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CIF file

# This CIF file was created by TO_anneal version 1.009

data_16_2_18968_bgbmin.cif
# energy = 0.195528
#FD = 22.90 T-atoms/1000 Angstroms^3

_cell_length_a           8.9071
_cell_length_b           4.4041
_cell_length_c           8.9069
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 2'
_symmetry_Int_Tables_number 16

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10424 0.19860 0.15536
O O_11_1 0.00000 0.00000 0.26557
O O_11_2 0.00000 0.50000 0.13711
O O_11_3 0.14192 0.00000 1.00000
O O_12_1 0.25957 0.28597 0.24043
Si Si2 0.34464 0.19859 0.39576
O O_22_1 0.50000 0.00000 0.35808
O O_22_2 0.23443 0.00000 0.50000
O O_22_3 0.36289 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.195528

_iza_sc_FrameworkDensity = 22.896326

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 18 8.907086249 4.404125649 8.906946222 0.104240747 0.198596247 0.155362023 0.344637848 0.198591446 0.395756251 0.265572276 0.137114116 0.141916556 0.259567667 0.285971390 0.240432047 0.358082194 0.234426474 0.362886444 0.195528459
# Graph Descriptor
# 16
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 21 0
# 0 0 1
# 1 9 1
# 1 22 1
# 1 25 1

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16_2_18968 Dupes Run TOTOPOL

CIF file