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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_252398_bgbmin.cif
# energy = 0.057834
#FD = 28.04 T-atoms/1000 Angstroms^3

_cell_length_a           5.4338
_cell_length_b           8.6133
_cell_length_c           8.1367
_cell_angle_alpha        90.0000
_cell_angle_beta         131.4793
_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 0.00268 0.18759 0.00123
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 -0.36607 0.74931 0.38073
O O_12_2 0.86615 0.75082 0.11888
O O_12_3 0.25071 0.25000 0.25086
Si Si2 0.49852 0.68756 0.00005
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.057834

_iza_sc_FrameworkDensity = 28.039582

_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 5.433774855 8.613349238 8.136730117 2.294746854 0.002683639 0.187586810 0.001231997 0.498516875 0.687563415 0.000051696 -0.366069116 0.749312550 0.380734444 0.866151933 0.750824227 0.118876139 0.250713080 0.249996547 0.250859674 0.057834411
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 11 1
# 0 17 1
# 0 23 1
# 1 17 1

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13_2_252398 Dupes Run TOTOPOL

CIF file