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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_84908_bgbmin.cif
# energy = 0.005310
#FD = 22.26 T-atoms/1000 Angstroms^3

_cell_length_a           25.4429
_cell_length_b           4.9273
_cell_length_c           17.2003
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39015 0.09845 0.08707
O O_11_1 0.09513 0.50000 0.00000
O O_12_1 0.32723 0.08000 0.10043
O O_13_1 0.40835 0.41014 0.09848
O O_13_2 0.07935 0.41016 0.14985
Si Si2 0.28309 0.17969 0.16235
O O_22_1 0.30485 0.13346 0.25000
O O_22_2 0.23024 0.00001 0.14988
Si Si3 0.06293 0.09621 0.16339
O O_33_1 0.08087 0.00281 0.25000
O O_33_2 0.00000 0.06232 0.15470

_iza_sc_Energy_eV_TO2 = 0.005310

_iza_sc_FrameworkDensity = 22.259934

_iza_sc_avgTD10 = 976.000

loop_
_iza_sc_CoordinationSequence
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 
1 4 11 24 43 66 90 121 165 212 253 298 363 437 498 560

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

#MMJT_TO_anneal_parms 31 25.442927667 4.927347269 17.200343399 0.390149200 0.098453854 0.087073010 0.283093743 0.179687759 0.162349433 0.062929992 0.096205241 0.163394420 0.095131979 0.327225928 0.079996516 0.100429234 0.408354401 0.410135992 0.098481137 0.079347374 0.410159265 0.149850950 0.304854728 0.133455558 0.230242848 0.000007270 0.149879840 0.080868439 0.002812371 0.062316761 0.154700053 0.005309576
# Graph Descriptor
# 63
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 0 1
# 0 25 2
# 0 26 2
# 1 18 1
# 1 25 1
# 2 18 2
# 2 23 2

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63_3_84908 Dupes Run TOTOPOL

CIF file