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CIF file

# This CIF file was created by TO_anneal version 1.006

data_87_2_2961_bgbmin.cif
# energy = 0.006132
#FD = 18.17 T-atoms/1000 Angstroms^3

_cell_length_a           9.0542
_cell_length_b           9.0542
_cell_length_c           13.4232
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_Int_Tables_number 87

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05346 0.23397 0.11790
O O_11_1 0.17508 0.10995 0.14634
O O_11_2 0.06166 0.26985 0.00000
O O_12_1 0.08798 0.38342 0.18014
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.006132

_iza_sc_FrameworkDensity = 18.174979

_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 9.054181770 13.423249447 0.053457528 0.233969733 0.117896721 0.175075904 0.109954661 0.146340787 0.061661908 0.269845353 0.087979961 0.383421878 0.180142179 0.006131570
# Graph Descriptor
# 87
# 2
# 0 12 
# 3
# 0 5 0
# 0 14 0
# 0 0 1

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87_2_2961 Dupes Run TOTOPOL

CIF file