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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_615_bgbmin.cif
# energy = 1.545596
#FD = 27.36 T-atoms/1000 Angstroms^3

_cell_length_a           6.3699
_cell_length_b           6.3699
_cell_length_c           12.4798
_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 0.37329 0.10548 0.12320
O O_11_1 0.50000 0.00000 0.18997
O O_11_2 0.31347 0.00000 1.00000
O O_11_3 0.21173 0.10587 0.83333
O O_11_4 0.60779 0.21557 0.50000

_iza_sc_Energy_eV_TO2 = 1.545596

_iza_sc_FrameworkDensity = 27.364205

_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 6.369853419 12.479836755 0.373289269 0.105475598 0.123200957 0.189969467 0.313474593 0.105865406 0.215574674 1.545596259
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 23 0
# 0 28 0
# 0 30 0

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181a_1_615 Dupes Run TOTOPOL

CIF file