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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_104_bgbmin.cif
# energy = 2.161872
#FD = 29.22 T-atoms/1000 Angstroms^3

_cell_length_a           5.9011
_cell_length_b           4.2058
_cell_length_c           4.8779
_cell_angle_alpha        125.9161
_cell_angle_beta         108.4898
_cell_angle_gamma        109.5014
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22459 0.36103 0.52923
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 0.50000 0.50000
O O_11_3 0.50000 0.50000 0.50000
O O_11_4 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 2.161872

_iza_sc_FrameworkDensity = 29.218771

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 9 5.901137294 4.205776182 4.877881406 2.197650826 1.893504487 1.911160472 0.224593365 0.361027237 0.529231795 2.161871616
# Graph Descriptor
# 2
# 1
# 0 
# 4
# 0 9 0
# 0 13 0
# 0 22 0
# 0 26 0

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2_1_104 Dupes Run TOTOPOL

CIF file