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CIF file

# This CIF file was created by TO_anneal version 1.009

data_125_2_23643_bgbmin.cif
# energy = 0.009816
#FD = 19.00 T-atoms/1000 Angstroms^3

_cell_length_a           13.5534
_cell_length_b           13.5534
_cell_length_c           9.1679
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n b m:1'
_symmetry_Int_Tables_number 125

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09679 0.23461 0.08379
O O_11_1 0.27647 0.00000 0.00000
O O_11_2 0.13739 0.13739 0.00000
O O_11_3 0.18157 0.31843 0.08528
O O_12_1 0.06762 0.20578 0.24991
Si Si2 0.09678 0.23466 0.41599
O O_22_1 0.27597 0.00000 0.50000
O O_22_2 0.13776 0.13776 0.50000
O O_22_3 0.18092 0.31908 0.41442

_iza_sc_Energy_eV_TO2 = 0.009816

_iza_sc_FrameworkDensity = 19.001221

_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 19 13.553432122 9.167900875 0.096788068 0.234614050 0.083789748 0.096776764 0.234660754 0.415986283 0.276465915 0.137391165 0.318430285 0.085278985 0.067622467 0.205781003 0.249910292 0.275973483 0.137761372 0.319083507 0.414422967 0.009816147
# Graph Descriptor
# 125
# 2
# 0 0 
# 7
# 0 8 0
# 0 16 0
# 0 42 0
# 0 0 1
# 1 9 1
# 1 17 1
# 1 42 1

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125_2_23643 Dupes Run TOTOPOL

CIF file