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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_27409_bgbmin.cif
# energy = 0.102488
#FD = 25.82 T-atoms/1000 Angstroms^3

_cell_length_a           5.4416
_cell_length_b           5.3265
_cell_length_c           10.8666
_cell_angle_alpha        90.0000
_cell_angle_beta         79.6546
_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 0.28465 0.91711 0.17011
O O_11_1 0.00000 0.90299 0.25000
O O_11_2 0.50000 0.98617 0.25000
O O_12_1 0.35971 0.64374 0.10480
O O_12_2 0.28363 0.14621 0.07179
Si Si2 0.15819 0.42188 0.10702
O O_22_1 0.00000 0.40858 0.25000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.102488

_iza_sc_FrameworkDensity = 25.818910

_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 19 5.441633936 5.326546291 10.866643393 1.390234486 0.284652578 0.917112812 0.170110280 0.158187109 0.421875704 0.107018014 0.902985811 0.986171895 0.359711717 0.643744098 0.104798425 0.283626925 0.146210319 0.071786045 0.408579962 0.102488142
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 1 1
# 1 3 1
# 1 11 1

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13_2_27409 Dupes Run TOTOPOL

CIF file