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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_353150_bgbmin.cif
# energy = 0.854399
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.0472
_cell_length_b           5.0472
_cell_length_c           37.6869
_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 0.08973 0.23138 0.02916
O O_11_1 0.00000 0.50000 0.04974
O O_11_2 0.31188 0.31188 0.00000
O O_11_3 0.16518 0.83482 0.00000
O O_12_1 0.24178 0.01768 0.05918
Si Si2 0.32324 0.78475 0.08905
O O_22_1 0.50000 0.50000 0.07671
O O_22_2 0.50000 1.00000 0.10730
O O_22_3 0.13280 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.854399

_iza_sc_FrameworkDensity = 33.331593

_iza_sc_avgTD10 = 1614.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 50 89 142 199 272 364 449 566 685 825 939 1103 
1 4 10 24 50 93 143 198 273 363 461 570 684 809 957 1110

loop_
_iza_sc_VertexSymbols
4.7_{2}.6.7.6.7
4.6.4.7_{2}.7_{2}.12_{36}

#MMJT_TO_anneal_parms 17 5.047211524 37.686941526 0.089733314 0.231381325 0.029158466 0.323236804 0.784746285 0.089047813 0.049743236 0.311876815 0.834817575 0.241779369 0.017677659 0.059180010 0.076708667 0.107295691 0.132795718 0.854399023
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 4 0
# 0 15 0
# 0 19 0
# 0 2 1
# 1 7 1
# 1 8 1
# 1 14 1

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98_2_353150 Dupes Run TOTOPOL

CIF file