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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_17777_bgbmin.cif
# energy = 0.634466
#FD = 21.30 T-atoms/1000 Angstroms^3

_cell_length_a           11.3339
_cell_length_b           8.9394
_cell_length_c           7.4148
_cell_angle_alpha        90.0000
_cell_angle_beta         90.1941
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12554 0.17877 0.00000
O O_11_1 0.00000 0.25000 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_11_3 0.12653 0.00000 0.00000
O O_12_1 0.37506 0.25000 0.20333
Si Si2 0.37118 0.18171 0.40432
O O_22_1 0.50000 0.22415 0.50000
O O_22_2 0.25000 0.25000 0.50000
O O_22_3 0.35958 0.00000 0.39155

_iza_sc_Energy_eV_TO2 = 0.634466

_iza_sc_FrameworkDensity = 21.297748

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 11.333851773 8.939414126 7.414847349 1.574183955 0.125535444 0.178771304 0.000000772 0.371177077 0.181707270 0.404315788 0.249999934 0.126532788 0.000000751 0.375062061 0.249999945 0.203329401 0.224152584 0.359577111 0.391547753 0.634465690
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 15 0
# 0 18 0
# 0 15 1
# 1 7 1
# 1 16 1
# 1 18 1

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12_2_17777 Dupes Run TOTOPOL

CIF file