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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_3_536_bgbmin.cif
# energy = 0.029679
#FD = 16.40 T-atoms/1000 Angstroms^3

_cell_length_a           9.8352
_cell_length_b           9.8352
_cell_length_c           12.6088
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.24965
O O_12_1 0.13341 0.50000 0.17509
O O_13_1 0.00000 0.36647 0.32413
Si Si2 0.28453 0.50000 0.12798
O O_22_1 0.36521 0.36521 0.16737
O O_22_2 0.27637 0.50000 0.00000
Si Si3 0.00000 0.21571 0.37207
O O_33_1 0.13479 0.13479 0.33302
O O_33_2 0.00000 0.22494 0.50000

_iza_sc_Energy_eV_TO2 = 0.029679

_iza_sc_FrameworkDensity = 16.398058

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6
4.6.4.6.4.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 17 9.835157176 12.608835378 0.249653589 0.284534813 0.127979363 0.215706824 0.372074188 0.133411426 0.175087363 0.366467349 0.324126415 0.365208028 0.167368431 0.276372858 0.134787037 0.333019552 0.224940374 0.029679495
# Graph Descriptor
# 123
# 3
# 2 18 19 
# 6
# 0 0 1
# 0 0 2
# 1 5 1
# 1 14 1
# 2 4 2
# 2 9 2

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123_3_536 Dupes Run TOTOPOL

CIF file