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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_66443_bgbmin.cif
# energy = 0.043383
#FD = 20.65 T-atoms/1000 Angstroms^3

_cell_length_a           17.1196
_cell_length_b           21.2745
_cell_length_c           8.5098
_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 0.18570 0.19492 0.17603
O O_11_1 0.25000 0.25000 0.20183
O O_11_2 0.15090 0.19959 0.00000
O O_12_1 0.21903 0.12442 0.20500
O O_13_1 0.11715 0.20770 0.29775
Si Si2 0.25000 0.06812 0.31714
O O_22_1 0.22898 0.08304 0.50000
O O_22_2 0.21363 0.00000 0.26704
O O_24_1 0.15460 0.43442 0.29524
Si Si3 0.09215 0.27887 0.33424
O O_33_1 0.13005 0.30187 0.50000
O O_33_2 0.00000 0.28000 0.34808
O O_34_1 0.11394 0.32512 0.19018
Si Si4 0.09159 0.39903 0.18044
O O_44_1 0.10265 0.42296 0.00000
O O_44_2 0.00000 0.40997 0.23497

_iza_sc_Energy_eV_TO2 = 0.043383

_iza_sc_FrameworkDensity = 20.649408

_iza_sc_avgTD10 = 886.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 58 86 112 146 187 229 279 330 385 447 514 
1 4 11 24 39 56 80 111 149 190 232 279 330 386 449 518 
1 4 10 20 34 56 85 114 145 182 228 279 327 383 449 514 
1 4 10 20 34 53 79 112 149 188 228 272 326 387 450 516

loop_
_iza_sc_VertexSymbols
4.6.5.6.5.6
4.5.6.8_{2}.6.8_{3}
4.5.4.6.6.8_{2}
4.5.4.6.6.8_{3}

#MMJT_TO_anneal_parms 42 17.119576519 21.274532468 8.509799635 0.185703403 0.194920967 0.176034509 0.249999782 0.068124573 0.317140534 0.092148362 0.278867786 0.334236000 0.091589349 0.399033986 0.180436100 0.201829963 0.150895387 0.199591627 0.219034981 0.124420159 0.205003952 0.117152349 0.207702936 0.297751993 0.228977126 0.083041592 0.213626100 0.267042534 0.154597658 0.434421594 0.295241011 0.130052660 0.301869624 0.279995319 0.348083431 0.113938266 0.325120807 0.190182614 0.102649780 0.422964646 0.409968885 0.234974186 0.043383402
# Graph Descriptor
# 65
# 4
# 0 0 0 0 
# 12
# 0 3 0
# 0 20 0
# 0 0 1
# 0 0 2
# 1 21 1
# 1 22 1
# 1 3 3
# 2 21 2
# 2 24 2
# 2 0 3
# 3 20 3
# 3 24 3

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65_4_66443 Dupes Run TOTOPOL

CIF file