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CIF file

# This CIF file was created by TO_anneal version 1.007

data_208_1_66_bgbmin.cif
# energy = 4.844850
#FD = 29.20 T-atoms/1000 Angstroms^3

_cell_length_a           9.3670
_cell_length_b           9.3670
_cell_length_c           9.3670
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 3 2'
_symmetry_Int_Tables_number 208

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12021 0.37213 0.06575
O O_11_1 0.50000 0.12323 0.00000
O O_11_2 0.12525 0.50000 0.00000
O O_11_3 0.35563 0.25000 0.14437
O O_11_4 0.25000 0.41198 -0.08802

_iza_sc_Energy_eV_TO2 = 4.844850

_iza_sc_FrameworkDensity = 29.201609

_iza_sc_avgTD10 = 1220.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 62 104 152 214 278 342 422 516 600 706 824

loop_
_iza_sc_VertexSymbols
4.4.4.9_{8}.9_{4}.9_{4}

#MMJT_TO_anneal_parms 8 9.367020861 0.120207599 0.372126506 0.065750042 0.123232990 0.125245939 0.144365137 -0.088021675 4.844850279
# Graph Descriptor
# 208
# 1
# 0 
# 4
# 0 2 0
# 0 8 0
# 0 21 0
# 0 25 0

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208_1_66 Dupes Run TOTOPOL

CIF file