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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_166622_bgbmin.cif
# energy = 0.022923
#FD = 16.41 T-atoms/1000 Angstroms^3

_cell_length_a           12.9080
_cell_length_b           21.5458
_cell_length_c           5.2583
_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 0.12121 0.04050 0.25000
O O_11_1 0.00000 0.06033 0.25000
O O_11_2 0.35257 0.50000 0.00000
O O_12_1 0.19372 0.10212 0.25000
Si Si2 0.18289 0.17700 0.25000
O O_23_1 0.29630 0.20828 0.25000
O O_23_2 0.11884 0.19763 0.00000
Si Si3 0.38819 0.25890 0.25000
O O_33_1 0.50000 0.22417 0.25000

_iza_sc_Energy_eV_TO2 = 0.022923

_iza_sc_FrameworkDensity = 16.411436

_iza_sc_avgTD10 = 752.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 93 124 154 189 232 277 325 374 428 
1 4 10 20 32 49 73 97 124 157 193 236 281 325 376 434 
1 4 10 19 32 51 72 96 124 155 196 238 278 324 374 436

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
4.6_{2}.4.6_{2}.6.12_{2}
4.6_{2}.4.6_{2}.6.12_{2}

#MMJT_TO_anneal_parms 19 12.908035643 21.545765883 5.258266179 0.121210104 0.040503748 0.182891575 0.177001005 0.388189772 0.258902675 0.060331956 0.352565380 0.193722887 0.102121000 0.296300028 0.208275905 0.118843636 0.197629827 0.000002334 0.224167260 0.022923310
# Graph Descriptor
# 63
# 3
# 10 10 10 
# 6
# 0 5 0
# 0 9 0
# 0 0 1
# 1 0 2
# 1 17 2
# 2 6 2

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63_3_166622 Dupes Run TOTOPOL

CIF file