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CIF file

# This CIF file was created by TO_anneal version 1.007

data_52_1_11_bgbmin.cif
# energy = 0.002088
#FD = 19.72 T-atoms/1000 Angstroms^3

_cell_length_a           4.9612
_cell_length_b           10.2981
_cell_length_c           7.9395
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29305 0.14578 0.10756
O O_11_1 0.25000 0.00000 0.17970
O O_11_2 0.20543 0.25000 0.25000
O O_11_3 0.60750 0.16635 0.05852

_iza_sc_Energy_eV_TO2 = 0.002088

_iza_sc_FrameworkDensity = 19.722116

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 11 4.961192974 10.298134085 7.939475734 0.293052097 0.145780826 0.107555418 0.179695628 0.205425419 0.607501045 0.166350083 0.058516428 0.002088173
# Graph Descriptor
# 52
# 1
# 0 
# 3
# 0 3 0
# 0 5 0
# 0 14 0

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52_1_11 Dupes Run TOTOPOL

CIF file