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CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_7475_bgbmin.cif
# energy = 0.545861
#FD = 20.01 T-atoms/1000 Angstroms^3

_cell_length_a           12.5383
_cell_length_b           12.5383
_cell_length_c           8.8115
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 c 2'
_symmetry_Int_Tables_number 188

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00019 0.21049 0.07031
O O_11_1 0.00010 0.21021 0.25000
O O_11_2 0.25146 0.12573 0.00000
O O_11_3 0.08056 0.16112 0.00000
O O_12_1 0.02093 0.33324 0.00000
Si Si2 0.44241 0.35322 0.06304
O O_22_1 0.44041 0.35378 0.25000
O O_22_2 0.00000 0.50000 0.00000
O O_22_3 0.48157 0.24078 0.00000

_iza_sc_Energy_eV_TO2 = 0.545861

_iza_sc_FrameworkDensity = 20.005774

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473 
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 19 12.538286775 8.811480039 0.000192186 0.210494533 0.070306957 0.442405354 0.353220653 0.063035137 0.000095804 0.210209778 0.125730650 0.161116371 0.020926216 0.333238958 0.000000265 0.440410865 0.353782497 0.500000130 0.240784253 0.545861264
# Graph Descriptor
# 188
# 2
# 0 0 
# 7
# 0 7 0
# 0 14 0
# 0 18 0
# 0 18 1
# 1 7 1
# 1 17 1
# 1 20 1

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188_2_7475 Dupes Run TOTOPOL

CIF file