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CIF file

# This CIF file was created by TO_anneal version 1.007

data_122_1_40_bgbmin.cif
# energy = 3.774965
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.1634
_cell_length_b           5.1634
_cell_length_c           18.0038
_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 0.00000 0.76253 0.07484
O O_11_1 0.23215 0.18780 0.00108
O O_11_2 0.22055 0.99985 0.12500

_iza_sc_Energy_eV_TO2 = 3.774965

_iza_sc_FrameworkDensity = 33.333296

_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 5.163437795 18.003785033 0.000002170 0.762526132 0.074835633 0.232145007 0.187796288 0.001082983 0.220551447 0.999854567 0.124999355 3.774965098
# Graph Descriptor
# 122
# 1
# 0 
# 2
# 0 12 0
# 0 17 0

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122_1_40 Dupes Run TOTOPOL

CIF file