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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_14424_bgbmin.cif
# energy = 0.044419
#FD = 16.71 T-atoms/1000 Angstroms^3

_cell_length_a           12.6504
_cell_length_b           12.6504
_cell_length_c           8.9725
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12569 0.12569 0.50000
O O_11_1 0.00000 0.14792 0.50000
O O_14_1 0.17702 0.17702 0.35138
Si Si2 0.37505 0.37505 0.50000
O O_22_1 0.35232 0.50000 0.50000
O O_24_1 0.32357 0.32357 0.35276
Si Si3 0.12152 0.37185 0.00000
O O_33_1 0.00000 0.33204 0.00000
O O_33_2 0.12466 0.50000 0.00000
O O_34_1 0.17928 0.32801 0.14791
Si Si4 0.25134 0.25134 0.24956

_iza_sc_Energy_eV_TO2 = 0.044419

_iza_sc_FrameworkDensity = 16.714453

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 19 12.650385403 8.972460412 0.125693834 0.375046038 0.121515435 0.371849905 0.251337427 0.249558685 0.147924226 0.177019982 0.351381101 0.352322779 0.323570176 0.352756726 0.332040476 0.124662720 0.179276661 0.328013658 0.147909279 0.044419131
# Graph Descriptor
# 123
# 4
# 9 9 16 20 
# 7
# 0 4 0
# 0 0 3
# 1 5 1
# 1 0 3
# 2 8 2
# 2 14 2
# 2 0 3

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123_4_14424 Dupes Run TOTOPOL

CIF file