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CIF file

# This CIF file was created by TO_anneal version 1.009

data_136_2_461_bgbmin.cif
# energy = 0.052859
#FD = 16.90 T-atoms/1000 Angstroms^3

_cell_length_a           9.1353
_cell_length_b           9.1353
_cell_length_c           14.1787
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m n m'
_symmetry_Int_Tables_number 136

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.24487 0.10126
O O_11_1 0.00000 0.32850 0.00000
O O_11_2 0.34575 0.34575 0.38416
O O_11_3 0.13161 0.13161 0.10161
O O_12_1 0.02800 0.35734 0.18501
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.052859

_iza_sc_FrameworkDensity = 16.902376

_iza_sc_avgTD10 = 742.200

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

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 14 9.135286385 14.178749000 0.000000007 0.244874143 0.101260489 0.000000010 0.328504654 0.345746843 0.384160551 0.131613553 0.101611352 0.028000741 0.357337006 0.185011240 0.052859151
# Graph Descriptor
# 136
# 2
# 0 14 
# 4
# 0 28 0
# 0 42 0
# 0 44 0
# 0 0 1

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136_2_461 Dupes Run TOTOPOL

CIF file