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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_19794_bgbmin.cif
# energy = 0.032629
#FD = 19.34 T-atoms/1000 Angstroms^3

_cell_length_a           20.6125
_cell_length_b           8.7907
_cell_length_c           9.0005
_cell_angle_alpha        90.0000
_cell_angle_beta         149.5250
_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 0.13451 0.17667 0.17558
O O_11_1 0.00000 0.18751 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.16662 0.00000 0.20126
O O_12_1 0.37755 0.22737 1.00000
Si Si2 0.37579 0.18235 0.17031
O O_22_1 0.50000 0.25000 0.50000
O O_22_2 0.25000 0.25000 1.00000
O O_22_3 0.37434 0.00000 0.18378

_iza_sc_Energy_eV_TO2 = 0.032629

_iza_sc_FrameworkDensity = 19.344453

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 20.612494768 8.790656291 9.000454146 2.609703251 0.134508558 0.176669621 0.175578185 0.375787298 0.182348157 0.170307098 0.187505677 0.166616977 0.201258352 0.377546925 0.227373530 0.999999658 0.249999981 0.374343607 0.183781974 0.032629386
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 16 0
# 0 18 0
# 0 15 1
# 1 7 1
# 1 15 1
# 1 18 1

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12_2_19794 Dupes Run TOTOPOL

CIF file