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CIF file

# This CIF file was created by TO_anneal version 1.007

data_82_1_15_bgbmin.cif
# energy = 0.000095
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           8.6640
_cell_length_b           8.6640
_cell_length_c           4.7714
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4'
_symmetry_Int_Tables_number 82

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32466 0.17268 0.23025
O O_11_1 0.19376 0.21502 0.46058
O O_11_2 0.49451 0.19597 0.36676

_iza_sc_Energy_eV_TO2 = 0.000095

_iza_sc_FrameworkDensity = 22.336184

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 11 8.663980256 4.771403004 0.324660720 0.172677723 0.230254922 0.193758214 0.215017089 0.460577116 0.494506459 0.195971935 0.366764355 0.000094926
# Graph Descriptor
# 82
# 1
# 0 
# 2
# 0 13 0
# 0 19 0

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82_1_15 Dupes Run TOTOPOL

CIF file