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CIF file

# This CIF file was created by TO_anneal version 1.009

data_16_2_138071_bgbmin.cif
# energy = 0.670150
#FD = 29.71 T-atoms/1000 Angstroms^3

_cell_length_a           8.6837
_cell_length_b           8.2881
_cell_length_c           3.7417
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 2'
_symmetry_Int_Tables_number 16

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12336 0.17374 0.28517
O O_11_1 0.00000 0.14254 1.00000
O O_11_2 0.00000 0.29129 0.50000
O O_11_3 0.16934 0.00000 0.50000
O O_12_1 0.24999 0.24999 0.00002
Si Si2 0.37662 0.32628 0.71488
O O_22_1 0.50000 0.20876 0.50000
O O_22_2 0.50000 0.35747 1.00000
O O_22_3 0.33062 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.670150

_iza_sc_FrameworkDensity = 29.707239

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 18 8.683712977 8.288091538 3.741689122 0.123363633 0.173744011 0.285165047 0.376620294 0.326279343 0.714881550 0.142541224 0.291291125 0.169336275 0.249993122 0.249985190 0.000015842 0.208755276 0.357468008 0.330620783 0.670150115
# Graph Descriptor
# 16
# 2
# 0 0 
# 7
# 0 15 0
# 0 16 0
# 0 22 0
# 0 2 1
# 1 19 1
# 1 20 1
# 1 25 1

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16_2_138071 Dupes Run TOTOPOL

CIF file