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CIF file

# This CIF file was created by TO_anneal version 1.007

data_128_1_3_bgbmin.cif
# energy = 0.007004
#FD = 19.30 T-atoms/1000 Angstroms^3

_cell_length_a           9.3089
_cell_length_b           9.3089
_cell_length_c           9.5667
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m n c'
_symmetry_Int_Tables_number 128

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08753 0.21549 0.16618
O O_11_1 0.18523 0.07822 0.20816
O O_11_2 0.14421 0.35579 0.25000
O O_11_3 0.09945 0.24484 0.00000

_iza_sc_Energy_eV_TO2 = 0.007004

_iza_sc_FrameworkDensity = 19.300352

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 11 9.308850963 9.566709701 0.087530124 0.215487122 0.166183193 0.185227571 0.078217762 0.208159323 0.355785598 0.099450707 0.244836907 0.007003750
# Graph Descriptor
# 128
# 1
# 0 
# 3
# 0 5 0
# 0 17 0
# 0 22 0

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128_1_3 Dupes Run TOTOPOL

CIF file