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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14194_bgbmin.cif
# energy = 0.084399
#FD = 22.59 T-atoms/1000 Angstroms^3

_cell_length_a           6.1438
_cell_length_b           10.4446
_cell_length_c           8.2707
_cell_angle_alpha        90.0000
_cell_angle_beta         138.1484
_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 0.18664 0.11086 0.00318
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.07120 0.25000 0.00576
O O_12_1 0.58246 0.09682 0.25089
O O_12_2 0.07322 0.09923 0.75143
Si Si2 0.68276 0.11107 0.49924
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.56209 0.25000 0.49744

_iza_sc_Energy_eV_TO2 = 0.084399

_iza_sc_FrameworkDensity = 22.592137

_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 20 6.143838639 10.444607434 8.270696024 2.411143755 0.186640593 0.110862731 0.003184526 0.682755375 0.111072032 0.499238264 0.071195489 0.005763751 0.582462547 0.096821938 0.250892902 0.073221135 0.099226853 0.751433374 0.562087935 0.497437260 0.084398880
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 8 1
# 1 13 1
# 1 18 1

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11_2_14194 Dupes Run TOTOPOL

CIF file