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CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_3_2648_bgbmin.cif
# energy = 0.000904
#FD = 17.06 T-atoms/1000 Angstroms^3

_cell_length_a           13.1425
_cell_length_b           13.1425
_cell_length_c           16.2887
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20433 0.11624 0.17098
O O_11_1 0.13076 0.13076 0.25000
O O_11_2 0.19655 0.00000 0.13833
O O_12_1 0.16896 0.19317 0.09856
O O_13_1 0.32090 0.14103 0.19657
Si Si2 0.11660 0.30468 0.09384
O O_22_1 0.11862 0.34550 0.00000
O O_22_2 0.00000 0.29729 0.12557
O O_23_1 0.17912 0.38288 0.15193
Si Si3 0.21969 0.38368 0.24592
O O_33_1 0.33114 0.33114 0.25000
O O_33_2 0.22736 0.50000 0.27837

_iza_sc_Energy_eV_TO2 = 0.000904

_iza_sc_FrameworkDensity = 17.060792

_iza_sc_avgTD10 = 723.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 43 64 91 123 156 188 219 256 309 370 423 
1 4 9 18 30 44 68 99 124 147 178 218 264 313 365 420 
1 4 9 18 32 49 68 89 114 148 191 232 269 311 356 405

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4_{2}.8_{3}
4.4_{2}.6_{2}.8.6_{2}.8
4.8.4.8_{2}.4_{2}.8_{3}

#MMJT_TO_anneal_parms 30 13.142480363 16.288735993 0.204332038 0.116240468 0.170984265 0.116597461 0.304681411 0.093842467 0.219688746 0.383680521 0.245924595 0.130760386 0.196545499 0.138331531 0.168958489 0.193174081 0.098556668 0.320895508 0.141031237 0.196574203 0.118620435 0.345498495 0.297293551 0.125572692 0.179120290 0.382883055 0.151934734 0.331140064 0.227357741 0.278366480 0.000904203
# Graph Descriptor
# 131
# 3
# 0 0 0 
# 9
# 0 9 0
# 0 23 0
# 0 0 1
# 0 9 2
# 1 18 1
# 1 25 1
# 1 0 2
# 2 9 2
# 2 24 2

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131_3_2648 Dupes Run TOTOPOL

CIF file