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CIF file

# This CIF file was created by TO_anneal version 1.009

data_122_2_70895_bgbmin.cif
# energy = 0.483772
#FD = 22.66 T-atoms/1000 Angstroms^3

_cell_length_a           9.6424
_cell_length_b           9.6424
_cell_length_c           15.1863
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10223 0.16701 0.03415
O O_11_1 0.15854 0.00905 0.04723
O O_11_2 0.05036 0.25000 0.12500
O O_12_1 0.23544 0.76094 0.00007
Si Si2 0.34987 0.66212 0.03276
O O_22_1 0.50000 0.69811 0.00001
O O_22_2 0.34067 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.483772

_iza_sc_FrameworkDensity = 22.663428

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 9.642433606 15.186268222 0.102225878 0.167012479 0.034153645 0.349870076 0.662123533 0.032764282 0.158540484 0.009045925 0.047232346 0.050355791 0.235439037 0.760941452 0.000069311 0.499997708 0.698106707 0.000009550 0.340668488 0.483772182
# Graph Descriptor
# 122
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 15 1
# 1 10 1
# 1 22 1

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122_2_70895 Dupes Run TOTOPOL

CIF file