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CIF file

# This CIF file was created by TO_anneal version 1.007

data_136_1_3_bgbmin.cif
# energy = 0.000222
#FD = 19.96 T-atoms/1000 Angstroms^3

_cell_length_a           9.5759
_cell_length_b           9.5759
_cell_length_c           8.7397
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m n m'
_symmetry_Int_Tables_number 136

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10836 0.33174 0.17417
O O_11_1 0.13283 0.38444 0.00000
O O_11_2 0.17880 0.44224 0.29170
O O_11_3 0.17955 0.17955 0.19693

_iza_sc_Energy_eV_TO2 = 0.000222

_iza_sc_FrameworkDensity = 19.964779

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 12 9.575910260 8.739676010 0.108364955 0.331740082 0.174170841 0.132826653 0.384439056 0.178796344 0.442242301 0.291703973 0.179545103 0.196927207 0.000222474
# Graph Descriptor
# 136
# 1
# 0 
# 3
# 0 28 0
# 0 31 0
# 0 44 0

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136_1_3 Dupes Run TOTOPOL

CIF file