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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_281113_bgbmin.cif
# energy = 0.025338
#FD = 15.73 T-atoms/1000 Angstroms^3

_cell_length_a           22.1768
_cell_length_b           13.4252
_cell_length_c           6.8322
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07058 0.10873 0.34418
O O_11_1 0.07728 0.00000 0.44849
O O_11_2 0.00000 0.13109 0.30191
O O_12_1 0.10630 0.10618 0.13794
O O_13_1 0.40225 0.30298 0.51731
Si Si2 0.33450 0.38991 0.00000
O O_22_1 0.31996 0.50000 0.08473
O O_23_1 0.35062 0.31684 0.17306
O O_24_1 0.22263 0.15062 0.13084
Si Si3 0.33948 0.29374 0.39636
O O_34_1 0.31138 0.18269 0.40286
O O_34_2 0.20604 0.12418 0.51421
Si Si4 0.25387 0.11502 0.33744
O O_44_1 0.27532 0.00000 0.31714

_iza_sc_Energy_eV_TO2 = 0.025338

_iza_sc_FrameworkDensity = 15.731399

_iza_sc_avgTD10 = 686.750

loop_
_iza_sc_CoordinationSequence
1 4 9 18 30 43 64 90 111 140 181 215 249 296 342 389 
1 4 9 16 27 43 63 88 115 141 171 210 255 300 343 388 
1 4 10 17 28 47 65 86 117 144 169 211 259 295 338 396 
1 4 9 18 29 42 66 93 112 139 177 210 249 302 347 387

loop_
_iza_sc_VertexSymbols
4.4.4.8.6_{3}.8
4.6.4.6_{2}.4.8
4.6.4.6.6.12
4.4.4.12.6.6_{3}

#MMJT_TO_anneal_parms 41 22.176774047 13.425225800 6.832232697 0.070581839 0.108729828 0.344183885 0.334503039 0.389908852 0.000000025 0.339480213 0.293738830 0.396363034 0.253871367 0.115023455 0.337438319 0.077278868 0.448490600 0.131093974 0.301914126 0.106302934 0.106179078 0.137937035 0.402253952 0.302981590 0.517306823 0.319963965 0.084731693 0.350615833 0.316836051 0.173057714 0.222633365 0.150619750 0.130839464 0.311375206 0.182693654 0.402864330 0.206043431 0.124178817 0.514208187 0.275323482 0.317137769 0.025338180
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 10
# 0 23 0
# 0 25 0
# 0 13 1
# 0 14 2
# 1 24 1
# 1 0 2
# 1 13 3
# 2 0 3
# 2 14 3
# 3 23 3

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59_4_281113 Dupes Run TOTOPOL

CIF file