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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_497209_bgbmin.cif
# energy = 0.739498
#FD = 25.27 T-atoms/1000 Angstroms^3

_cell_length_a           7.0105
_cell_length_b           7.0105
_cell_length_c           25.7707
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26447 0.52766 0.12500
O O_11_1 0.50000 0.50000 0.12446
O O_12_1 0.16594 0.44748 0.06895
O O_12_2 0.13717 0.83586 0.08192
O O_12_3 0.24154 0.13474 0.08613
Si Si2 0.07724 0.22905 0.05611
O O_22_1 0.13432 0.13432 0.00000

_iza_sc_Energy_eV_TO2 = 0.739498

_iza_sc_FrameworkDensity = 25.265040

_iza_sc_avgTD10 = 1260.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 76 108 160 212 272 345 420 511 599 707 815 
1 4 10 23 47 73 111 161 211 270 357 429 502 618 687 795

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{6}.8_{2}.8_{6}
4.6_{2}.4.8.6_{2}.8_{4}

#MMJT_TO_anneal_parms 19 7.010543477 25.770723632 0.264470796 0.527657544 0.124999941 0.077238450 0.229045420 0.056110092 0.124455922 0.165939860 0.447480191 0.068954024 0.137169227 0.835856690 0.081917669 0.241542127 0.134736105 0.086131405 0.134319944 0.739498117
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 7 0
# 0 0 1
# 0 9 1
# 0 13 1
# 1 15 1

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98_2_497209 Dupes Run TOTOPOL

CIF file