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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_666_bgbmin.cif
# energy = 2.643172
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.0362
_cell_length_b           5.0362
_cell_length_c           9.4623
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27708 0.27708 0.61267
O O_11_1 0.33092 0.00000 0.25000
O O_11_2 0.50000 0.20785 0.50000
O O_11_3 0.50000 0.26562 1.00000
O O_11_4 0.50000 0.50000 0.37500

_iza_sc_Energy_eV_TO2 = 2.643172

_iza_sc_FrameworkDensity = 33.333286

_iza_sc_avgTD10 = 1168.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 67 104 146 198 255 322 392 472 557 652 750

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8

#MMJT_TO_anneal_parms 9 5.036242418 9.462341348 0.277080295 0.277080289 0.612666891 0.330916321 0.207850651 0.265617792 0.499999636 2.643171867
# Graph Descriptor
# 91
# 1
# 0 
# 4
# 0 18 0
# 0 21 0
# 0 26 0
# 0 32 0

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91a_1_666 Dupes Run TOTOPOL

CIF file