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CIF file

# This CIF file was created by TO_anneal version 1.009

data_110_2_4626_bgbmin.cif
# energy = 0.470679
#FD = 27.77 T-atoms/1000 Angstroms^3

_cell_length_a           8.3453
_cell_length_b           8.3453
_cell_length_c           16.5488
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 c d'
_symmetry_Int_Tables_number 110

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11311 0.16401 0.00000
O O_11_1 0.50000 0.00000 0.22491
O O_12_1 0.05767 0.25918 0.08484
O O_12_2 0.09459 0.20672 0.24999
O O_12_3 0.30546 0.34506 0.18278
Si Si2 0.00008 0.17048 0.16647
O O_22_1 0.50000 0.50000 0.13785

_iza_sc_Energy_eV_TO2 = 0.470679

_iza_sc_FrameworkDensity = 27.765458

_iza_sc_avgTD10 = 1336.500

loop_
_iza_sc_CoordinationSequence
1 4 11 27 51 80 122 169 225 289 360 438 519 614 718 826 
1 4 11 27 47 82 120 167 227 284 364 432 520 612 716 829

loop_
_iza_sc_VertexSymbols
4.6.6.7_{2}.6.7_{3}
4.6.6.7_{2}.6.7_{3}

#MMJT_TO_anneal_parms 18 8.345257772 16.548766540 0.113111127 0.164013000 0.000084061 0.170481887 0.166465549 0.224911959 0.057666493 0.259179565 0.084841774 0.094591085 0.206723240 0.249990124 0.305460577 0.345062169 0.182775375 0.137851775 0.470678812
# Graph Descriptor
# 110
# 2
# 0 0 
# 5
# 0 1 0
# 0 0 1
# 0 9 1
# 0 25 1
# 1 1 1

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110_2_4626 Dupes Run TOTOPOL

CIF file