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CIF file

# This CIF file was created by TO_anneal version 1.007

data_68_1_19_bgbmin.cif
# energy = 1.397986
#FD = 30.61 T-atoms/1000 Angstroms^3

_cell_length_a           7.0338
_cell_length_b           9.6572
_cell_length_c           7.6956
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'C c c e:1'
_symmetry_Int_Tables_number 68

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10422 0.10829 0.18037
O O_11_1 0.00000 0.50000 0.19607
O O_11_2 0.00000 0.43680 0.50000
O O_11_3 0.00000 0.25000 0.25000
O O_11_4 0.25000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 1.397986

_iza_sc_FrameworkDensity = 30.608449

_iza_sc_avgTD10 = 1412.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 51 82 126 178 240 307 385 470 565 666 778 897

loop_
_iza_sc_VertexSymbols
4.6.6.8_{5}.6.8_{8}

#MMJT_TO_anneal_parms 8 7.033758394 9.657197044 7.695558116 0.104221920 0.108291006 0.180373842 0.196072232 0.436800891 1.397986119
# Graph Descriptor
# 68
# 1
# 0 
# 4
# 0 2 0
# 0 4 0
# 0 14 0
# 0 15 0

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68_1_19 Dupes Run TOTOPOL

CIF file