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CIF file

# This CIF file was created by TO_anneal version 1.007

data_210_1_419_bgbmin.cif
# energy = 2.127386
#FD = 24.47 T-atoms/1000 Angstroms^3

_cell_length_a           15.7710
_cell_length_b           15.7710
_cell_length_c           15.7710
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 41 3 2'
_symmetry_Int_Tables_number 210

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20482 -0.06681 0.06682
O O_11_1 0.31392 0.09189 0.09192
O O_11_2 0.28195 -0.03195 0.12500
O O_11_3 0.28193 0.12500 -0.03193

_iza_sc_Energy_eV_TO2 = 2.127386

_iza_sc_FrameworkDensity = 24.473377

_iza_sc_avgTD10 = 1234.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 69 110 172 198 268 341 427 471 592 692 796

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.9.9

#MMJT_TO_anneal_parms 9 15.770995645 0.204817077 -0.066809821 0.066823413 0.313918042 0.091885594 0.091918017 -0.031945044 -0.031926668 2.127385822
# Graph Descriptor
# 210
# 1
# 0 
# 3
# 0 8 0
# 0 23 0
# 0 36 0

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210_1_419 Dupes Run TOTOPOL

CIF file