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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_18609_bgbmin.cif
# energy = 0.032409
#FD = 19.50 T-atoms/1000 Angstroms^3

_cell_length_a           9.9949
_cell_length_b           9.1571
_cell_length_c           8.9633
_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 0.13741 0.08506 0.15531
O O_11_1 0.00000 0.09071 0.25000
O O_11_2 0.11072 0.00000 0.00000
O O_12_1 0.18750 0.25018 0.12061
O O_12_2 0.25018 0.00049 0.25011
Si Si2 0.13727 0.41525 0.15525
O O_22_1 0.00000 0.40936 0.25000
O O_22_2 0.11017 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.032409

_iza_sc_FrameworkDensity = 19.503473

_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 9.994949000 9.157104513 8.963327908 0.137411266 0.085060033 0.155311282 0.137268943 0.415245462 0.155250138 0.090705270 0.110720546 0.187500696 0.250179685 0.120611139 0.250180250 0.000486210 0.250114032 0.409357806 0.110165339 0.032408901
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 0 1
# 0 18 1
# 1 15 1
# 1 21 1

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20_2_18609 Dupes Run TOTOPOL

CIF file