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CIF file

# This CIF file was created by TO_anneal version 1.006

data_113_2_969_bgbmin.cif
# energy = 0.939383
#FD = 20.08 T-atoms/1000 Angstroms^3

_cell_length_a           10.3782
_cell_length_b           10.3782
_cell_length_c           4.6234
_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 0.13926 0.14048 0.00000
O O_11_1 0.19099 0.00194 0.06295
O O_11_2 0.24931 0.25069 0.00001
O O_12_1 0.11148 0.07929 0.67660
Si Si2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.939383

_iza_sc_FrameworkDensity = 20.081699

_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 10.378150824 4.623379983 0.139264372 0.140478995 0.000000794 0.190990486 0.001937330 0.062947337 0.250692005 0.000006000 0.111481147 0.079291970 0.676596491 0.939383137
# Graph Descriptor
# 113
# 2
# 0 5 
# 3
# 0 12 0
# 0 36 0
# 0 2 1

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113_2_969 Dupes Run TOTOPOL

CIF file