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CIF file

# This CIF file was created by TO_anneal version 1.007

data_220_1_23_bgbmin.cif
# energy = 0.046757
#FD = 22.83 T-atoms/1000 Angstroms^3

_cell_length_a           12.8115
_cell_length_b           12.8115
_cell_length_c           12.8115
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 3 d'
_symmetry_Int_Tables_number 220

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38096 0.34788 0.07883
O O_11_1 0.36054 0.25000 0.15466
O O_11_2 0.29341 0.43414 0.11190

_iza_sc_Energy_eV_TO2 = 0.046757

_iza_sc_FrameworkDensity = 22.826686

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540

loop_
_iza_sc_VertexSymbols
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 10 12.811484507 0.380963518 0.347881362 0.078826811 0.360539460 0.250000001 0.154663059 0.293414897 0.434141614 0.111895299 0.046756652
# Graph Descriptor
# 220
# 1
# 0 
# 2
# 0 14 0
# 0 22 0

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220_1_23 Dupes Run TOTOPOL

CIF file