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CIF file

# This CIF file was created by TO_anneal version 1.009

data_46_2_482_bgbmin.cif
# energy = 0.401728
#FD = 21.94 T-atoms/1000 Angstroms^3

_cell_length_a           10.4455
_cell_length_b           10.6637
_cell_length_c           6.5477
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10042 0.10746 0.00000
O O_11_1 0.00000 0.50000 0.43731
O O_11_2 0.25000 0.07922 0.00000
O O_12_1 0.05177 0.25192 0.00517
O O_12_2 0.10345 0.08506 0.24990
Si Si2 0.10324 0.39470 0.00000
O O_22_1 0.00000 0.50000 0.06678
O O_22_2 0.25000 0.41256 0.08659

_iza_sc_Energy_eV_TO2 = 0.401728

_iza_sc_FrameworkDensity = 21.937695

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 20 10.445500527 10.663733008 6.547725525 0.100422307 0.107464669 0.103243787 0.394699119 0.000000150 0.437312925 0.079223052 0.000002227 0.051773999 0.251922221 0.005167688 0.103448244 0.085058546 0.249899918 0.066784580 0.412555155 0.086585620 0.401727616
# Graph Descriptor
# 46
# 2
# 0 0 
# 6
# 0 3 0
# 0 14 0
# 0 0 1
# 0 10 1
# 1 4 1
# 1 14 1

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46_2_482 Dupes Run TOTOPOL

CIF file