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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_24777_bgbmin.cif
# energy = 0.250031
#FD = 23.02 T-atoms/1000 Angstroms^3

_cell_length_a           8.6119
_cell_length_b           9.2050
_cell_length_c           8.7689
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33878 0.10183 0.09913
O O_11_1 0.22530 0.00000 0.00000
O O_12_1 0.25000 0.25027 0.14441
O O_12_2 0.35423 0.00030 0.24999
O O_12_3 0.49989 0.14109 0.49995
Si Si2 0.16102 0.39852 0.09933
O O_22_1 0.27460 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.250031

_iza_sc_FrameworkDensity = 23.017193

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 20 8.611932898 9.204961008 8.768898127 0.338781556 0.101827052 0.099131662 0.161019070 0.398516104 0.099325302 0.225304369 0.250001547 0.250271389 0.144408120 0.354234258 0.000297736 0.249989560 0.499888364 0.141089054 0.499950425 0.274602519 0.250030878
# Graph Descriptor
# 20
# 2
# 0 0 
# 5
# 0 19 0
# 0 0 1
# 0 18 1
# 0 23 1
# 1 21 1

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20_2_24777 Dupes Run TOTOPOL

CIF file