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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_20032_bgbmin.cif
# energy = 0.114023
#FD = 15.17 T-atoms/1000 Angstroms^3

_cell_length_a           9.0777
_cell_length_b           5.2240
_cell_length_c           10.7137
_cell_angle_alpha        90.0000
_cell_angle_beta         148.7292
_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 0.10698 0.25000 0.00329
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.45882 0.25000 0.25477
O O_12_2 0.95354 0.25000 0.75466
Si Si2 0.60527 0.25000 0.50157
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.114023

_iza_sc_FrameworkDensity = 15.167278

_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 12 9.077680252 5.223965274 10.713700576 2.595813709 0.106981097 0.003286543 0.605273259 0.501572204 0.458817614 0.254767194 0.953541213 0.754659309 0.114023180
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 9 0
# 0 0 1
# 0 8 1
# 1 13 1

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11_2_20032 Dupes Run TOTOPOL

CIF file