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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_324888_bgbmin.cif
# energy = 0.105906
#FD = 24.48 T-atoms/1000 Angstroms^3

_cell_length_a           19.4197
_cell_length_b           12.6119
_cell_length_c           5.5264
_cell_angle_alpha        154.5875
_cell_angle_beta         22.3571
_cell_angle_gamma        160.9452
_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 0.15510 0.13710 0.02794
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.32793 0.53860 -0.71780
O O_12_2 0.30004 0.00899 -0.71417
Si Si2 0.28081 0.76092 0.02351
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.105906

_iza_sc_FrameworkDensity = 24.478609

_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 19.419653044 12.611894466 5.526368683 2.698060643 0.390205060 2.809023197 0.155098845 0.137103915 0.027939053 0.280812755 0.760922279 0.023508914 0.327925855 0.538596386 -0.717802054 0.300039060 0.008993197 -0.714172664 0.105905900
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 1 1
# 0 8 1
# 1 13 1
# 1 24 1

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2_2_324888 Dupes Run TOTOPOL

CIF file