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CIF file

# This CIF file was created by TO_anneal version 1.009

data_58_2_552_bgbmin.cif
# energy = 0.106827
#FD = 22.31 T-atoms/1000 Angstroms^3

_cell_length_a           15.3799
_cell_length_b           4.7817
_cell_length_c           7.3138
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n m'
_symmetry_Int_Tables_number 58

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30423 0.50000 0.29407
O O_11_1 0.28112 0.20284 0.19532
O O_11_2 0.33865 0.43946 0.50000
O O_12_1 0.12327 0.18471 0.31509
Si Si2 0.06731 0.23605 0.50000
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.106827

_iza_sc_FrameworkDensity = 22.310019

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 16 15.379862267 4.781721716 7.313824927 0.304229221 0.499999592 0.294071108 0.067309330 0.236047335 0.281124896 0.202840775 0.195318343 0.338646827 0.439456127 0.123267087 0.184711676 0.315092523 0.106827272
# Graph Descriptor
# 58
# 2
# 0 14 
# 5
# 0 5 0
# 0 18 0
# 0 5 1
# 1 1 1
# 1 2 1

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58_2_552 Dupes Run TOTOPOL

CIF file