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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_918_bgbmin.cif
# energy = 3.888291
#FD = 24.86 T-atoms/1000 Angstroms^3

_cell_length_a           12.4514
_cell_length_b           12.4514
_cell_length_c           12.4514
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.14710 -0.03996 0.01491
O O_11_1 -0.02340 -0.07141 0.04867
O O_11_2 -0.29934 -0.04934 0.12500
O O_11_3 -0.12500 0.12500 0.37500

_iza_sc_Energy_eV_TO2 = 3.888291

_iza_sc_FrameworkDensity = 24.864748

_iza_sc_avgTD10 = 414.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.20_{107}

#MMJT_TO_anneal_parms 9 12.451424991 -0.147102963 -0.039964445 0.014909532 -0.023397040 -0.071413423 0.048671018 -0.049340954 0.374999977 3.888290704
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 5 0
# 0 23 0
# 0 39 0

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214_1_918 Dupes Run TOTOPOL

CIF file