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CIF file

# This CIF file was created by TO_anneal version 1.007

data_86_1_4_bgbmin.cif
# energy = 0.235561
#FD = 27.40 T-atoms/1000 Angstroms^3

_cell_length_a           6.5307
_cell_length_b           6.5307
_cell_length_c           6.8471
_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 0.23192 0.42740 0.07548
O O_11_1 0.00000 0.50000 0.02415
O O_11_2 0.25000 0.25000 0.25000
O O_11_3 0.34628 0.64344 0.11611

_iza_sc_Energy_eV_TO2 = 0.235561

_iza_sc_FrameworkDensity = 27.395047

_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 6.530661000 6.847052356 0.231919473 0.427402033 0.075483121 0.024152516 0.346280671 0.643440918 0.116112413 0.235561105
# Graph Descriptor
# 86
# 1
# 0 
# 3
# 0 4 0
# 0 9 0
# 0 16 0

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86_1_4 Dupes Run TOTOPOL

CIF file