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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_253556_bgbmin.cif
# energy = 0.702830
#FD = 28.56 T-atoms/1000 Angstroms^3

_cell_length_a           9.5200
_cell_length_b           4.3273
_cell_length_c           8.4885
_cell_angle_alpha        90.0000
_cell_angle_beta         126.7663
_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 0.17194 0.72747 0.16834
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 0.20784 0.60130 0.35787
O O_12_2 0.19516 0.08068 0.25179
O O_12_3 0.32068 0.72366 0.13155
Si Si2 0.31806 0.33001 0.44115
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.702830

_iza_sc_FrameworkDensity = 28.558048

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 19 9.519968010 4.327313157 8.488473878 2.212488643 0.171939482 0.727470338 0.168338349 0.318061601 0.330005765 0.441151108 0.207838025 0.601298970 0.357874806 0.195163421 0.080676132 0.251785224 0.320679563 0.723658197 0.131546934 0.702830442
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 1 1
# 0 24 1
# 1 18 1

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13_2_253556 Dupes Run TOTOPOL

CIF file