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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_177_bgbmin.cif
# energy = 4.379188
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.3519
_cell_length_b           5.3519
_cell_length_c           14.5128
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33589 0.16795 0.42340
O O_11_1 0.00000 0.00000 0.41427
O O_11_2 0.24635 0.00000 1.00000
O O_11_3 0.62971 0.25943 1.00000
O O_11_4 0.31909 0.15955 0.16667

_iza_sc_Energy_eV_TO2 = 4.379188

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1362.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 72 114 175 238 302 393 512 610 699 838 1007

loop_
_iza_sc_VertexSymbols
4.4.4.11_{38}.11_{4}.11_{34}

#MMJT_TO_anneal_parms 9 5.351930945 14.512789501 0.335891143 0.167945567 0.423404047 0.414267812 0.246354565 0.259429615 0.159545279 4.379188189
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 11 0
# 0 21 0
# 0 30 0
# 0 33 0

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180a_1_177 Dupes Run TOTOPOL

CIF file