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CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_3_123_bgbmin.cif
# energy = 0.003330
#FD = 17.88 T-atoms/1000 Angstroms^3

_cell_length_a           22.0478
_cell_length_b           22.0478
_cell_length_c           9.5645
_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 0.52902 0.19560 0.15870
O O_11_1 0.50158 0.17189 0.00000
O O_11_2 0.61272 0.22545 0.16559
O O_11_3 0.51245 0.25623 0.20748
O O_12_1 0.48920 0.12875 0.26196
Si Si2 0.41290 0.08200 0.33349
O O_22_1 0.41934 0.09652 0.50000
O O_22_2 0.38521 0.00000 0.30390
O O_23_1 0.35863 0.10350 0.26753
Si Si3 0.29487 0.07923 0.15737
O O_33_1 0.32349 0.08194 0.00000
O O_33_2 0.26351 0.13176 0.16858
O O_33_3 0.23381 0.00000 0.19311

_iza_sc_Energy_eV_TO2 = 0.003330

_iza_sc_FrameworkDensity = 17.881777

_iza_sc_avgTD10 = 789.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 56 76 99 129 165 203 242 287 341 398 452 
1 4 10 21 35 51 74 103 131 160 200 249 294 336 388 452 
1 4 9 17 30 49 72 98 129 165 203 243 290 343 396 450

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.6
4.6_{2}.4.8_{3}.8_{2}.8_{3}
4.4.4.6.6.12

#MMJT_TO_anneal_parms 33 22.047813323 9.564453214 0.529020016 0.195596669 0.158698314 0.412896411 0.082003585 0.333487579 0.294870047 0.079231022 0.157368195 0.501575679 0.171894461 0.225445828 0.165587314 0.256226657 0.207483018 0.489198853 0.128747640 0.261957699 0.419344672 0.096520904 0.385208295 0.303901342 0.358629189 0.103497910 0.267531423 0.323490960 0.081939758 0.131757420 0.168575221 0.233810217 0.193114487 0.003330355
# Graph Descriptor
# 191
# 3
# 0 0 0 
# 10
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 49 1
# 1 0 2
# 2 33 2
# 2 47 2
# 2 49 2

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191_3_123 Dupes Run TOTOPOL

CIF file