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CIF file

# This CIF file was created by TO_anneal version 1.009

data_119_2_123_bgbmin.cif
# energy = 0.254321
#FD = 20.10 T-atoms/1000 Angstroms^3

_cell_length_a           7.2137
_cell_length_b           7.2137
_cell_length_c           15.2944
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20050 0.50000 0.00000
O O_11_1 0.00000 0.50000 0.04846
O O_11_2 0.31162 0.31162 0.00000
O O_12_1 0.50000 0.18007 0.10482
Si Si2 0.50000 0.26853 0.20224
O O_22_1 0.50000 0.50000 0.19978
O O_22_2 0.31319 0.18681 0.25000

_iza_sc_Energy_eV_TO2 = 0.254321

_iza_sc_FrameworkDensity = 20.103676

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 12 7.213662298 15.294415981 0.200498862 0.000000012 0.268525594 0.202241426 0.048462211 0.311624814 0.180071725 0.104816794 0.199783932 0.186808738 0.254321444
# Graph Descriptor
# 119
# 2
# 10 12 
# 5
# 0 2 0
# 0 6 0
# 0 6 1
# 1 4 1
# 1 7 1

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119_2_123 Dupes Run TOTOPOL

CIF file