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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_618803_bgbmin.cif
# energy = 0.940332
#FD = 28.01 T-atoms/1000 Angstroms^3

_cell_length_a           6.3833
_cell_length_b           6.3833
_cell_length_c           21.0318
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25271 0.18561 0.06806
O O_11_1 0.09913 0.25000 0.12500
O O_11_2 0.14235 0.14235 0.00000
O O_12_1 0.25396 0.00000 0.11481
O O_12_2 0.49998 0.73751 0.06357
Si Si2 0.34720 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.940332

_iza_sc_FrameworkDensity = 28.005193

_iza_sc_avgTD10 = 1115.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 33 62 103 147 197 241 305 373 441 525 617 686 
1 4 8 18 32 58 108 140 186 254 298 358 450 512 592 720

loop_
_iza_sc_VertexSymbols
3.12_{7}.4.8_{2}.8_{2}.8_{2}
3.12_{6}.4.4.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 6.383334853 21.031847276 0.252714053 0.185612297 0.068058633 0.347200798 0.099126483 0.142345048 0.253964955 0.000001091 0.114808705 0.499981906 0.737509065 0.063572071 0.940332087
# Graph Descriptor
# 98
# 2
# 0 8 
# 4
# 0 13 0
# 0 15 0
# 0 2 1
# 0 7 1

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98_2_618803 Dupes Run TOTOPOL

CIF file