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CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_19938_bgbmin.cif
# energy = 0.237026
#FD = 22.17 T-atoms/1000 Angstroms^3

_cell_length_a           4.3987
_cell_length_b           9.0641
_cell_length_c           9.0498
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20174 0.09910 0.14410
O O_11_1 0.00000 0.00000 0.25000
O O_11_2 0.50000 0.11626 0.25000
O O_11_3 0.28523 0.00000 1.00000
O O_12_1 0.00009 0.25018 0.10164
Si Si2 0.20201 0.40113 0.35588
O O_22_1 0.00000 0.50000 0.25000
O O_22_2 0.50000 0.38400 0.25000
O O_22_3 0.28594 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.237026

_iza_sc_FrameworkDensity = 22.171738

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 18 4.398739486 9.064112963 9.049752533 0.201740804 0.099102898 0.144103376 0.202005696 0.401132561 0.355877905 0.000000099 0.116263390 0.285232586 0.000089893 0.250183297 0.101636824 0.499999960 0.384000701 0.285935609 0.237025831
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 13 0
# 0 15 0
# 0 11 1
# 1 11 1
# 1 13 1
# 1 19 1

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17_2_19938 Dupes Run TOTOPOL

CIF file