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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_20508_bgbmin.cif
# energy = 0.189511
#FD = 21.20 T-atoms/1000 Angstroms^3

_cell_length_a           7.6527
_cell_length_b           10.7269
_cell_length_c           9.1942
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.12082 0.07763
O O_11_1 0.00000 0.12270 0.25000
O O_11_2 0.09263 0.00000 0.00000
O O_12_1 0.04274 0.25347 0.00487
O O_12_2 0.20903 0.10727 0.42858
Si Si2 0.41855 0.12033 0.41652
O O_22_1 0.50000 0.12796 0.25000
O O_22_2 0.49998 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.189511

_iza_sc_FrameworkDensity = 21.199078

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 7.652718374 10.726854928 9.194219624 0.000001309 0.120815845 0.077625499 0.418551600 0.120331928 0.416523682 0.122702288 0.092631037 0.042737338 0.253468916 0.004868476 0.209027694 0.107265567 0.428582548 0.127963048 0.499976516 0.189510653
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 14 1
# 0 15 1
# 1 16 1
# 1 20 1

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20_2_20508 Dupes Run TOTOPOL

CIF file