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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_577_bgbmin.cif
# energy = 0.496646
#FD = 20.32 T-atoms/1000 Angstroms^3

_cell_length_a           13.3187
_cell_length_b           13.3187
_cell_length_c           13.3187
_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 -0.23512 0.09783 0.28598
O O_11_1 -0.16400 0.00000 0.25000
O O_11_2 -0.09945 -0.05389 0.05440
O O_11_3 -0.29755 -0.04755 0.12500

_iza_sc_Energy_eV_TO2 = 0.496646

_iza_sc_FrameworkDensity = 20.316892

_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_{131}

#MMJT_TO_anneal_parms 9 13.318684203 -0.235123752 0.097825187 0.285982894 -0.164003586 -0.099445807 -0.053894991 0.054401594 -0.047550373 0.496645864
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 4 0
# 0 11 0
# 0 22 0

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214_1_577 Dupes Run TOTOPOL

CIF file