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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_259820_bgbmin.cif
# energy = 0.738057
#FD = 21.09 T-atoms/1000 Angstroms^3

_cell_length_a           4.6808
_cell_length_b           5.2722
_cell_length_c           11.5321
_cell_angle_alpha        90.0000
_cell_angle_beta         88.4517
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01743 0.24967 0.08047
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.31676 0.24797 0.14729
O O_12_2 0.24609 0.24199 0.32672
Si Si2 0.50000 0.37242 0.25000

_iza_sc_Energy_eV_TO2 = 0.738057

_iza_sc_FrameworkDensity = 21.090519

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 4.680813305 5.272198282 11.532129705 1.543773685 0.017428540 0.249672388 0.080468910 0.372419814 0.316759773 0.247968237 0.147294170 0.246089933 0.241990722 0.326717066 0.738056691
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 9 0
# 0 11 0
# 0 0 1
# 0 3 1

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13_2_259820 Dupes Run TOTOPOL

CIF file