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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_349_bgbmin.cif
# energy = 4.432751
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.4923
_cell_length_b           5.4923
_cell_length_c           13.7806
_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 0.31675 0.15837 0.08532
O O_11_1 0.00000 0.00000 0.08490
O O_11_2 0.25834 0.12917 0.83333
O O_11_3 0.61755 0.23510 0.50000
O O_11_4 0.29651 0.14826 0.33333

_iza_sc_Energy_eV_TO2 = 4.432751

_iza_sc_FrameworkDensity = 33.333285

_iza_sc_avgTD10 = 1445.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 85 135 184 244 318 400 490 590 698 814 939

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{2}.6_{2}.10_{2}

#MMJT_TO_anneal_parms 9 5.492272410 13.780607513 0.316749320 0.158371991 0.085324402 0.084895696 0.129169758 0.235100592 0.148255938 4.432751364
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 11 0
# 0 28 0
# 0 30 0
# 0 32 0

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181a_1_349 Dupes Run TOTOPOL

CIF file