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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_194006_bgbmin.cif
# energy = 0.210529
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0732
_cell_length_b           4.0496
_cell_length_c           10.9101
_cell_angle_alpha        90.0000
_cell_angle_beta         116.5633
_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 0.25934 0.76459 0.31176
O O_11_1 0.00000 0.55837 0.25000
O O_12_1 0.25037 1.03118 0.19357
O O_12_2 0.50309 0.52070 0.37142
O O_12_3 0.25781 0.05964 -0.05381
Si Si2 0.25312 0.27715 0.07194
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.210529

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1552.000

loop_
_iza_sc_CoordinationSequence
1 4 11 28 61 99 142 199 260 332 412 498 596 702 817 936 
1 4 11 29 59 99 147 198 262 334 411 502 597 702 817 938

loop_
_iza_sc_VertexSymbols
4.6.6.8_{3}.8_{2}.8_{3}
4.8_{4}.6.8_{5}.8_{2}.8_{5}

#MMJT_TO_anneal_parms 20 6.073208943 4.049587015 10.910149819 2.034413648 0.259344303 0.764587192 0.311760004 0.253116958 0.277150926 0.071941955 0.558371852 0.250369120 1.031176213 0.193573423 0.503088103 0.520699187 0.371419804 0.257807113 0.059642999 -0.053805468 0.210529050
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 3 0
# 0 1 1
# 0 6 1
# 0 23 1
# 1 11 1

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13_2_194006 Dupes Run TOTOPOL

CIF file