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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_861_bgbmin.cif
# energy = 2.195490
#FD = 31.40 T-atoms/1000 Angstroms^3

_cell_length_a           6.4079
_cell_length_b           6.4079
_cell_length_c           10.7470
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41988 0.11716 0.12860
O O_11_1 0.50000 0.00000 0.22987
O O_11_2 0.22218 0.11109 0.83333
O O_11_3 0.60374 0.20747 0.50000
O O_11_4 0.60095 0.20190 1.00000

_iza_sc_Energy_eV_TO2 = 2.195490

_iza_sc_FrameworkDensity = 31.399716

_iza_sc_avgTD10 = 1258.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 67 107 155 215 284 362 449 545 649 761 882

loop_
_iza_sc_VertexSymbols
4.10.4.10_{2}.4.10_{2}

#MMJT_TO_anneal_parms 9 6.407932999 10.747042577 0.419877034 0.117164681 0.128598515 0.229869640 0.111092303 0.207470386 0.201902596 2.195489699
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 28 0
# 0 30 0
# 0 35 0

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181a_1_861 Dupes Run TOTOPOL

CIF file