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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_630_bgbmin.cif
# energy = 0.285456
#FD = 15.41 T-atoms/1000 Angstroms^3

_cell_length_a           10.8399
_cell_length_b           8.9822
_cell_length_c           7.9259
_cell_angle_alpha        90.0000
_cell_angle_beta         137.7219
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20949 0.17981 0.21024
O O_11_1 0.00000 0.24030 1.00000
O O_11_2 0.20482 0.00000 0.20780
O O_12_1 0.30908 0.23558 0.12618
O O_12_2 0.31231 0.23726 0.49033
Si Si2 0.49821 0.33313 0.31077
O O_22_1 0.50000 0.36732 0.50000
O O_22_2 0.49720 0.50000 0.21664

_iza_sc_Energy_eV_TO2 = 0.285456

_iza_sc_FrameworkDensity = 15.409614

_iza_sc_avgTD10 = 207.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 14 19 23 26 30 33 37 42 45 48 52 56 
1 4 7 12 16 18 22 26 30 34 38 40 44 50 52 56

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.8_{2}.6_{2}.8_{2}
3.8_{2}.3.8_{2}.4.6_{2}

#MMJT_TO_anneal_parms 22 10.839897898 8.982176313 7.925935794 2.403700018 0.209494075 0.179814447 0.210237130 0.498205423 0.333128609 0.310768061 0.240302183 0.204815497 0.207804009 0.309075875 0.235584034 0.126178198 0.312305759 0.237257779 0.490334044 0.367317883 0.497204504 0.216635277 0.285456006
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 7 1
# 1 7 1
# 1 24 1

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10_2_630 Dupes Run TOTOPOL

CIF file