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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_134739_bgbmin.cif
# energy = 0.969029
#FD = 28.57 T-atoms/1000 Angstroms^3

_cell_length_a           8.3774
_cell_length_b           4.7567
_cell_length_c           10.8368
_cell_angle_alpha        90.0000
_cell_angle_beta         139.5731
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13071 0.64746 0.20313
O O_11_1 0.00000 0.52680 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.35502 0.45733 0.30165
O O_12_2 0.22112 0.00000 0.28317
Si Si2 0.27252 0.14417 0.18936
O O_22_1 0.50000 0.00010 0.25000
O O_22_2 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.969029

_iza_sc_FrameworkDensity = 28.568008

_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 8.377368496 4.756724907 10.836764420 2.436010306 0.130708987 0.647459036 0.203129514 0.272522363 0.144173379 0.189355436 0.526797881 0.355022752 0.457328233 0.301646707 0.221118219 0.000001887 0.283169013 0.000099436 0.969028548
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 11 0
# 0 0 1
# 0 1 1
# 1 6 1
# 1 9 1

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13_2_134739 Dupes Run TOTOPOL

CIF file