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CIF file

# This CIF file was created by TO_anneal version 1.007

data_82_1_16_bgbmin.cif
# energy = 1.360609
#FD = 33.03 T-atoms/1000 Angstroms^3

_cell_length_a           5.9692
_cell_length_b           5.9692
_cell_length_c           6.7984
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4'
_symmetry_Int_Tables_number 82

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23131 0.18356 0.14587
O O_11_1 0.27361 0.00000 0.00000
O O_11_2 0.20594 0.00000 0.32672

_iza_sc_Energy_eV_TO2 = 1.360609

_iza_sc_FrameworkDensity = 33.025190

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 11 5.969249124 6.798377185 0.231309204 0.183556037 0.145868351 0.273612605 0.000000032 0.000000002 0.205944610 0.000000004 0.326719870 1.360608609
# Graph Descriptor
# 82
# 1
# 0 
# 2
# 0 15 0
# 0 19 0

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82_1_16 Dupes Run TOTOPOL

CIF file