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CIF file

# This CIF file was created by TO_anneal version 1.007

data_86_1_7_bgbmin.cif
# energy = 2.622460
#FD = 30.40 T-atoms/1000 Angstroms^3

_cell_length_a           5.3158
_cell_length_b           5.3158
_cell_length_c           9.3128
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n:1'
_symmetry_Int_Tables_number 86

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29136 0.23533 0.07890
O O_11_1 0.50000 1.00000 0.09569
O O_11_2 0.25000 0.25000 0.25000
O O_11_3 0.24595 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 2.622460

_iza_sc_FrameworkDensity = 30.400349

_iza_sc_avgTD10 = 1273.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767

loop_
_iza_sc_VertexSymbols
4.6.6.6.8_{5}.8_{6}

#MMJT_TO_anneal_parms 9 5.315754804 9.312827062 0.291359677 0.235330754 0.078895429 0.095689616 0.245945839 0.000000009 0.000000011 2.622459800
# Graph Descriptor
# 86
# 1
# 0 
# 3
# 0 6 0
# 0 9 0
# 0 15 0

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86_1_7 Dupes Run TOTOPOL

CIF file