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CIF file

# This CIF file was created by TO_anneal version 1.009

data_89_2_823801_bgbmin.cif
# energy = 0.196764
#FD = 18.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.0116
_cell_length_b           9.0116
_cell_length_c           6.7189
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 2 2'
_symmetry_Int_Tables_number 89

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46152 0.26324 0.23333
O O_11_1 0.33233 0.38122 0.29510
O O_11_2 0.23336 0.50000 0.00000
O O_12_1 0.41028 0.10900 0.35091
Si Si2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.196764

_iza_sc_FrameworkDensity = 18.327322

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 12 9.011594292 6.718893112 0.461516191 0.263236628 0.233334238 0.332330253 0.381217569 0.295100691 0.233361860 0.410283422 0.109002155 0.350906594 0.196763993
# Graph Descriptor
# 89
# 2
# 0 20 
# 3
# 0 6 0
# 0 11 0
# 0 0 1

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89_2_823801 Dupes Run TOTOPOL

CIF file