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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_708_bgbmin.cif
# energy = 2.447832
#FD = 27.15 T-atoms/1000 Angstroms^3

_cell_length_a           10.3042
_cell_length_b           10.3042
_cell_length_c           4.8070
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49248 0.14373 0.69510
O O_11_1 0.50000 0.00000 0.75420
O O_11_2 0.36681 0.00000 0.50000
O O_11_3 0.58331 0.16662 1.00000
O O_11_4 0.37459 0.18730 0.83333

_iza_sc_Energy_eV_TO2 = 2.447832

_iza_sc_FrameworkDensity = 27.148537

_iza_sc_avgTD10 = 1239.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 68 104 162 225 262 339 413 499 567 680 771

loop_
_iza_sc_VertexSymbols
4.7.4.7_{4}.7.8_{4}

#MMJT_TO_anneal_parms 9 10.304226194 4.806992164 0.492484807 0.143728454 0.695097952 0.754201948 0.366805378 0.166620737 0.187297386 2.447832292
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 24 0
# 0 37 0
# 0 39 0

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181a_1_708 Dupes Run TOTOPOL

CIF file