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CIF file

# This CIF file was created by TO_anneal version 1.009

data_61_2_8908_bgbmin.cif
# energy = 0.010658
#FD = 26.99 T-atoms/1000 Angstroms^3

_cell_length_a           8.3140
_cell_length_b           8.4475
_cell_length_c           8.4406
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_Int_Tables_number 61

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34513 0.34003 0.38190
O O_12_1 0.19976 0.25916 0.28853
O O_12_2 0.47898 0.20573 0.42425
O O_12_3 0.27297 0.08183 0.04300
O O_12_4 0.42395 0.47542 0.26949
Si Si2 0.13205 0.12928 0.16816

_iza_sc_Energy_eV_TO2 = 0.010658

_iza_sc_FrameworkDensity = 26.990342

_iza_sc_avgTD10 = 1166.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 49 77 109 148 194 244 301 365 433 508 590 676 
1 4 12 27 49 77 109 148 194 244 301 365 433 508 590 676

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 21 8.314010505 8.447462452 8.440628070 0.345128208 0.340028324 0.381898354 0.132048237 0.129283077 0.168159319 0.199762006 0.259159946 0.288529364 0.478979549 0.205727864 0.424251420 0.272973180 0.081830311 0.042996889 0.423951411 0.475420626 0.269490323 0.010657755
# Graph Descriptor
# 61
# 2
# 0 0 
# 4
# 0 0 1
# 0 21 1
# 0 23 1
# 0 25 1

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61_2_8908 Dupes Run TOTOPOL

CIF file