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CIF file

# This CIF file was created by TO_anneal version 1.006

data_113_2_981_bgbmin.cif
# energy = 0.338495
#FD = 23.87 T-atoms/1000 Angstroms^3

_cell_length_a           8.1399
_cell_length_b           8.1399
_cell_length_c           6.3225
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21818 0.00000 0.37724
O O_11_1 0.16244 0.10770 0.57935
O O_11_2 0.10503 0.39497 0.61846
O O_12_1 0.15330 0.06102 0.14553
Si Si2 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.338495

_iza_sc_FrameworkDensity = 23.870690

_iza_sc_avgTD10 = 786.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 13 8.139943404 6.322549708 0.218183003 0.000000004 0.377244055 0.162440627 0.107701225 0.579348983 0.394973894 0.618462601 0.153300226 0.061018791 0.145529309 0.338495155
# Graph Descriptor
# 113
# 2
# 0 6 
# 3
# 0 13 0
# 0 39 0
# 0 2 1

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113_2_981 Dupes Run TOTOPOL

CIF file