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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_1780_bgbmin.cif
# energy = 2.771382
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8044
_cell_length_b           5.8044
_cell_length_c           12.3384
_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 0.44513 0.07838 0.11011
O O_11_1 0.25314 0.00000 1.00000
O O_11_2 0.26206 0.13103 0.83333
O O_11_3 0.61949 0.23897 0.50000
O O_11_4 0.61720 0.23440 1.00000

_iza_sc_Energy_eV_TO2 = 2.771382

_iza_sc_FrameworkDensity = 33.333322

_iza_sc_avgTD10 = 1456.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 48 86 128 182 248 320 404 494 596 702 820 944

loop_
_iza_sc_VertexSymbols
4.10_{8}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 5.804382386 12.338432326 0.445134318 0.078381535 0.110113112 0.253142536 0.131028034 0.238973887 0.234398927 2.771382334
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 23 0
# 0 28 0
# 0 30 0
# 0 35 0

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181a_1_1780 Dupes Run TOTOPOL

CIF file