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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_9622_bgbmin.cif
# energy = 0.089621
#FD = 22.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.4979
_cell_length_b           12.4979
_cell_length_c           4.6160
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28699 0.11859 0.14976
O O_11_1 0.37953 0.19126 0.00001
O O_12_1 0.17132 0.17262 0.08558
O O_12_2 0.29131 0.00075 0.00031
Si Si2 0.11711 0.28815 0.14949
O O_22_1 0.18969 0.38093 0.00001

_iza_sc_Energy_eV_TO2 = 0.089621

_iza_sc_FrameworkDensity = 22.191335

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 20 12.497899984 4.615964509 0.286988016 0.118594033 0.149759351 0.117105152 0.288149594 0.149490604 0.379534840 0.191256732 0.000012071 0.171315845 0.172622327 0.085576599 0.291312639 0.000752661 0.000309090 0.189691938 0.380932181 0.000006170 0.089620677
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 5 1
# 1 17 1

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114_2_9622 Dupes Run TOTOPOL

CIF file