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CIF file

# This CIF file was created by TO_anneal version 1.006

data_128_2_7095_bgbmin.cif
# energy = 0.011303
#FD = 18.56 T-atoms/1000 Angstroms^3

_cell_length_a           12.7815
_cell_length_b           12.7815
_cell_length_c           5.2764
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m n c'
_symmetry_Int_Tables_number 128

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11744 0.29533 0.00000
O O_11_1 0.13296 0.36704 0.25000
O O_12_1 0.20153 0.20154 0.00000
O O_12_2 0.24714 0.00001 0.00000
Si Si2 0.29533 0.11745 0.00000
O O_22_1 0.36703 0.13297 0.25000

_iza_sc_Energy_eV_TO2 = 0.011303

_iza_sc_FrameworkDensity = 18.561644

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 12 12.781502745 5.276424296 0.117437387 0.295333745 0.295326122 0.117449816 0.367039777 0.201526070 0.201538145 0.247138193 0.000005465 0.132968749 0.011303315
# Graph Descriptor
# 128
# 2
# 10 10 
# 4
# 0 17 0
# 0 0 1
# 0 5 1
# 1 17 1

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128_2_7095 Dupes Run TOTOPOL

CIF file