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CIF file

# This CIF file was created by TO_anneal version 1.007

data_208_1_54_bgbmin.cif
# energy = 4.432578
#FD = 32.77 T-atoms/1000 Angstroms^3

_cell_length_a           9.0140
_cell_length_b           9.0140
_cell_length_c           9.0140
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 3 2'
_symmetry_Int_Tables_number 208

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10867 0.38745 0.02928
O O_11_1 0.50000 0.11567 0.00000
O O_11_2 0.24452 0.00000 0.00000
O O_11_3 0.35588 0.25000 0.14412
O O_11_4 0.25000 0.40491 -0.09509

_iza_sc_Energy_eV_TO2 = 4.432578

_iza_sc_FrameworkDensity = 32.768846

_iza_sc_avgTD10 = 1290.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 71 117 155 226 285 357 458 546 636 770 855

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.9_{7}.6_{2}.9_{2}

#MMJT_TO_anneal_parms 8 9.013982229 0.108666288 0.387446365 0.029276835 0.115672506 0.244521318 0.144123251 -0.095093293 4.432578245
# Graph Descriptor
# 208
# 1
# 0 
# 4
# 0 2 0
# 0 5 0
# 0 21 0
# 0 25 0

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208_1_54 Dupes Run TOTOPOL

CIF file