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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_782_bgbmin.cif
# energy = 0.340417
#FD = 25.04 T-atoms/1000 Angstroms^3

_cell_length_a           12.0690
_cell_length_b           12.0690
_cell_length_c           4.3862
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20207 0.11749 0.40942
O O_11_1 0.29566 0.20434 0.30550
O O_12_1 0.08188 0.14496 0.27619
O O_12_2 0.18799 0.14014 0.78003
O O_12_3 0.24058 0.00007 0.24176
Si Si2 0.10523 0.21860 0.00000
O O_22_1 0.16051 0.33949 0.08081

_iza_sc_Energy_eV_TO2 = 0.340417

_iza_sc_FrameworkDensity = 25.042947

_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 21 12.068992809 4.386241087 0.202073722 0.117485700 0.409418155 0.105225868 0.218601853 0.000003101 0.204344804 0.305501567 0.081883011 0.144959124 0.276191388 0.187990332 0.140136919 0.780026657 0.240580415 0.000069946 0.241758620 0.339488119 0.080812845 0.340417097
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 36 0
# 0 0 1
# 0 1 1
# 0 12 1
# 1 36 1

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113_2_782 Dupes Run TOTOPOL

CIF file