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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_3_262_bgbmin.cif
# energy = 0.003396
#FD = 17.44 T-atoms/1000 Angstroms^3

_cell_length_a           12.6491
_cell_length_b           12.6491
_cell_length_c           14.3378
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12146 0.29107 0.10566
O O_11_1 0.12465 0.33663 0.00000
O O_11_2 0.00000 0.28352 0.14088
O O_11_3 0.17442 0.17442 0.10814
O O_12_1 0.18689 0.36958 0.17410
Si Si2 0.20623 0.37757 0.28577
O O_22_1 0.22283 0.50000 0.31538
O O_22_2 0.31076 0.31076 0.31375
O O_23_1 0.10469 0.32967 0.34030
Si Si3 0.00000 0.37235 0.39357
O O_33_1 0.00000 0.50000 0.39379
O O_33_2 0.00000 0.32917 0.50000

_iza_sc_Energy_eV_TO2 = 0.003396

_iza_sc_FrameworkDensity = 17.436404

_iza_sc_avgTD10 = 808.600

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 47 73 104 137 172 210 253 301 355 414 474 
1 4 10 20 34 52 76 105 136 172 210 250 299 354 412 475 
1 4 9 18 34 55 76 98 127 165 210 258 303 348 400 462

loop_
_iza_sc_VertexSymbols
4.4.4.5.8.8
4.4.5.8.8.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 28 12.649110021 14.337820489 0.121457106 0.291067910 0.105661524 0.206234007 0.377569884 0.285769417 0.372348898 0.393567966 0.124653915 0.336631261 0.283524508 0.140875507 0.174421583 0.108139201 0.186891418 0.369576918 0.174100990 0.222831455 0.315377554 0.310764251 0.313752196 0.104686747 0.329669027 0.340304626 0.393786503 0.329170118 0.003396257
# Graph Descriptor
# 123
# 3
# 0 0 19 
# 9
# 0 28 0
# 0 40 0
# 0 44 0
# 0 0 1
# 1 39 1
# 1 44 1
# 1 0 2
# 2 2 2
# 2 9 2

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123_3_262 Dupes Run TOTOPOL

CIF file