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CIF file

# This CIF file was created by TO_anneal version 1.006

data_200_2_571_bgbmin.cif
# energy = 0.009805
#FD = 13.30 T-atoms/1000 Angstroms^3

_cell_length_a           13.9356
_cell_length_b           13.9356
_cell_length_c           13.9356
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m -3'
_symmetry_Int_Tables_number 200

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25737 0.25442 0.10592
O O_11_1 0.16609 0.29865 0.16347
O O_11_2 0.22375 0.21945 0.00000
O O_12_1 0.34045 0.33578 0.09444
Si Si2 0.38448 0.38786 0.00000
O O_22_1 0.50000 0.37767 0.00000
O O_22_2 0.35431 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.009805

_iza_sc_FrameworkDensity = 13.302248

_iza_sc_avgTD10 = 773.667

loop_
_iza_sc_CoordinationSequence
1 4 8 17 32 46 71 95 129 166 199 241 309 346 407 476 
1 4 9 18 32 50 70 95 128 166 212 259 296 344 412 467

loop_
_iza_sc_VertexSymbols
3.3.8.8.8.8
3.4.8.8.8.8

#MMJT_TO_anneal_parms 16 13.935604609 0.257369061 0.254421096 0.105922801 0.384483754 0.387863443 0.166093485 0.298649167 0.163465321 0.223753858 0.219447130 0.340452565 0.335775813 0.094437002 0.377667105 0.354312129 0.009805250
# Graph Descriptor
# 200
# 2
# 0 12 
# 5
# 0 11 0
# 0 34 0
# 0 0 1
# 1 6 1
# 1 9 1

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200_2_571 Dupes Run TOTOPOL

CIF file