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CIF file

# This CIF file was created by TO_anneal version 1.009

data_5_2_21081_bgbmin.cif
# energy = 0.712110
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.6815
_cell_length_b           6.2290
_cell_length_c           4.5635
_cell_angle_alpha        90.0000
_cell_angle_beta         138.2555
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15965 0.00000 0.52386
O O_11_1 0.50000 0.39964 1.00000
O O_12_1 0.31888 0.06946 0.66199
O O_12_2 0.21941 0.00023 0.00017
O O_12_3 0.08117 0.24012 0.41299
Si Si2 0.38192 0.00005 0.48364
O O_22_1 0.50000 0.13247 0.50000

_iza_sc_Energy_eV_TO2 = 0.712110

_iza_sc_FrameworkDensity = 33.330948

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 20 12.681513286 6.229033827 4.563526692 2.413014487 0.159647955 0.523858042 0.381924677 0.000051166 0.483643878 0.399644337 0.318880513 0.069463252 0.661991829 0.219413512 0.000230344 0.000167829 0.081173102 0.240116257 0.412986603 0.132472238 0.712109733
# Graph Descriptor
# 5
# 2
# 0 0 
# 5
# 0 15 0
# 0 0 1
# 0 1 1
# 0 22 1
# 1 19 1

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5_2_21081 Dupes Run TOTOPOL

CIF file