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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_998_bgbmin.cif
# energy = 4.265045
#FD = 24.91 T-atoms/1000 Angstroms^3

_cell_length_a           11.2348
_cell_length_b           11.2348
_cell_length_c           4.4074
_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 0.48159 0.14029 0.69131
O O_11_1 0.50000 0.00000 0.74644
O O_11_2 0.59983 0.19966 0.50000
O O_11_3 0.59665 0.19329 1.00000
O O_11_4 0.43852 0.21926 0.33333

_iza_sc_Energy_eV_TO2 = 4.265045

_iza_sc_FrameworkDensity = 24.907645

_iza_sc_avgTD10 = 1155.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 63 95 137 201 264 321 402 503 596 679 796

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{5}

#MMJT_TO_anneal_parms 9 11.234845757 4.407412642 0.481585316 0.140291694 0.691313671 0.746437055 0.199663866 0.193291165 0.219257849 4.265045097
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 36 0
# 0 37 0
# 0 38 0

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181a_1_998 Dupes Run TOTOPOL

CIF file