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CIF file

# This CIF file was created by TO_anneal version 1.009

data_138_2_17362_bgbmin.cif
# energy = 0.009306
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           13.4843
_cell_length_b           13.4843
_cell_length_c           9.1632
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09642 0.23419 0.16585
O O_11_1 0.13623 0.13623 0.25000
O O_11_2 0.18263 0.31737 0.16317
O O_12_1 0.06625 0.20514 0.00001
O O_12_2 0.00000 0.27762 0.75003
Si Si2 0.09643 0.23421 0.83419
O O_22_1 0.13630 0.13630 0.75000
O O_22_2 0.18257 0.31743 0.83683

_iza_sc_Energy_eV_TO2 = 0.009306

_iza_sc_FrameworkDensity = 19.206441

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 13.484321499 9.163151719 0.096416372 0.234193065 0.165849406 0.096434309 0.234206034 0.834194961 0.136234007 0.317374775 0.163165957 0.066253151 0.205139198 0.000012650 0.000002006 0.277615362 0.750032269 0.136295138 0.317428537 0.836827759 0.009306161
# Graph Descriptor
# 138
# 2
# 0 0 
# 6
# 0 13 0
# 0 31 0
# 0 2 1
# 0 30 1
# 1 14 1
# 1 31 1

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138_2_17362 Dupes Run TOTOPOL

CIF file