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CIF file

# This CIF file was created by TO_anneal version 1.009

data_176_2_3845_bgbmin.cif
# energy = 0.009769
#FD = 16.85 T-atoms/1000 Angstroms^3

_cell_length_a           13.7290
_cell_length_b           13.7290
_cell_length_c           8.7238
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12843 0.46131 0.06497
O O_11_1 0.13290 0.46401 0.25000
O O_12_1 0.00005 0.38116 0.00835
O O_12_2 0.41240 0.58760 0.00025
O O_12_3 0.20618 0.41235 0.00012
Si Si2 0.46137 0.12848 0.06481
O O_22_1 0.46447 0.13329 0.25000

_iza_sc_Energy_eV_TO2 = 0.009769

_iza_sc_FrameworkDensity = 16.853752

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 21 13.729031864 8.723769487 0.128426493 0.461314588 0.064970288 0.461366131 0.128477374 0.064811044 0.132903003 0.464009586 0.000052381 0.381155579 0.008347171 0.412398113 0.587599718 0.000251761 0.206182331 0.412345089 0.000116521 0.464467965 0.133287090 0.009768656
# Graph Descriptor
# 176
# 2
# 0 0 
# 5
# 0 15 0
# 0 1 1
# 0 12 1
# 0 13 1
# 1 15 1

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176_2_3845 Dupes Run TOTOPOL

CIF file