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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14383_bgbmin.cif
# energy = 0.482803
#FD = 29.64 T-atoms/1000 Angstroms^3

_cell_length_a           4.6538
_cell_length_b           11.0702
_cell_length_c           6.4758
_cell_angle_alpha        90.0000
_cell_angle_beta         54.0060
_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 0.19129 0.12149 0.00000
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.00001 0.25000 0.11960
O O_12_1 0.29069 0.12850 0.71295
O O_12_2 0.59614 0.12013 0.91846
Si Si2 0.00001 0.12224 0.64744
O O_22_1 1.00000 0.00000 0.50000
O O_22_2 0.03701 0.25000 0.50623

_iza_sc_Energy_eV_TO2 = 0.482803

_iza_sc_FrameworkDensity = 29.637736

_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_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 4.653757820 11.070240513 6.475803545 0.942581823 0.191294122 0.121492248 0.000001706 0.000012580 0.122244836 0.647442969 0.000012005 0.119596608 0.290690831 0.128499972 0.712954618 0.596139947 0.120130237 0.918457988 0.037005739 0.506227091 0.482802675
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 2 1
# 0 5 1
# 1 10 1
# 1 18 1

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11_2_14383 Dupes Run TOTOPOL

CIF file