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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_19454_bgbmin.cif
# energy = 0.018546
#FD = 17.75 T-atoms/1000 Angstroms^3

_cell_length_a           20.6496
_cell_length_b           9.6660
_cell_length_c           8.9021
_cell_angle_alpha        90.0000
_cell_angle_beta         149.5118
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13354 0.16172 0.33747
O O_11_1 0.00000 0.21600 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.15358 0.00000 0.33710
O O_12_1 0.13123 0.18218 0.51249
Si Si2 0.13344 0.16198 0.69662
O O_22_1 0.00000 0.21672 0.50000
O O_22_2 0.25000 0.25000 1.00000
O O_22_3 0.15225 0.00000 0.77474

_iza_sc_Energy_eV_TO2 = 0.018546

_iza_sc_FrameworkDensity = 17.748024

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 19 20.649643485 9.665990251 8.902138748 2.609473561 0.133543761 0.161722008 0.337473459 0.133444999 0.161983919 0.696616524 0.216002689 0.153580850 0.337101881 0.131230859 0.182178903 0.512486761 0.216724109 0.152254400 0.774737086 0.018545927
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 16 0
# 0 18 0
# 0 0 1
# 1 4 1
# 1 17 1
# 1 18 1

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12_2_19454 Dupes Run TOTOPOL

CIF file