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CIF file

# This CIF file was created by TO_anneal version 1.009

data_190_2_2051_bgbmin.cif
# energy = 0.978508
#FD = 27.97 T-atoms/1000 Angstroms^3

_cell_length_a           10.1591
_cell_length_b           10.1591
_cell_length_c           9.6018
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 c'
_symmetry_Int_Tables_number 190

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40044 0.37179 0.11411
O O_11_1 0.37843 0.26845 0.25000
O O_11_2 0.27566 0.27566 0.00000
O O_12_1 0.28428 0.44476 0.12416
O O_12_2 0.53657 0.12704 0.05742
Si Si2 0.11639 0.42442 0.08213
O O_22_1 0.06488 0.44104 0.25000
O O_22_2 0.00000 0.26336 0.00000

_iza_sc_Energy_eV_TO2 = 0.978508

_iza_sc_FrameworkDensity = 27.965161

_iza_sc_avgTD10 = 1124.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 62 96 139 191 250 312 383 463 541 632 740 
1 4 10 21 38 62 96 139 191 250 312 383 463 541 632 740

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 20 10.159103948 9.601796042 0.400444582 0.371789952 0.114107472 0.116388584 0.424421034 0.082128639 0.378433845 0.268445525 0.275662801 0.284284532 0.444760446 0.124157779 0.536572825 0.127043995 0.057424083 0.064883372 0.441036923 0.263359007 0.978508166
# Graph Descriptor
# 190
# 2
# 0 0 
# 6
# 0 7 0
# 0 14 0
# 0 0 1
# 0 17 1
# 1 7 1
# 1 18 1

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190_2_2051 Dupes Run TOTOPOL

CIF file