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CIF file

# This CIF file was created by TO_anneal version 1.007

data_199_1_28_bgbmin.cif
# energy = 2.982695
#FD = 21.24 T-atoms/1000 Angstroms^3

_cell_length_a           10.4150
_cell_length_b           10.4150
_cell_length_c           10.4150
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16413 0.21542 0.01113
O O_11_1 0.25000 0.00000 0.00000
O O_11_2 0.25000 0.34354 0.00000
O O_11_3 0.13120 0.24992 0.13120

_iza_sc_Energy_eV_TO2 = 2.982695

_iza_sc_FrameworkDensity = 21.243754

_iza_sc_avgTD10 = 697.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 89 112 150 196 229 260 324 390 425

loop_
_iza_sc_VertexSymbols
3.14_{75}.4.4.14_{30}.14_{30}

#MMJT_TO_anneal_parms 9 10.415017304 0.164133038 0.215418372 0.011127064 0.000000971 0.343543944 0.131198704 0.249923007 0.131198674 2.982695316
# Graph Descriptor
# 199
# 1
# 0 
# 3
# 0 5 0
# 0 9 0
# 0 13 0

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199_1_28 Dupes Run TOTOPOL

CIF file