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CIF file

# This CIF file was created by TO_anneal version 1.007

data_222_1_1275_bgbmin.cif
# energy = 3.625595
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.2929
_cell_length_b           11.2929
_cell_length_c           11.2929
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n -3 n:1'
_symmetry_Int_Tables_number 222

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43404 0.16370 0.16369
O O_11_1 0.38863 0.30267 0.19735
O O_11_2 0.45889 0.26527 0.11589

_iza_sc_Energy_eV_TO2 = 3.625595

_iza_sc_FrameworkDensity = 33.328762

_iza_sc_avgTD10 = 641.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 60 81 105 132 162 196 233 273 316 362

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8

#MMJT_TO_anneal_parms 10 11.292948660 0.434035207 0.163695296 0.163688882 0.388627159 0.302665315 0.197346891 0.458893626 0.265274308 0.115894432 3.625595053
# Graph Descriptor
# 222
# 1
# 0 
# 2
# 0 57 0
# 0 80 0

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222_1_1275 Dupes Run TOTOPOL

CIF file