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CIF file

# This CIF file was created by TO_anneal version 1.007

data_102_1_3_bgbmin.cif
# energy = 2.131391
#FD = 27.38 T-atoms/1000 Angstroms^3

_cell_length_a           7.9052
_cell_length_b           7.9052
_cell_length_c           4.6761
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 n m'
_symmetry_Int_Tables_number 102

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14731 0.39359 0.00000
O O_11_1 0.00000 0.50000 0.14172
O O_11_2 0.07912 0.32406 0.66502
O O_11_3 0.23946 0.23946 0.17558

_iza_sc_Energy_eV_TO2 = 2.131391

_iza_sc_FrameworkDensity = 27.376508

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 10 7.905202282 4.676123369 0.147314065 0.393593022 0.141720323 0.079119343 0.324057476 0.665020816 0.239456287 0.175582103 2.131390503
# Graph Descriptor
# 102
# 1
# 0 
# 3
# 0 6 0
# 0 12 0
# 0 34 0

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102_1_3 Dupes Run TOTOPOL

CIF file