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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_1014_bgbmin.cif
# energy = 1.128451
#FD = 27.25 T-atoms/1000 Angstroms^3

_cell_length_a           5.6478
_cell_length_b           5.6478
_cell_length_c           9.2037
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49537 0.23913 0.17147
O O_11_1 0.50000 0.18502 1.00000
O O_11_2 0.40627 0.00000 0.25000
O O_11_3 0.50000 0.38549 0.50000
O O_11_4 0.23045 0.23045 0.87500

_iza_sc_Energy_eV_TO2 = 1.128451

_iza_sc_FrameworkDensity = 27.249557

_iza_sc_avgTD10 = 1168.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 67 104 146 198 255 322 392 472 557 652 750

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8

#MMJT_TO_anneal_parms 9 5.647849812 9.203738312 0.495366121 0.239131770 0.171470916 0.185016071 0.406266009 0.385488570 0.230454252 1.128451110
# Graph Descriptor
# 91
# 1
# 0 
# 4
# 0 20 0
# 0 23 0
# 0 25 0
# 0 31 0

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91a_1_1014 Dupes Run TOTOPOL

CIF file