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CIF file

# This CIF file was created by TO_anneal version 1.007

data_16_1_4_bgbmin.cif
# energy = 1.754941
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.7432
_cell_length_b           5.2494
_cell_length_c           4.8194
_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 0.26674 0.24785 0.22637
O O_11_1 0.00000 0.00000 0.24513
O O_11_2 0.50000 0.21748 1.00000
O O_11_3 0.50000 0.25921 0.50000
O O_11_4 0.24149 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 1.754941

_iza_sc_FrameworkDensity = 33.333312

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

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

#MMJT_TO_anneal_parms 10 4.743241527 5.249417998 4.819423868 0.266742117 0.247845349 0.226374712 0.245129442 0.217479862 0.259207995 0.241489335 1.754940864
# Graph Descriptor
# 16
# 1
# 0 
# 4
# 0 3 0
# 0 18 0
# 0 19 0
# 0 24 0

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16_1_4 Dupes Run TOTOPOL

CIF file