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CIF file

# This CIF file was created by TO_anneal version 1.007

data_86-2_1_7_bgbmin.cif
# energy = 0.236056
#FD = 27.38 T-atoms/1000 Angstroms^3

_cell_length_a           6.5305
_cell_length_b           6.5305
_cell_length_c           6.8508
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n'
_symmetry_Int_Tables_number 86
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01805 -0.17740 0.17445
O O_11_1 -0.25000 0.25000 0.27447
O O_11_2 0.00000 0.00000 0.00000
O O_11_3 -0.10648 -0.09627 0.36603

_iza_sc_Energy_eV_TO2 = 0.236056

_iza_sc_FrameworkDensity = 27.380895

_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 6.530538200 6.850849151 0.018052527 -0.177397296 0.174446019 0.274472682 -0.106479071 -0.096269823 0.366034125 0.236056056
# Graph Descriptor
# 86-2
# 1
# 0 
# 3
# 0 2 0
# 0 13 0
# 0 24 0

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86-2_1_7 Dupes Run TOTOPOL

CIF file