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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_510_bgbmin.cif
# energy = 1.163835
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.2235
_cell_length_b           8.2235
_cell_length_c           6.1469
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41843 0.20922 0.33333
O O_11_1 0.29115 0.00000 1.00000
O O_11_2 0.59452 0.18904 0.75000
O O_11_3 0.57676 0.15352 0.25000
O O_11_4 0.33251 0.16626 0.58333

_iza_sc_Energy_eV_TO2 = 1.163835

_iza_sc_FrameworkDensity = 33.333290

_iza_sc_avgTD10 = 1331.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 114 169 228 297 378 461 550 663 784 887

loop_
_iza_sc_VertexSymbols
4.6.4.14_{12}.6.6

#MMJT_TO_anneal_parms 9 8.223549008 6.146867684 0.418432003 0.209215802 0.333332040 0.291146420 0.189038530 0.153524414 0.166255342 1.163834653
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 19 0
# 0 28 0
# 0 32 0
# 0 35 0

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178a_1_510 Dupes Run TOTOPOL

CIF file