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CIF file

# This CIF file was created by TO_anneal version 1.007

data_122_1_31_bgbmin.cif
# energy = 3.045367
#FD = 32.62 T-atoms/1000 Angstroms^3

_cell_length_a           5.3122
_cell_length_b           5.3122
_cell_length_c           17.3786
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00005 0.39323 0.05620
O O_11_1 0.26424 0.26213 0.00000
O O_11_2 0.00000 0.71943 0.11512

_iza_sc_Energy_eV_TO2 = 3.045367

_iza_sc_FrameworkDensity = 32.624946

_iza_sc_avgTD10 = 1212.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 48 76 112 154 204 258 320 388 464 544 632 726

loop_
_iza_sc_VertexSymbols
4.10_{16}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 11 5.312245941 17.378562082 0.000050842 0.393234250 0.056199872 0.264244473 0.262134155 0.000000000 0.000000000 0.719431371 0.115118265 3.045367017
# Graph Descriptor
# 122
# 1
# 0 
# 2
# 0 9 0
# 0 17 0

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122_1_31 Dupes Run TOTOPOL

CIF file