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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_1129_bgbmin.cif
# energy = 1.269667
#FD = 26.71 T-atoms/1000 Angstroms^3

_cell_length_a           12.2577
_cell_length_b           12.2577
_cell_length_c           3.4531
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46933 0.13933 0.55977
O O_11_1 0.34240 0.00000 0.50000
O O_11_2 0.59784 0.19569 0.25000
O O_11_3 0.54208 0.08416 0.75000
O O_11_4 0.43801 0.21900 0.91667

_iza_sc_Energy_eV_TO2 = 1.269667

_iza_sc_FrameworkDensity = 26.706982

_iza_sc_avgTD10 = 1218.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 63 100 149 218 280 334 410 502 599 694 786

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.14_{10}

#MMJT_TO_anneal_parms 9 12.257677939 3.453101849 0.469328183 0.139333311 0.559770917 0.342395270 0.195686829 0.084160507 0.219004734 1.269666605
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 22 0
# 0 32 0
# 0 33 0
# 0 35 0

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179a_1_1129 Dupes Run TOTOPOL

CIF file