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CIF file

# This CIF file was created by TO_anneal version 1.007

data_68_1_4_bgbmin.cif
# energy = 1.259545
#FD = 32.72 T-atoms/1000 Angstroms^3

_cell_length_a           9.1756
_cell_length_b           7.5833
_cell_length_c           7.0271
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'C c c e:1'
_symmetry_Int_Tables_number 68

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11779 0.10971 0.21448
O O_11_1 0.25000 0.25000 0.27133
O O_11_2 0.00000 0.50000 0.16674
O O_11_3 0.14271 0.50000 0.50000
O O_11_4 0.00000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 1.259545

_iza_sc_FrameworkDensity = 32.722918

_iza_sc_avgTD10 = 1375.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 52 84 126 176 231 295 368 448 536 630 733 847

loop_
_iza_sc_VertexSymbols
4.6.6.8_{3}.6.8_{7}

#MMJT_TO_anneal_parms 9 9.175576337 7.583329865 7.027076130 0.117794597 0.109710368 0.214480022 0.271326489 0.166739015 0.142706966 1.259545216
# Graph Descriptor
# 68
# 1
# 0 
# 4
# 0 1 0
# 0 2 0
# 0 10 0
# 0 14 0

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68_1_4 Dupes Run TOTOPOL

CIF file