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CIF file

# This CIF file was created by TO_anneal version 1.009

data_135_2_12376_bgbmin.cif
# energy = 0.522161
#FD = 30.50 T-atoms/1000 Angstroms^3

_cell_length_a           9.7838
_cell_length_b           9.7838
_cell_length_c           5.4807
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m b c'
_symmetry_Int_Tables_number 135

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22573 0.47233 0.00000
O O_12_1 0.24008 0.30646 0.00000
O O_12_2 0.40141 0.08348 0.00000
O O_12_3 0.30193 0.50000 0.25000
Si Si2 0.41531 0.25337 0.00000

_iza_sc_Energy_eV_TO2 = 0.522161

_iza_sc_FrameworkDensity = 30.497964

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 13 9.783790310 5.480685206 0.225732963 0.472328394 0.415313954 0.253370188 0.240076948 0.306457793 0.401409546 0.083477510 0.301932981 0.499999449 0.249999098 0.522160696
# Graph Descriptor
# 135
# 2
# 10 10 
# 3
# 0 0 1
# 0 5 1
# 0 20 1

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135_2_12376 Dupes Run TOTOPOL

CIF file