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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_1925_bgbmin.cif
# energy = 0.938837
#FD = 31.38 T-atoms/1000 Angstroms^3

_cell_length_a           5.2688
_cell_length_b           5.2688
_cell_length_c           18.3674
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22383 0.26332 0.04953
O O_11_1 0.50000 0.50000 0.43691
O O_11_2 0.50000 0.22524 0.01170
O O_12_1 0.27884 0.39185 0.12937
Si Si2 0.39750 0.24144 0.20132
O O_22_1 0.00000 0.50000 0.33931
O O_22_2 0.16440 0.17950 0.25697

_iza_sc_Energy_eV_TO2 = 0.938837

_iza_sc_FrameworkDensity = 31.380130

_iza_sc_avgTD10 = 1711.000

loop_
_iza_sc_CoordinationSequence
1 4 11 29 62 109 165 222 288 371 465 563 676 795 921 1058 
1 4 12 29 59 103 155 216 284 368 464 563 669 793 921 1052

loop_
_iza_sc_VertexSymbols
4.6_{2}.7_{2}.8.7_{2}.8_{3}
6.6_{2}.6.6_{2}.6.7_{2}

#MMJT_TO_anneal_parms 19 5.268768771 18.367369672 0.223829284 0.263322991 0.049529166 0.397497993 0.241437954 0.201324663 0.436910019 0.499998872 0.225243604 0.011701708 0.278836876 0.391845545 0.129369159 0.339310463 0.164400854 0.179503582 0.256968107 0.938836809
# Graph Descriptor
# 114
# 2
# 0 0 
# 5
# 0 1 0
# 0 7 0
# 0 0 1
# 1 3 1
# 1 15 1

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114_2_1925 Dupes Run TOTOPOL

CIF file