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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_29_bgbmin.cif
# energy = 3.386880
#FD = 31.09 T-atoms/1000 Angstroms^3

_cell_length_a           8.2586
_cell_length_b           8.2586
_cell_length_c           6.5353
_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 0.46824 0.17022 0.83582
O O_11_1 0.53191 0.17888 0.32247
O O_11_2 0.50000 0.00000 0.82110
O O_11_3 0.31494 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 3.386880

_iza_sc_FrameworkDensity = 31.086281

_iza_sc_avgTD10 = 1012.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 40 64 100 130 164 210 264 316 368 440 512 582

loop_
_iza_sc_VertexSymbols
4.8_{4}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 10 8.258604108 6.535345515 0.468240544 0.170215698 0.835821885 0.531907202 0.178884029 0.322471461 0.821104620 0.314942665 3.386879987
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 14 0
# 0 25 0

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180a_1_29 Dupes Run TOTOPOL

CIF file