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CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_94476_bgbmin.cif
# energy = 0.253400
#FD = 20.08 T-atoms/1000 Angstroms^3

_cell_length_a           7.2196
_cell_length_b           7.2196
_cell_length_c           15.2883
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.26854 0.04771
O O_11_1 0.00000 0.50000 0.05023
O O_11_2 0.18676 0.18672 0.00002
O O_12_1 0.00000 0.17989 0.14514
Si Si2 0.29988 0.50038 0.25000
O O_22_1 0.50000 0.50000 0.20128
O O_22_2 0.18892 0.68892 0.25000
O O_22_3 0.18746 0.31254 0.25000

_iza_sc_Energy_eV_TO2 = 0.253400

_iza_sc_FrameworkDensity = 20.078949

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 7.219555369 15.288261326 0.000000000 0.268540242 0.047708670 0.299876793 0.500380906 0.249999995 0.050233945 0.186761417 0.186715572 0.000023038 0.000001072 0.179888894 0.145135829 0.201281536 0.688916325 0.312535235 0.253400019
# Graph Descriptor
# 118
# 2
# 0 0 
# 6
# 0 4 0
# 0 9 0
# 0 21 1
# 1 7 1
# 1 19 1
# 1 21 1

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118_2_94476 Dupes Run TOTOPOL

CIF file