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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_644641_bgbmin.cif
# energy = 0.681785
#FD = 27.73 T-atoms/1000 Angstroms^3

_cell_length_a           6.0318
_cell_length_b           6.0318
_cell_length_c           19.8252
_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 0.25748 0.00509 0.12018
O O_11_1 0.00000 1.00000 0.08719
O O_11_2 0.50000 1.00000 0.07832
O O_11_3 0.25481 0.25000 0.12500
O O_12_1 0.28456 0.52539 0.04866
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.681785

_iza_sc_FrameworkDensity = 27.728274

_iza_sc_avgTD10 = 1089.800

loop_
_iza_sc_CoordinationSequence
1 4 10 21 42 66 98 138 185 232 292 348 424 491 579 663 
1 4 8 24 40 62 102 148 180 238 286 360 426 490 594 648

loop_
_iza_sc_VertexSymbols
3.6.6.8.6.8
3.3.8_{2}.8_{2}.0.0

#MMJT_TO_anneal_parms 11 6.031772960 19.825182125 0.257484571 0.005087726 0.120177106 0.087190354 0.078321794 0.254807851 0.284558433 0.525389755 0.048664191 0.681784963
# Graph Descriptor
# 98
# 2
# 0 13 
# 4
# 0 3 0
# 0 6 0
# 0 13 0
# 0 12 1

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98_2_644641 Dupes Run TOTOPOL

CIF file