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CIF file

# This CIF file was created by TO_anneal version 1.006

data_134_2_10522_bgbmin.cif
# energy = 0.041623
#FD = 17.41 T-atoms/1000 Angstroms^3

_cell_length_a           9.8263
_cell_length_b           9.8263
_cell_length_c           11.8946
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n n m:1'
_symmetry_Int_Tables_number 134

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28910 0.49991 0.13559
O O_11_1 0.29791 0.50000 0.00000
O O_11_2 0.36497 0.63503 0.18360
O O_11_3 0.36446 0.36446 0.18341
O O_12_1 0.13304 0.50006 0.17010
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.041623

_iza_sc_FrameworkDensity = 17.414210

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 13 9.826266554 11.894580597 0.289099263 0.499910878 0.135588709 0.297908306 0.635027107 0.183602404 0.364464249 0.183414511 0.133041417 0.500063074 0.170104201 0.041623431
# Graph Descriptor
# 134
# 2
# 0 17 
# 4
# 0 12 0
# 0 37 0
# 0 38 0
# 0 0 1

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134_2_10522 Dupes Run TOTOPOL

CIF file