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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_570932_bgbmin.cif
# energy = 0.969782
#FD = 19.84 T-atoms/1000 Angstroms^3

_cell_length_a           5.6967
_cell_length_b           5.6967
_cell_length_c           37.2666
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26310 0.11013 0.03174
O O_11_1 0.00000 1.00000 0.03163
O O_11_2 0.50000 1.00000 0.01734
O O_11_3 0.30691 0.30691 0.00000
O O_12_1 0.30340 0.10432 0.07472
Si Si2 0.50000 1.00000 0.10196
O O_22_1 0.50000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.969782

_iza_sc_FrameworkDensity = 19.844561

_iza_sc_avgTD10 = 1050.000

loop_
_iza_sc_CoordinationSequence
1 4 9 21 42 66 97 131 177 225 271 331 401 471 527 618 
1 4 10 24 42 65 100 136 176 218 286 337 388 460 560 628

loop_
_iza_sc_VertexSymbols
3.4.8.8_{3}.8_{3}.8_{3}
3.8_{4}.8_{3}.8_{3}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 13 5.696721570 37.266598675 0.263097795 0.110129197 0.031736251 0.101960107 0.031630296 0.017343195 0.306911110 0.303400494 0.104324354 0.074718516 0.499999970 0.969781741
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 3 0
# 0 6 0
# 0 15 0
# 0 2 1
# 1 11 1

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98_2_570932 Dupes Run TOTOPOL

CIF file