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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_1131_bgbmin.cif
# energy = 0.019077
#FD = 24.11 T-atoms/1000 Angstroms^3

_cell_length_a           11.0320
_cell_length_b           11.0320
_cell_length_c           4.7214
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43244 0.13240 0.65004
O O_11_1 0.29893 0.00000 0.50000
O O_11_2 0.54201 0.08402 0.75000
O O_11_3 0.50908 0.25454 0.41667
O O_11_4 0.38332 0.19166 0.91667

_iza_sc_Energy_eV_TO2 = 0.019077

_iza_sc_FrameworkDensity = 24.114253

_iza_sc_avgTD10 = 1044.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 64 96 134 176 221 272 330 392 458 530 614

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 9 11.032009955 4.721364244 0.432435676 0.132404325 0.650040687 0.298931234 0.084017062 0.254538326 0.191659097 0.019076708
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 22 0
# 0 33 0
# 0 34 0
# 0 35 0

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179a_1_1131 Dupes Run TOTOPOL

CIF file