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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_3271_bgbmin.cif
# energy = 0.118123
#FD = 26.77 T-atoms/1000 Angstroms^3

_cell_length_a           6.2995
_cell_length_b           20.8976
_cell_length_c           8.2231
_cell_angle_alpha        90.0000
_cell_angle_beta         163.9741
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47499 0.06041 0.27770
O O_11_1 0.36987 0.05803 0.00221
O O_11_2 1.00000 0.00000 1.00000
O O_12_1 0.09997 0.12599 0.06740
Si Si2 0.59980 0.18043 0.78880
O O_22_1 0.71341 0.17412 0.07037
O O_22_2 0.92379 0.25000 0.97283

_iza_sc_Energy_eV_TO2 = 0.118123

_iza_sc_FrameworkDensity = 26.768967

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 21 6.299487229 20.897575532 8.223098359 2.861888169 0.474994236 0.060407807 0.277701945 0.599804703 0.180434563 0.788800773 0.369868700 0.058031322 0.002209339 0.099966374 0.125986281 0.067404103 0.713413616 0.174116488 0.070368176 0.923789461 0.972828639 0.118122624
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 9 0
# 0 8 1
# 1 4 1
# 1 18 1

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11_2_3271 Dupes Run TOTOPOL

CIF file