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
