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CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_2_38_bgbmin.cif
# energy = 0.028996
#FD = 17.22 T-atoms/1000 Angstroms^3

_cell_length_a           17.4970
_cell_length_b           17.4970
_cell_length_c           5.2571
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37143 0.09494 0.00000
O O_11_1 0.28043 0.00000 0.00000
O O_11_2 0.34964 0.17482 0.00000
O O_12_1 0.42773 0.09997 0.24942
Si Si2 0.48318 0.15101 0.50000
O O_22_1 0.57588 0.15176 0.50000
O O_22_2 0.50258 0.25129 0.50000

_iza_sc_Energy_eV_TO2 = 0.028996

_iza_sc_FrameworkDensity = 17.219173

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 13 17.496973711 5.257054088 0.371434308 0.094936909 0.483177345 0.151012507 0.280426138 0.174820398 0.427732102 0.099971235 0.249418624 0.151763012 0.251290315 0.028996256
# Graph Descriptor
# 191
# 2
# 14 15 
# 5
# 0 11 0
# 0 23 0
# 0 0 1
# 1 22 1
# 1 24 1

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191_2_38 Dupes Run TOTOPOL

CIF file