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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_144287_bgbmin.cif
# energy = 0.991382
#FD = 21.96 T-atoms/1000 Angstroms^3

_cell_length_a           13.2710
_cell_length_b           5.6591
_cell_length_c           11.3927
_cell_angle_alpha        90.0000
_cell_angle_beta         25.1975
_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 0.12120 0.49790 0.00046
O O_11_1 0.00000 0.49876 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.16535 0.22921 0.00001
O O_12_2 0.16490 0.76591 0.00003
Si Si2 0.22216 0.00176 0.35724
O O_22_1 0.00000 1.00000 0.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.991382

_iza_sc_FrameworkDensity = 21.961659

_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 17 13.271001086 5.659146512 11.392675406 0.439779600 0.121204410 0.497901196 0.000463126 0.222164975 0.001761465 0.357236366 0.498763794 0.165354276 0.229205006 0.000008920 0.164900525 0.765912570 0.000025840 0.991382239
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 11 0
# 0 22 1
# 0 24 1
# 1 10 1
# 1 15 1

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13_2_144287 Dupes Run TOTOPOL

CIF file