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CIF file

# This CIF file was created by TO_anneal version 1.006

data_119_2_133_bgbmin.cif
# energy = 0.027903
#FD = 17.97 T-atoms/1000 Angstroms^3

_cell_length_a           9.1575
_cell_length_b           9.1575
_cell_length_c           10.6183
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17374 0.17374 0.00000
O O_11_1 0.00000 0.20431 0.00961
O O_12_1 0.25307 0.24051 0.12422
Si Si2 0.32731 0.17269 0.25000
O O_22_1 0.29646 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.027903

_iza_sc_FrameworkDensity = 17.968517

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 11 9.157482914 10.618312620 0.173737576 0.172686950 0.204309544 0.009608985 0.253068958 0.240511635 0.124221961 0.296455708 0.249999993 0.027903189
# Graph Descriptor
# 119
# 2
# 13 14 
# 3
# 0 5 0
# 0 0 1
# 1 7 1

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119_2_133 Dupes Run TOTOPOL

CIF file