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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_54355_bgbmin.cif
# energy = 0.857700
#FD = 24.21 T-atoms/1000 Angstroms^3

_cell_length_a           5.9339
_cell_length_b           5.9339
_cell_length_c           11.7318
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25786 0.24541 0.30049
O O_11_1 0.00000 0.30034 0.25000
O O_11_2 0.50000 0.30202 0.25000
O O_11_3 0.27535 0.00000 0.25000
O O_12_1 0.32580 0.33269 0.43199
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.857700

_iza_sc_FrameworkDensity = 24.207702

_iza_sc_avgTD10 = 1288.600

loop_
_iza_sc_CoordinationSequence
1 4 10 25 50 78 118 164 211 281 344 408 511 586 665 804 
1 4 12 26 48 84 114 164 228 266 352 440 470 600 716 738

loop_
_iza_sc_VertexSymbols
4.6.4.8_{4}.8_{2}.8_{4}
6.6.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 11 5.933902183 11.731827707 0.257861421 0.245407450 0.300493458 0.300338703 0.302019479 0.275345539 0.325800784 0.332687158 0.431986076 0.857699659
# Graph Descriptor
# 112
# 2
# 0 8 
# 4
# 0 13 0
# 0 14 0
# 0 15 0
# 0 0 1

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112_2_54355 Dupes Run TOTOPOL

CIF file