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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1734_bgbmin.cif
# energy = 0.131072
#FD = 20.71 T-atoms/1000 Angstroms^3

_cell_length_a           6.6336
_cell_length_b           5.5853
_cell_length_c           8.1265
_cell_angle_alpha        90.0000
_cell_angle_beta         140.0872
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37954 0.00000 0.23605
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.49624 0.25000 0.22353
Si Si2 0.37955 0.50000 0.23605
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.131072

_iza_sc_FrameworkDensity = 20.705224

_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 11 6.633570089 5.585349987 8.126505350 2.444982983 0.379542922 0.236047830 0.379553643 0.236049763 0.496237182 0.250004197 0.223525354 0.131071588
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 7 0
# 0 0 1
# 1 3 1
# 1 7 1

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10_2_1734 Dupes Run TOTOPOL

CIF file