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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_978_bgbmin.cif
# energy = 3.751286
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.7294
_cell_length_b           8.7294
_cell_length_c           5.4551
_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 0.41534 0.15263 0.71324
O O_11_1 0.29248 0.00000 0.50000
O O_11_2 0.31939 0.00000 1.00000
O O_11_3 0.60944 0.21888 0.25000
O O_11_4 0.55357 0.10715 0.75000

_iza_sc_Energy_eV_TO2 = 3.751286

_iza_sc_FrameworkDensity = 33.333330

_iza_sc_avgTD10 = 958.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{7}

#MMJT_TO_anneal_parms 9 8.729412267 5.455089720 0.415337115 0.152632187 0.713239375 0.292477906 0.319394364 0.218882827 0.107145031 3.751286130
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 22 0
# 0 23 0
# 0 29 0
# 0 33 0

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179a_1_978 Dupes Run TOTOPOL

CIF file