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CIF file

# This CIF file was created by TO_anneal version 1.007

data_122_1_18_bgbmin.cif
# energy = 0.018457
#FD = 17.44 T-atoms/1000 Angstroms^3

_cell_length_a           7.1619
_cell_length_b           7.1619
_cell_length_c           17.8884
_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 0.50000 0.22076 0.03545
O O_11_1 0.50000 1.00000 0.01638
O O_11_2 0.31492 0.31492 0.00000
O O_11_3 0.50000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.018457

_iza_sc_FrameworkDensity = 17.437566

_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

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

#MMJT_TO_anneal_parms 10 7.161944891 17.888427982 0.499999763 0.220764515 0.035449628 0.016378820 0.314916128 0.314917525 0.000000000 0.499997642 0.018456735
# Graph Descriptor
# 122
# 1
# 0 
# 3
# 0 6 0
# 0 10 0
# 0 21 0

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122_1_18 Dupes Run TOTOPOL

CIF file