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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_644849_bgbmin.cif
# energy = 0.417017
#FD = 20.74 T-atoms/1000 Angstroms^3

_cell_length_a           6.0903
_cell_length_b           6.0903
_cell_length_c           26.0016
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24955 0.50001 0.09916
O O_11_1 0.00000 0.50000 0.10419
O O_11_2 0.30002 0.25000 0.12500
O O_11_3 0.30003 0.75000 0.12500
O O_12_1 0.28835 0.50000 0.03755
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.417017

_iza_sc_FrameworkDensity = 20.737024

_iza_sc_avgTD10 = 1085.800

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666 
1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648

loop_
_iza_sc_VertexSymbols
4.6.4.6.7.7_{2}
6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 11 6.090346174 26.001571994 0.249550403 0.500007252 0.099162721 0.104189349 0.300022265 0.300026540 0.288349459 0.500001362 0.037545459 0.417017169
# Graph Descriptor
# 98
# 2
# 0 13 
# 4
# 0 4 0
# 0 13 0
# 0 14 0
# 0 0 1

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98_2_644849 Dupes Run TOTOPOL

CIF file