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CIF file

# This CIF file was created by TO_anneal version 1.009

data_56_2_43687_bgbmin.cif
# energy = 0.506117
#FD = 30.30 T-atoms/1000 Angstroms^3

_cell_length_a           8.8593
_cell_length_b           7.1332
_cell_length_c           8.3558
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_Int_Tables_number 56

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18444 0.48927 0.44555
O O_12_1 0.10363 0.35297 0.30900
O O_12_2 0.11139 0.70334 0.41315
O O_12_3 0.13078 0.08331 0.11396
O O_12_4 0.13657 0.44107 0.00001
Si Si2 0.05955 0.28611 0.12742

_iza_sc_Energy_eV_TO2 = 0.506117

_iza_sc_FrameworkDensity = 30.300169

_iza_sc_avgTD10 = 1162.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 70 105 150 198 250 312 385 461 540 628 728 
1 4 10 21 41 70 105 150 198 250 312 385 461 540 628 728

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6_{2}.10_{2}
4.6_{2}.4.8.6_{2}.10_{2}

#MMJT_TO_anneal_parms 21 8.859271611 7.133232529 8.355847932 0.184444874 0.489272706 0.445548526 0.059547000 0.286106802 0.127422958 0.103628284 0.352967620 0.309000062 0.111391887 0.703343503 0.413152975 0.130784995 0.083313827 0.113960245 0.136567942 0.441071508 0.000011983 0.506117145
# Graph Descriptor
# 56
# 2
# 0 0 
# 4
# 0 0 1
# 0 5 1
# 0 13 1
# 0 17 1

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56_2_43687 Dupes Run TOTOPOL

CIF file