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CIF file

# This CIF file was created by TO_anneal version 1.007

data_11_1_3_bgbmin.cif
# energy = 0.096092
#FD = 19.00 T-atoms/1000 Angstroms^3

_cell_length_a           9.2448
_cell_length_b           10.1678
_cell_length_c           11.1090
_cell_angle_alpha        90.0000
_cell_angle_beta         168.3682
_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 0.50702 0.10157 0.67339
O O_11_1 0.67001 0.08009 0.95001
O O_11_2 1.00000 0.00000 1.00000
O O_11_3 0.74293 0.25000 0.82998

_iza_sc_Energy_eV_TO2 = 0.096092

_iza_sc_FrameworkDensity = 18.998688

_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

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 12 9.244809272 10.167772886 11.108972526 2.938578636 0.507020548 0.101571689 0.673392278 0.670009507 0.080094263 0.950006493 0.742933036 0.829975554 0.096092365
# Graph Descriptor
# 11
# 1
# 0 
# 3
# 0 4 0
# 0 17 0
# 0 18 0

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11_1_3 Dupes Run TOTOPOL

CIF file