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CIF file

# This CIF file was created by TO_anneal version 1.009

data_129_2_25_bgbmin.cif
# energy = 0.010104
#FD = 18.35 T-atoms/1000 Angstroms^3

_cell_length_a           12.8483
_cell_length_b           12.8483
_cell_length_c           10.5647
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n m m:1'
_symmetry_Int_Tables_number 129

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20519 0.11743 0.12499
O O_11_1 0.13414 0.13414 0.00000
O O_11_2 0.25141 0.00000 0.12518
O O_11_3 0.30031 0.19969 0.12464
O O_12_1 0.13449 0.13450 0.25000
Si Si2 0.11743 0.20520 0.37501
O O_22_1 0.13415 0.13415 0.50000
O O_22_2 0.00000 0.25142 0.37482
O O_22_3 0.19969 0.30031 0.37533

_iza_sc_Energy_eV_TO2 = 0.010104

_iza_sc_FrameworkDensity = 18.348381

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 21 12.848340488 10.564723785 0.205190934 0.117426208 0.124992764 0.117426734 0.205195317 0.375006013 0.134144013 0.251407531 0.125179149 0.199686352 0.124637153 0.134493659 0.134497833 0.250001836 0.134149330 0.251417599 0.374823835 0.300305442 0.375332488 0.010104199
# Graph Descriptor
# 129
# 2
# 0 0 
# 7
# 0 16 0
# 0 38 0
# 0 42 0
# 0 0 1
# 1 17 1
# 1 40 1
# 1 42 1

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129_2_25 Dupes Run TOTOPOL

CIF file