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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_18636_bgbmin.cif
# energy = 0.919330
#FD = 29.86 T-atoms/1000 Angstroms^3

_cell_length_a           5.8650
_cell_length_b           11.2018
_cell_length_c           8.1560
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21423 0.11996 0.10383
O O_11_1 0.00000 0.11926 0.25000
O O_11_2 0.18154 0.00000 0.00000
O O_12_1 0.21743 0.24831 0.01963
O O_12_2 0.50000 0.11072 0.40166
Si Si2 0.13691 0.38151 0.06638
O O_22_1 0.00000 0.39113 0.25000
O O_22_2 0.27026 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.919330

_iza_sc_FrameworkDensity = 29.859853

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 19 5.864953844 11.201846233 8.156016716 0.214232951 0.119961245 0.103827285 0.136905566 0.381508493 0.066377970 0.119263722 0.181539198 0.217432061 0.248305774 0.019628673 0.499999944 0.110722689 0.401663877 0.391133514 0.270256738 0.919329537
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 0 1
# 0 23 1
# 1 15 1
# 1 21 1

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20_2_18636 Dupes Run TOTOPOL

CIF file