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CIF file

# This CIF file was created by TO_anneal version 1.009

data_60_2_67122_bgbmin.cif
# energy = 0.030875
#FD = 19.58 T-atoms/1000 Angstroms^3

_cell_length_a           7.5191
_cell_length_b           15.9965
_cell_length_c           5.0943
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_Int_Tables_number 60

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20675 0.19943 0.30650
O O_11_1 0.26984 0.27446 0.11317
O O_11_2 0.00000 0.17824 0.25000
O O_12_1 0.32263 0.11721 0.24685
Si Si2 0.50000 0.06010 0.25000
O O_22_1 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.030875

_iza_sc_FrameworkDensity = 19.584227

_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 14 7.519062983 15.996459922 5.094331432 0.206749767 0.199429225 0.306495576 0.060102440 0.269843030 0.274463442 0.113171276 0.178237515 0.322627793 0.117205678 0.246850144 0.030875497
# Graph Descriptor
# 60
# 2
# 0 2 
# 4
# 0 1 0
# 0 3 0
# 0 0 1
# 1 13 1

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60_2_67122 Dupes Run TOTOPOL

CIF file