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CIF file

# This CIF file was created by TO_anneal version 1.007

data_145_1_30_bgbmin.cif
# energy = 0.000126
#FD = 27.65 T-atoms/1000 Angstroms^3

_cell_length_a           4.8935
_cell_length_b           4.8935
_cell_length_c           5.2326
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32'
_symmetry_Int_Tables_number 145

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.87337 0.20669 0.00000
O O_11_1 0.61929 0.07832 0.23160
O O_11_2 0.20763 0.25500 0.10173

_iza_sc_Energy_eV_TO2 = 0.000126

_iza_sc_FrameworkDensity = 27.645579

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 10 4.893539285 5.232614850 0.873371879 0.206690592 0.619285178 0.078318136 0.231604929 0.207633771 0.255000146 0.101732482 0.000126126
# Graph Descriptor
# 145
# 1
# 0 
# 2
# 0 12 0
# 0 15 0

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145_1_30 Dupes Run TOTOPOL

CIF file