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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_130472_bgbmin.cif
# energy = 0.050712
#FD = 21.85 T-atoms/1000 Angstroms^3

_cell_length_a           13.0314
_cell_length_b           13.3714
_cell_length_c           16.8074
_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 0.19836 0.11575 0.09031
O O_11_1 0.16564 0.14397 0.00000
O O_11_2 0.16852 0.00000 0.10810
O O_12_1 0.13679 0.18892 0.15301
O O_12_2 0.32210 0.13049 0.10067
Si Si2 0.12278 0.30834 0.17239
O O_22_1 0.00000 0.33613 0.17956
O O_23_1 0.31390 0.16090 0.25206
Si Si3 0.25000 0.11993 0.32850
O O_33_1 0.23759 0.00000 0.32370
O O_34_1 0.13883 0.17172 0.34009
O O_34_2 0.31462 0.15116 0.40641
Si Si4 0.11561 0.24910 0.41397
O O_44_1 0.13350 0.19635 0.50000
O O_44_2 0.00000 0.28671 0.40773

_iza_sc_Energy_eV_TO2 = 0.050712

_iza_sc_FrameworkDensity = 21.853039

_iza_sc_avgTD10 = 957.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553 
1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556 
1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556 
1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.6.6_{2}.8_{4}.6_{3}.8_{3}
4.6.6_{2}.8_{4}.6_{3}.8_{3}
4.4.6.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 42 13.031395099 13.371407937 16.807382570 0.198359292 0.115749356 0.090313022 0.122784834 0.308343665 0.172387583 0.249999028 0.119930152 0.328500343 0.115611234 0.249101537 0.413966250 0.165637437 0.143974221 0.168523083 0.108101593 0.136790438 0.188919158 0.153007556 0.322098706 0.130489130 0.100666313 0.336125679 0.179555734 0.313904582 0.160900233 0.252063789 0.237587728 0.323696860 0.138833066 0.171720157 0.340088779 0.314615971 0.151164256 0.406408751 0.133497778 0.196354408 0.286706645 0.407732901 0.050712331
# 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 3 2
# 2 22 2
# 2 0 3
# 2 3 3
# 3 21 3
# 3 24 3

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65_4_130472 Dupes Run TOTOPOL

CIF file