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CIF file

# This CIF file was created by TO_anneal version 1.007

data_101_1_3_bgbmin.cif
# energy = 0.212078
#FD = 22.43 T-atoms/1000 Angstroms^3

_cell_length_a           8.1177
_cell_length_b           8.1177
_cell_length_c           5.4137
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 c m'
_symmetry_Int_Tables_number 101

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18731 0.42633 0.00000
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.26794 0.50000 0.25000
O O_11_3 0.22388 0.22388 0.00000

_iza_sc_Energy_eV_TO2 = 0.212078

_iza_sc_FrameworkDensity = 22.425045

_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

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 10 8.117674360 5.413690385 0.187305424 0.426329320 0.000003006 0.267937933 0.499997187 0.249998210 0.223883019 0.000000000 0.212077586
# Graph Descriptor
# 101
# 1
# 0 
# 3
# 0 6 0
# 0 22 0
# 0 34 0

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101_1_3 Dupes Run TOTOPOL

CIF file