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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1775_bgbmin.cif
# energy = 0.096095
#FD = 18.18 T-atoms/1000 Angstroms^3

_cell_length_a           11.7800
_cell_length_b           2.7748
_cell_length_c           8.1717
_cell_angle_alpha        90.0000
_cell_angle_beta         124.5202
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15188 0.50000 0.20472
O O_11_1 0.00000 0.50000 1.00000
O O_11_2 0.17036 0.00000 0.32469
O O_12_1 0.26445 0.50000 0.15013
Si Si2 0.43036 0.50000 0.26354
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.47468 0.00000 0.20635

_iza_sc_Energy_eV_TO2 = 0.096095

_iza_sc_FrameworkDensity = 18.175070

_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 14 11.780046584 2.774812295 8.171744984 2.173287368 0.151879732 0.204718785 0.430357060 0.263544901 0.170356017 0.324691505 0.264447146 0.150127282 0.474675441 0.206349620 0.096095356
# Graph Descriptor
# 10
# 2
# 20 20 
# 5
# 0 3 0
# 0 21 0
# 0 0 1
# 1 7 1
# 1 21 1

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10_2_1775 Dupes Run TOTOPOL

CIF file