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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_130457_bgbmin.cif
# energy = 0.001907
#FD = 19.12 T-atoms/1000 Angstroms^3

_cell_length_a           14.0719
_cell_length_b           14.0999
_cell_length_c           16.8685
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24830 0.10905 0.09045
O O_11_1 0.20996 0.11372 0.00000
O O_11_2 0.27073 0.00000 0.11412
O O_12_1 0.16811 0.15157 0.14950
O O_12_2 0.15531 0.32865 0.09851
Si Si2 0.11119 0.25100 0.15920
O O_22_1 0.00000 0.23444 0.13890
O O_23_1 0.12183 0.28929 0.24930
Si Si3 0.11103 0.25144 0.33964
O O_33_1 0.00000 0.23306 0.35966
O O_34_1 0.16932 0.15306 0.35011
O O_34_2 0.15338 0.33006 0.40035
Si Si4 0.24895 0.10963 0.40939
O O_44_1 0.21136 0.11596 0.50000
O O_44_2 0.26925 0.00000 0.38635

_iza_sc_Energy_eV_TO2 = 0.001907

_iza_sc_FrameworkDensity = 19.122077

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 42 14.071911301 14.099882870 16.868494409 0.248295951 0.109048145 0.090445508 0.111193340 0.250996428 0.159200595 0.111029524 0.251443750 0.339644017 0.248952078 0.109625059 0.409385135 0.209964843 0.113716417 0.270725981 0.114123684 0.168113149 0.151573240 0.149500491 0.155308210 0.328651493 0.098508706 0.234437666 0.138899411 0.121833199 0.289288347 0.249302658 0.233064889 0.359655999 0.169318456 0.153056322 0.350111014 0.153377123 0.330061454 0.400353848 0.211359374 0.115961076 0.269252789 0.386347620 0.001907292
# Graph Descriptor
# 65
# 4
# 0 0 0 0 
# 11
# 0 20 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 24 1
# 1 0 2
# 2 24 2
# 2 0 3
# 2 3 3
# 3 21 3
# 3 22 3

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65_4_130457 Dupes Run TOTOPOL

CIF file