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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_10001_bgbmin.cif
# energy = 0.028862
#FD = 14.93 T-atoms/1000 Angstroms^3

_cell_length_a           13.3196
_cell_length_b           13.3196
_cell_length_c           9.0581
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00003 0.36046 0.16531
O O_11_1 0.10064 0.39942 0.24998
O O_11_2 0.09590 0.50000 0.50000
O O_12_1 0.00004 0.23888 0.14700
Si Si2 0.33150 0.50000 0.50000
O O_22_1 0.09943 0.09943 0.00001

_iza_sc_Energy_eV_TO2 = 0.028862

_iza_sc_FrameworkDensity = 14.934493

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.8.6_{2}.8
3.4.8.8.8.8

#MMJT_TO_anneal_parms 15 13.319642483 9.058068785 0.000030152 0.360462482 0.165305639 0.331504088 0.100636623 0.399415337 0.249982142 0.095900162 0.000036773 0.238877490 0.146997564 0.099427036 0.000009226 0.028862054
# Graph Descriptor
# 121
# 2
# 0 12 
# 4
# 0 15 0
# 0 22 0
# 0 15 1
# 1 13 1

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121_2_10001 Dupes Run TOTOPOL

CIF file