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CIF file

# This CIF file was created by TO_anneal version 1.011

data_68_2_104226_bgbmin.cif
# energy = 0.941801
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.1502
_cell_length_b           6.0163
_cell_length_c           13.1329
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'C c c e:1'
_symmetry_Int_Tables_number 68

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12445 0.37688 0.27739
O O_11_1 0.25000 0.25000 0.27237
O O_11_2 0.00000 0.25000 0.25000
O O_12_1 0.11277 0.47161 0.16367
O O_12_2 0.13535 0.06355 0.12206
Si Si2 0.11162 0.31791 0.06749
O O_22_1 0.00000 0.20931 0.50000
O O_22_2 0.18978 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.941801

_iza_sc_FrameworkDensity = 33.333329

_iza_sc_avgTD10 = 1793.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 66 110 159 234 309 386 501 604 710 856 1001 1135 
1 4 11 30 60 102 163 230 302 391 480 596 714 846 977 1153

loop_
_iza_sc_VertexSymbols
6.6.6.6.7_{2}.9
4.6_{2}.7_{2}.8_{2}.7_{2}.14_{5}

#MMJT_TO_anneal_parms 18 12.150174708 6.016293622 13.132872981 0.124452136 0.376884194 0.277393033 0.111621381 0.317905486 0.067491422 0.272368436 0.112765195 0.471606643 0.163668976 0.135352385 0.063552913 0.122057384 0.209313464 0.189778376 0.941800745
# Graph Descriptor
# 68
# 2
# 0 0 
# 6
# 0 1 0
# 0 14 0
# 0 0 1
# 0 17 1
# 1 4 1
# 1 12 1

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68_2_104226 Dupes Run TOTOPOL

CIF file