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CIF file

# This CIF file was created by TO_anneal version 1.009

data_148_2_3996_bgbmin.cif
# energy = 0.654060
#FD = 16.86 T-atoms/1000 Angstroms^3

_cell_length_a           10.8235
_cell_length_b           10.8235
_cell_length_c           21.0460
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3'
_symmetry_Int_Tables_number 148

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49787 0.24388 0.14133
O O_11_1 0.58752 0.17505 0.16667
O O_11_2 0.33333 0.16667 0.16667
O O_12_1 0.51856 0.20439 0.06846
Si Si2 0.39975 0.57018 0.00005
O O_22_1 0.24416 0.50760 0.02976
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.654060

_iza_sc_FrameworkDensity = 16.860198

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 17 10.823545379 21.046026411 0.497869557 0.243879699 0.141331150 0.399749010 0.570176619 0.000047636 0.587522985 0.175046302 0.166666499 0.518556624 0.204390689 0.068459395 0.244155424 0.507596909 0.029759227 0.654060099
# Graph Descriptor
# 148
# 2
# 0 0 
# 5
# 0 2 0
# 0 11 0
# 0 13 1
# 1 3 1
# 1 10 1

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148_2_3996 Dupes Run TOTOPOL

CIF file