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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_3788_bgbmin.cif
# energy = 0.031498
#FD = 19.58 T-atoms/1000 Angstroms^3

_cell_length_a           13.6638
_cell_length_b           13.3704
_cell_length_c           11.1836
_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 0.25000 0.11941 0.13266
O O_11_1 0.28706 0.15089 0.00000
O O_11_2 0.25456 0.00000 0.14515
O O_12_1 0.13770 0.15546 0.15178
O O_12_2 0.32175 0.16769 0.23415
Si Si2 0.11588 0.23102 0.26039
O O_22_1 0.00000 0.25659 0.26722
O O_23_1 0.15197 0.17695 0.38324
Si Si3 0.11745 0.11427 0.50000
O O_33_1 0.00000 0.10767 0.50000
O O_33_2 0.16199 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.031498

_iza_sc_FrameworkDensity = 19.577729

_iza_sc_avgTD10 = 857.400

loop_
_iza_sc_CoordinationSequence
1 4 10 22 37 53 80 113 141 178 225 267 313 370 433 501 
1 4 10 20 36 57 79 106 142 181 220 266 319 374 429 490 
1 4 9 18 33 55 83 110 137 175 222 269 317 370 433 499

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.4.6.8_{3}.8_{2}.8_{4}
4.6.4.6.4.8_{4}

#MMJT_TO_anneal_parms 28 13.663814610 13.370420747 11.183574894 0.249999754 0.119409476 0.132659693 0.115883121 0.231021041 0.260386877 0.117454919 0.114272195 0.287058074 0.150889409 0.254558904 0.145146206 0.137696056 0.155455890 0.151783302 0.321754649 0.167686796 0.234153132 0.256586652 0.267217040 0.151966506 0.176951696 0.383237460 0.107673875 0.161985033 0.031498436
# Graph Descriptor
# 65
# 3
# 0 0 17 
# 8
# 0 20 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 24 1
# 1 0 2
# 2 5 2
# 2 11 2

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65_3_3788 Dupes Run TOTOPOL

CIF file