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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_86422_bgbmin.cif
# energy = 0.974973
#FD = 29.21 T-atoms/1000 Angstroms^3

_cell_length_a           6.3591
_cell_length_b           8.2353
_cell_length_c           10.6673
_cell_angle_alpha        90.0000
_cell_angle_beta         78.6382
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12857 0.06721 0.11684
O O_11_1 0.00000 0.14661 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.34118 0.19085 0.08296
O O_12_2 0.32482 0.39349 0.32923
Si Si2 0.43505 0.22786 0.37209
O O_22_1 0.50000 0.10031 0.25000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.974973

_iza_sc_FrameworkDensity = 29.213631

_iza_sc_avgTD10 = 1212.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 73 111 154 204 261 325 395 472 556 647 744 
1 4 11 24 44 73 111 154 204 261 325 395 472 556 647 744

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.6_{2}
4.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 18 6.359071620 8.235339480 10.667305686 1.372495016 0.128573059 0.067211524 0.116844499 0.435054191 0.227862721 0.372091278 0.146606499 0.341181209 0.190854249 0.082960440 0.324823217 0.393488903 0.329225961 0.100309766 0.974973407
# Graph Descriptor
# 15
# 2
# 0 0 
# 6
# 0 5 0
# 0 9 0
# 0 6 1
# 0 8 1
# 1 6 1
# 1 18 1

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15_2_86422 Dupes Run TOTOPOL

CIF file