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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_599466_bgbmin.cif
# energy = 0.762974
#FD = 28.68 T-atoms/1000 Angstroms^3

_cell_length_a           6.3150
_cell_length_b           6.3150
_cell_length_c           20.9866
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20255 0.41486 0.06100
O O_11_1 0.00000 0.50000 0.02869
O O_11_2 0.16397 0.25000 0.12500
O O_11_3 0.31833 0.31833 0.00000
O O_12_1 0.26840 0.65715 0.07045
Si Si2 0.41117 0.75000 0.12500
O O_22_1 0.50000 1.00000 0.10399

_iza_sc_Energy_eV_TO2 = 0.762974

_iza_sc_FrameworkDensity = 28.676299

_iza_sc_avgTD10 = 1678.333

loop_
_iza_sc_CoordinationSequence
1 4 12 30 61 99 150 216 289 373 468 572 682 803 934 1072 
1 4 12 28 58 90 144 202 276 360 454 554 668 788 912 1048

loop_
_iza_sc_VertexSymbols
5.7.5.7.5.7_{2}
5.5.5.5.7.7

#MMJT_TO_anneal_parms 13 6.314989393 20.986638757 0.202551136 0.414858787 0.060998459 0.411169663 0.028689661 0.163967489 0.318326563 0.268404517 0.657152137 0.070449221 0.103987419 0.762973575
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 4 0
# 0 13 0
# 0 15 0
# 0 0 1
# 1 7 1

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98_2_599466 Dupes Run TOTOPOL

CIF file