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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_49834_bgbmin.cif
# energy = 0.004352
#FD = 22.37 T-atoms/1000 Angstroms^3

_cell_length_a           4.9940
_cell_length_b           25.7036
_cell_length_c           8.3572
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00953 0.05796 0.18444
O O_11_1 0.50000 0.50000 0.26123
O O_11_2 -0.08987 0.05566 0.00000
O O_12_1 -0.18358 0.42166 0.19151
O O_12_2 -0.18382 0.09717 0.28429
Si Si2 0.00164 0.39163 0.32112
O O_22_1 -0.07004 0.41189 0.50000
O O_23_1 0.43747 0.17016 0.30876
Si Si3 0.49998 0.21577 0.18009
O O_33_1 0.46456 0.19342 0.00000
O O_33_2 0.80428 0.23496 0.20667

_iza_sc_Energy_eV_TO2 = 0.004352

_iza_sc_FrameworkDensity = 22.372312

_iza_sc_avgTD10 = 976.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 66 90 121 165 212 253 298 363 437 498 560 
1 4 12 25 40 63 95 129 161 198 255 316 365 419 491 577 
1 4 10 21 38 61 87 118 160 206 249 296 358 430 495 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.8_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 31 4.993952493 25.703567519 8.357234010 0.009534150 0.057955286 0.184444778 0.001638957 0.391634531 0.321116594 0.499979889 0.215768282 0.180094639 0.261232065 -0.089873706 0.055657367 -0.183577003 0.421655323 0.191514098 -0.183815260 0.097170273 0.284288178 -0.070038189 0.411892844 0.437472113 0.170157568 0.308759168 0.464562217 0.193424360 0.804275897 0.234958257 0.206665421 0.004351599
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 23 1
# 0 24 1
# 1 22 1
# 1 24 2
# 2 21 2
# 2 23 2

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55_3_49834 Dupes Run TOTOPOL

CIF file