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CIF file

# This CIF file was created by TO_anneal version 1.006

data_113_2_605_bgbmin.cif
# energy = 0.388616
#FD = 24.35 T-atoms/1000 Angstroms^3

_cell_length_a           8.6768
_cell_length_b           8.6768
_cell_length_c           8.7268
_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 0.23876 0.00000 0.07261
O O_11_1 0.14511 0.14026 0.00000
O O_11_2 0.09657 0.40343 0.97898
O O_12_1 0.22145 0.01048 0.25639
Si Si2 0.04713 0.21926 0.56825
O O_22_1 0.17979 0.09148 0.54789
O O_22_2 0.11412 0.38588 0.52351

_iza_sc_Energy_eV_TO2 = 0.388616

_iza_sc_FrameworkDensity = 24.352862

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 21 8.676761932 8.726791687 0.238760072 0.000000547 0.072611922 0.047132060 0.219256590 0.568249008 0.145108101 0.140259360 0.000000702 0.403425960 0.978977212 0.221449848 0.010478638 0.256393118 0.179791457 0.091484465 0.547887508 0.385881480 0.523511180 0.388615747
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 12 0
# 0 39 0
# 0 13 1
# 1 13 1
# 1 36 1

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113_2_605 Dupes Run TOTOPOL

CIF file