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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_147_bgbmin.cif
# energy = 2.062851
#FD = 20.51 T-atoms/1000 Angstroms^3

_cell_length_a           11.8051
_cell_length_b           11.8051
_cell_length_c           4.8476
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50027 0.14148 0.23114
O O_11_1 0.50000 0.50000 0.23967
O O_11_2 0.59625 0.40375 0.00000
O O_11_3 0.59860 0.40140 0.50000
O O_11_4 0.44112 0.22056 0.00000

_iza_sc_Energy_eV_TO2 = 2.062851

_iza_sc_FrameworkDensity = 20.511025

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 80 115 167 216 261 326 405 474 539 634

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.12

#MMJT_TO_anneal_parms 9 11.805067173 4.847594932 0.500269308 0.141477094 0.231138009 0.239670877 0.403751937 0.401404617 0.220558953 2.062851328
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 6 0
# 0 26 0
# 0 27 0
# 0 28 0

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177_1_147 Dupes Run TOTOPOL

CIF file