 C 7 0.249973 -0.249979 0.249972 C 8 -0.249986 0.249947 0.250028 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:33 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6573 _cell_length_b 3.6573 _cell_length_c 3.6573 _cell_angle_alpha 90.0002 _cell_angle_beta 90.0005 _cell_angle_gamma 89.9998 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499958 -0.499948 0.499956 C 2 0.000023 -0.000016 -0.499958 C 3 0.000019 0.499980 0.000002 C 4 0.500000 0.000032 -0.000008 C 5 -0.250034 -0.250022 -0.249958 C 6 0.250004 0.250024 -0.250038 C 7 0.249955 -0.249999 0.249981 C 8 -0.250010 0.249948 0.250023 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:34 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6544 _cell_length_b 3.6544 _cell_length_c 3.6544 _cell_angle_alpha 90.0007 _cell_angle_beta 90.0006 _cell_angle_gamma 89.9999 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499947 -0.499949 0.499960 C 2 0.000037 -0.000001 -0.499966 C 3 0.000032 0.499989 0.000002 C 4 -0.499984 0.000040 -0.000008 C 5 -0.250046 -0.250030 -0.249963 C 6 0.249987 0.250011 -0.250031 C 7 0.249944 -0.250010 0.249986 C 8 -0.250024 0.249949 0.250020 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:35 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6543 _cell_length_b 3.6543 _cell_length_c 3.6543 _cell_angle_alpha 89.9992 _cell_angle_beta 89.9996 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 0.499981 -0.499990 0.499965 C 2 -0.000036 -0.000042 -0.499959 C 3 -0.000041 0.499945 0.000009 C 4 0.499943 0.000000 -0.000002 C 5 -0.249972 -0.249989 -0.249968 C 6 0.250060 0.250054 -0.250039 C 7 0.250016 -0.249968 0.249978 C 8 -0.249951 0.249990 0.250015 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:36 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6543 _cell_length_b 3.6543 _cell_length_c 3.6543 _cell_angle_alpha 89.9992 _cell_angle_beta 89.9996 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 0.499981 -0.499990 0.499965 C 2 -0.000036 -0.000042 -0.499959 C 3 -0.000041 0.499945 0.000009 C 4 0.499943 0.000000 -0.000002 C 5 -0.249972 -0.249989 -0.249968 C 6 0.250060 0.250054 -0.250039 C 7 0.250016 -0.249968 0.249978 C 8 -0.249951 0.249990 0.250015 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:37 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6544 _cell_length_b 3.6544 _cell_length_c 3.6544 _cell_angle_alpha 89.9998 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499980 -0.499968 0.499963 C 2 0.000003 -0.000020 -0.499963 C 3 -0.000002 0.499968 0.000005 C 4 0.499982 0.000021 -0.000005 C 5 -0.250011 -0.250011 -0.249965 C 6 0.250021 0.250031 -0.250035 C 7 0.249978 -0.249990 0.249982 C 8 -0.249990 0.249968 0.250018 data_nwchem_pspw _audit_creation_date Fri Aug 27 10:15:38 2010 _audit_creation_method generated by PSPW module of NWChem _cell_length_a 3.6544 _cell_length_b 3.6544 _cell_length_c 3.6544 _cell_angle_alpha 89.9998 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M P1 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 1 -0.499980 -0.499968 0.499963 C 2 0.000003 -0.000020 -0.499963 C 3 -0.000002 0.499968 0.000005 C 4 0.499982 0.000021 -0.000005 C 5 -0.250011 -0.250011 -0.249965 C 6 0.250021 0.250031 -0.250035 C 7 0.249978 -0.249990 0.249982 C 8 -0.249990 0.249968 0.250018