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CIF file

# This CIF file was created by TO_anneal version 1.007

data_86_1_3_bgbmin.cif
# energy = 1.834770
#FD = 25.71 T-atoms/1000 Angstroms^3

_cell_length_a           6.6452
_cell_length_b           6.6452
_cell_length_c           7.0452
_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 0.03916 0.28443 0.11780
O O_11_1 0.00000 0.50000 0.02838
O O_11_2 0.25000 0.25000 0.25000
O O_11_3 0.16573 0.13561 0.00000

_iza_sc_Energy_eV_TO2 = 1.834770

_iza_sc_FrameworkDensity = 25.714807

_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 6.645199900 7.045156019 0.039155232 0.284430057 0.117803019 0.028377659 0.165732872 0.135610265 0.000000012 1.834770418
# Graph Descriptor
# 86
# 1
# 0 
# 3
# 0 4 0
# 0 9 0
# 0 15 0

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86_1_3 Dupes Run TOTOPOL

CIF file