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CIF file

# This CIF file was created by TO_anneal version 1.009

data_190_2_2033_bgbmin.cif
# energy = 0.006565
#FD = 15.03 T-atoms/1000 Angstroms^3

_cell_length_a           13.5135
_cell_length_b           13.5135
_cell_length_c           10.0956
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 c'
_symmetry_Int_Tables_number 190

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33669 0.44024 0.09805
O O_11_1 0.35352 0.41300 0.25000
O O_11_2 0.35791 0.35791 0.00000
O O_12_1 0.20805 0.41609 0.07751
O O_12_2 0.14568 0.57283 0.06443
Si Si2 0.10354 0.44021 0.09805
O O_22_1 0.05948 0.41299 0.25000
O O_22_2 0.00000 0.35784 0.00000

_iza_sc_Energy_eV_TO2 = 0.006565

_iza_sc_FrameworkDensity = 15.031957

_iza_sc_avgTD10 = 694.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397 
1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 20 13.513481078 10.095564431 0.336689076 0.440240111 0.098047659 0.103544609 0.440206465 0.098051395 0.353523221 0.412998619 0.357905172 0.208048376 0.416085054 0.077511563 0.145677703 0.572833845 0.064430788 0.059475275 0.412988731 0.357837975 0.006565034
# Graph Descriptor
# 190
# 2
# 0 0 
# 6
# 0 7 0
# 0 14 0
# 0 0 1
# 0 3 1
# 1 7 1
# 1 18 1

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190_2_2033 Dupes Run TOTOPOL

CIF file