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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626177_bgbmin.cif
# energy = 0.132007
#FD = 22.89 T-atoms/1000 Angstroms^3

_cell_length_a           15.4458
_cell_length_b           4.7640
_cell_length_c           6.5860
_cell_angle_alpha        103.9565
_cell_angle_beta         26.7849
_cell_angle_gamma        117.5697
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09764 0.25660 0.03773
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.32966 0.30045 0.66043
O O_12_2 0.14801 -0.36077 0.95196
O O_12_3 -0.11637 0.05258 0.60917
Si Si2 0.28495 0.00001 0.86047
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.132007

_iza_sc_FrameworkDensity = 22.891975

_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 21 15.445775713 4.763993876 6.586043765 1.814383852 0.467485107 2.051978092 0.097643980 0.256596787 0.037733980 0.284950941 0.000008671 0.860472380 0.329662904 0.300445710 0.660434083 0.148013554 -0.360774117 0.951960359 -0.116373033 0.052580383 0.609167020 0.132006661
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 5 1
# 0 11 1
# 1 19 1

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2_2_626177 Dupes Run TOTOPOL

CIF file