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CIF file

# This CIF file was created by TO_anneal version 1.009

data_120_2_59333_bgbmin.cif
# energy = 0.248401
#FD = 22.82 T-atoms/1000 Angstroms^3

_cell_length_a           12.6391
_cell_length_b           12.6391
_cell_length_c           8.7778
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 c 2'
_symmetry_Int_Tables_number 120

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38084 0.27561 0.15129
O O_11_1 0.38287 0.38287 0.25000
O O_12_1 0.00075 0.25843 0.10690
O O_12_2 0.17810 0.32345 0.24883
O O_12_3 0.32077 0.31975 0.00047
Si Si2 0.12098 0.22517 0.15000
O O_22_1 0.11883 0.11883 0.25000

_iza_sc_Energy_eV_TO2 = 0.248401

_iza_sc_FrameworkDensity = 22.820637

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648 
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 19 12.639130402 8.777843209 0.380835332 0.275614337 0.151285352 0.120976528 0.225165555 0.150003476 0.382871322 0.000754010 0.258425491 0.106899696 0.178095266 0.323451094 0.248830271 0.320769060 0.319748485 0.000466910 0.118825707 0.248400671
# Graph Descriptor
# 120
# 2
# 0 0 
# 5
# 0 17 0
# 0 13 1
# 0 17 1
# 0 26 1
# 1 17 1

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120_2_59333 Dupes Run TOTOPOL

CIF file