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CIF file

# This CIF file was created by TO_anneal version 1.009

data_23_2_32446_bgbmin.cif
# energy = 0.966952
#FD = 27.71 T-atoms/1000 Angstroms^3

_cell_length_a           6.9774
_cell_length_b           9.0231
_cell_length_c           9.1705
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 2 2 2'
_symmetry_Int_Tables_number 23

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17362 0.13846 0.08071
O O_11_1 0.50000 0.50000 0.36881
O O_12_1 0.16969 0.26219 0.19022
O O_12_2 0.34834 0.25358 0.42626
O O_12_3 0.39742 0.12657 0.14322
Si Si2 0.00010 0.33909 0.19191
O O_22_1 0.50000 0.00000 0.36853

_iza_sc_Energy_eV_TO2 = 0.966952

_iza_sc_FrameworkDensity = 27.712405

_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 20 6.977407168 9.023145357 9.170515247 0.173616966 0.138462994 0.080705487 0.000102393 0.339093287 0.191908274 0.368813930 0.169693625 0.262190363 0.190220172 0.348338487 0.253582110 0.426264852 0.397417495 0.126570086 0.143221486 0.368532481 0.966951675
# Graph Descriptor
# 23
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 15 1
# 0 25 1
# 1 10 1

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23_2_32446 Dupes Run TOTOPOL

CIF file