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CIF file

# This CIF file was created by TO_anneal version 1.007

data_93_1_89_bgbmin.cif
# energy = 1.531092
#FD = 27.88 T-atoms/1000 Angstroms^3

_cell_length_a           5.0582
_cell_length_b           5.0582
_cell_length_c           11.2133
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27109 0.32073 0.11291
O O_11_1 0.00000 0.50000 0.10356
O O_11_2 0.50000 0.50000 0.14451
O O_11_3 0.50000 0.23814 0.00000
O O_11_4 0.20940 0.20940 0.25000

_iza_sc_Energy_eV_TO2 = 1.531092

_iza_sc_FrameworkDensity = 27.884601

_iza_sc_avgTD10 = 1204.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 74 111 154 205 260 323 391 468 549 638 735

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6_{2}.8

#MMJT_TO_anneal_parms 9 5.058209571 11.213260509 0.271088766 0.320733064 0.112911584 0.103563596 0.144509752 0.238141052 0.209400588 1.531091720
# Graph Descriptor
# 93
# 1
# 0 
# 4
# 0 4 0
# 0 7 0
# 0 12 0
# 0 18 0

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93_1_89 Dupes Run TOTOPOL

CIF file