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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_793_bgbmin.cif
# energy = 0.246828
#FD = 22.05 T-atoms/1000 Angstroms^3

_cell_length_a           11.4347
_cell_length_b           11.4347
_cell_length_c           4.8061
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43005 0.09920 0.23073
O O_11_1 0.42065 0.00000 1.00000
O O_11_2 0.34659 0.00000 0.50000
O O_11_3 0.59488 0.18976 0.25000
O O_11_4 0.36422 0.18211 0.08333

_iza_sc_Energy_eV_TO2 = 0.246828

_iza_sc_FrameworkDensity = 22.049845

_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 11.434722291 4.806111363 0.430045193 0.099200980 0.230727242 0.420648516 0.346593926 0.189757641 0.182108683 0.246828496
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 21 0
# 0 22 0
# 0 32 0
# 0 34 0

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178a_1_793 Dupes Run TOTOPOL

CIF file