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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_3_449_bgbmin.cif
# energy = 0.014273
#FD = 14.88 T-atoms/1000 Angstroms^3

_cell_length_a           13.2006
_cell_length_b           13.2006
_cell_length_c           12.3386
_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 0.11009 0.28308 0.30580
O O_11_1 0.00000 0.23877 0.34081
O O_11_2 0.19212 0.19212 0.30114
O O_12_1 0.14510 0.36775 0.39264
O O_13_1 0.09956 0.33574 0.18682
Si Si2 0.21339 0.38529 0.50000
O O_22_1 0.25684 0.50000 0.50000
O O_22_2 0.30722 0.30722 0.50000
Si Si3 0.00000 0.37743 0.12367
O O_33_1 0.00000 0.50000 0.12397
O O_33_2 0.00000 0.33602 0.00000

_iza_sc_Energy_eV_TO2 = 0.014273

_iza_sc_FrameworkDensity = 14.883341

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 31 47 71 95 125 160 193 235 285 336 388 446 
1 4 10 19 32 50 72 96 124 160 199 242 288 332 382 444 
1 4 9 18 31 48 68 91 125 165 199 233 276 327 384 442

loop_
_iza_sc_VertexSymbols
3.4.6.8.6.8
4.6.4.6.6.8
3.4.6.8.6.8

#MMJT_TO_anneal_parms 23 13.200564481 12.338561419 0.110086154 0.283081515 0.305797802 0.213392068 0.385288411 0.377433852 0.123666322 0.238767100 0.340812668 0.192121021 0.301141484 0.145102135 0.367754424 0.392639036 0.099560800 0.335740724 0.186816234 0.256841968 0.307219920 0.123971511 0.336024091 0.014272843
# Graph Descriptor
# 123
# 3
# 0 17 19 
# 8
# 0 40 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 15 1
# 1 17 1
# 2 2 2
# 2 8 2

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123_3_449 Dupes Run TOTOPOL

CIF file