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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625490_bgbmin.cif
# energy = 0.246352
#FD = 21.02 T-atoms/1000 Angstroms^3

_cell_length_a           24.4824
_cell_length_b           6.4362
_cell_length_c           9.7731
_cell_angle_alpha        148.4118
_cell_angle_beta         161.5920
_cell_angle_gamma        23.3349
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12726 0.17382 0.32766
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.27528 0.18386 -0.19880
O O_12_2 0.25620 -0.23291 0.28310
O O_12_3 0.00766 0.28112 0.76390
Si Si2 0.24457 0.69981 0.05683
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.246352

_iza_sc_FrameworkDensity = 21.020009

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 24.482387514 6.436161004 9.773099712 2.590274059 2.820313160 0.407270009 0.127256264 0.173817257 0.327656062 0.244568437 0.699809118 0.056834820 0.275281211 0.183863960 -0.198804482 0.256204264 -0.232907417 0.283097656 0.007661007 0.281120192 0.763897874 0.246351548
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 6 1
# 0 15 1
# 1 22 1

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2_2_625490 Dupes Run TOTOPOL

CIF file