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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_628_bgbmin.cif
# energy = 2.773215
#FD = 32.28 T-atoms/1000 Angstroms^3

_cell_length_a           5.8974
_cell_length_b           5.8974
_cell_length_c           12.3412
_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 0.39365 0.06086 0.86946
O O_11_1 0.12025 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_11_3 0.50000 0.00000 0.75000
O O_11_4 0.63918 0.31959 0.91667

_iza_sc_Energy_eV_TO2 = 2.773215

_iza_sc_FrameworkDensity = 32.283249

_iza_sc_avgTD10 = 1323.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 76 116 166 220 288 370 446 528 626 730 851

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.8_{8}

#MMJT_TO_anneal_parms 9 5.897356883 12.341233126 0.393652799 0.060858045 0.869463196 0.120252155 0.499999737 0.000003921 0.319588376 2.773215075
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 20 0
# 0 23 0
# 0 33 0
# 0 35 0

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179a_1_628 Dupes Run TOTOPOL

CIF file