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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_41563_bgbmin.cif
# energy = 0.547083
#FD = 31.79 T-atoms/1000 Angstroms^3

_cell_length_a           4.9425
_cell_length_b           7.4710
_cell_length_c           12.0275
_cell_angle_alpha        90.0000
_cell_angle_beta         145.4833
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48728 0.10727 0.21079
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.07872 0.02851 0.66367
O O_12_2 0.46848 0.19353 0.33239
O O_12_3 0.72191 0.24999 0.20777
Si Si2 0.19500 0.14877 0.81195
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.547083

_iza_sc_FrameworkDensity = 31.788731

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897 
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 19 4.942544779 7.471016493 12.027461730 2.539162033 0.487280615 0.107265177 0.210786407 0.194997299 0.148774550 0.811952074 0.078715951 0.028508504 0.663674688 0.468480450 0.193529099 0.332385118 0.721913039 0.249994539 0.207770626 0.547082922
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 13 1
# 0 19 1
# 0 21 1
# 1 14 1

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14_2_41563 Dupes Run TOTOPOL

CIF file