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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_981_bgbmin.cif
# energy = 2.264953
#FD = 28.63 T-atoms/1000 Angstroms^3

_cell_length_a           13.0711
_cell_length_b           13.0711
_cell_length_c           2.8323
_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 0.44899 0.11170 0.59809
O O_11_1 0.32413 0.00000 0.50000
O O_11_2 0.38183 0.00000 1.00000
O O_11_3 0.57207 0.14415 0.25000
O O_11_4 0.40481 0.20240 0.41667

_iza_sc_Energy_eV_TO2 = 2.264953

_iza_sc_FrameworkDensity = 28.634368

_iza_sc_avgTD10 = 1491.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 52 84 132 192 258 326 402 489 586 691 802 927

loop_
_iza_sc_VertexSymbols
6.6.6.6_{3}.6_{3}.8_{7}

#MMJT_TO_anneal_parms 9 13.071114543 2.832290308 0.448988444 0.111696156 0.598086101 0.324133428 0.381831207 0.144145059 0.202404509 2.264953044
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 22 0
# 0 23 0
# 0 32 0
# 0 34 0

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179a_1_981 Dupes Run TOTOPOL

CIF file