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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_19032_bgbmin.cif
# energy = 0.201748
#FD = 24.58 T-atoms/1000 Angstroms^3

_cell_length_a           9.4408
_cell_length_b           11.3124
_cell_length_c           8.2143
_cell_angle_alpha        90.0000
_cell_angle_beta         163.8438
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.87179 0.00062 0.66728
O O_11_1 0.31940 0.06361 0.05222
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.17663 0.13611 0.43737
Si Si2 0.36716 0.25000 0.75201
O O_22_1 0.00030 0.25000 0.50103

_iza_sc_Energy_eV_TO2 = 0.201748

_iza_sc_FrameworkDensity = 24.579542

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 17 9.440783403 11.312359132 8.214309122 2.859614287 0.871786218 0.000623225 0.667275094 0.367164934 0.752006962 0.319401586 0.063610126 0.052220620 0.176629459 0.136112500 0.437366033 0.000301210 0.501032806 0.201748499
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 17 0
# 0 13 1
# 1 4 1

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11_2_19032 Dupes Run TOTOPOL

CIF file