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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_18575_bgbmin.cif
# energy = 0.000095
#FD = 23.67 T-atoms/1000 Angstroms^3

_cell_length_a           9.5018
_cell_length_b           9.5018
_cell_length_c           7.4877
_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 0.12500 0.12500 0.12499
O O_11_1 0.00000 0.06350 0.25000
O O_11_2 0.18653 0.00000 0.00000
O O_12_1 0.25000 0.18652 0.25000
O O_12_2 0.43649 0.24999 0.49999
Si Si2 0.37499 0.12499 0.37499
O O_22_1 0.50000 0.06349 0.25000
O O_22_2 0.31348 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.000095

_iza_sc_FrameworkDensity = 23.668069

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 19 9.501755616 9.501794824 7.487686594 0.125001602 0.125002955 0.124993337 0.374991190 0.124993729 0.374993215 0.063499838 0.186525472 0.250002047 0.186519334 0.249997687 0.436493968 0.249994950 0.499985769 0.063494852 0.313476383 0.000094845
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 0 1
# 0 14 1
# 1 16 1
# 1 20 1

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20_2_18575 Dupes Run TOTOPOL

CIF file