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CIF file

# This CIF file was created by TO_anneal version 1.006

data_88_2_43383_bgbmin.cif
# energy = 0.012543
#FD = 16.16 T-atoms/1000 Angstroms^3

_cell_length_a           13.8848
_cell_length_b           13.8848
_cell_length_c           6.4207
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_Int_Tables_number 88

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.13367 0.11987
O O_11_1 0.25000 0.00000 0.87500
O O_11_2 0.09549 0.09549 0.00000
O O_12_1 0.00000 0.09573 0.35608
Si Si2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.012543

_iza_sc_FrameworkDensity = 16.157347

_iza_sc_avgTD10 = 834.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 78 106 139 179 213 266 318 366 439 501 
1 4 8 18 36 56 66 116 140 154 232 264 294 392 432 478

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 11 13.884813574 6.420662327 0.000000526 0.133666329 0.119873849 0.095493217 0.095492540 0.000000242 0.000000232 0.095725373 0.356075175 0.012542747
# Graph Descriptor
# 88
# 2
# 0 7 
# 3
# 0 12 0
# 0 16 0
# 0 0 1

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88_2_43383 Dupes Run TOTOPOL

CIF file