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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_709_bgbmin.cif
# energy = 0.767920
#FD = 28.97 T-atoms/1000 Angstroms^3

_cell_length_a           9.7436
_cell_length_b           9.7436
_cell_length_c           5.0378
_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 0.43690 0.12143 0.58811
O O_11_1 0.50000 0.00000 0.72996
O O_11_2 0.25753 0.00000 0.50000
O O_11_3 0.51864 0.25932 0.33333
O O_11_4 0.41926 0.20963 0.83333

_iza_sc_Energy_eV_TO2 = 0.767920

_iza_sc_FrameworkDensity = 28.971773

_iza_sc_avgTD10 = 1440.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 78 123 190 248 313 401 499 579 687 830 953

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 9 9.743577709 5.037773494 0.436900944 0.121425543 0.588114127 0.729955180 0.257527186 0.259318362 0.209630222 0.767920036
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 24 0
# 0 38 0
# 0 39 0

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181a_1_709 Dupes Run TOTOPOL

CIF file