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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_346797_bgbmin.cif
# energy = 0.105317
#FD = 24.65 T-atoms/1000 Angstroms^3

_cell_length_a           17.8413
_cell_length_b           8.4984
_cell_length_c           5.5400
_cell_angle_alpha        140.0684
_cell_angle_beta         139.2858
_cell_angle_gamma        17.7007
_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 0.02764 0.10250 0.44044
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.19145 1.27948 0.35922
O O_12_2 0.30753 -0.31363 0.63743
Si Si2 0.47099 0.77580 0.55964
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.105317

_iza_sc_FrameworkDensity = 24.645723

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 18 17.841274695 8.498401962 5.540048319 2.444655450 2.430995944 0.308934916 0.027636224 0.102502536 0.440441396 0.470991230 0.775798737 0.559638108 0.191452752 1.279476834 0.359217520 0.307532019 -0.313626373 0.637434129 0.105316510
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 16 1
# 0 19 1
# 1 22 1
# 1 26 1

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2_2_346797 Dupes Run TOTOPOL

CIF file