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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_550_bgbmin.cif
# energy = 0.864079
#FD = 24.37 T-atoms/1000 Angstroms^3

_cell_length_a           7.6980
_cell_length_b           10.9558
_cell_length_c           6.9889
_cell_angle_alpha        90.0000
_cell_angle_beta         146.1613
_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 0.24424 0.13233 0.40781
O O_11_1 0.00000 0.14042 1.00000
O O_11_2 0.50000 0.10957 0.50000
O O_11_3 0.21687 0.00000 0.49901
O O_12_1 0.44495 0.24999 0.69343
Si Si2 0.31679 0.36769 0.15324
O O_22_1 0.00000 0.35966 1.00000
O O_22_2 0.50000 0.39041 0.50000
O O_22_3 0.34209 0.50000 0.05991

_iza_sc_Energy_eV_TO2 = 0.864079

_iza_sc_FrameworkDensity = 24.373398

_iza_sc_avgTD10 = 281.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 20 25 31 36 41 47 52 57 63 68 73 79 
1 4 9 15 20 25 31 36 41 47 52 57 63 68 73 79

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.6_{2}.8_{2}
4.4.4.6_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 21 7.697993248 10.955785373 6.988911675 2.550996229 0.244240013 0.132333691 0.407809428 0.316794824 0.367688412 0.153238727 0.140420313 0.109566924 0.216868357 0.499014812 0.444946420 0.249990749 0.693425780 0.359659658 0.390411864 0.342088677 0.059905161 0.864078615
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 21 0
# 0 7 1
# 1 3 1
# 1 7 1
# 1 24 1

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10_2_550 Dupes Run TOTOPOL

CIF file