Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_365403_bgbmin.cif
# energy = 0.988639
#FD = 27.73 T-atoms/1000 Angstroms^3

_cell_length_a           7.0702
_cell_length_b           7.0702
_cell_length_c           23.0856
_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 0.00615 0.70536 0.03822
O O_11_1 0.00000 0.50000 0.07393
O O_11_2 0.18477 0.18477 0.00000
O O_12_1 0.12966 0.86628 0.07537
O O_12_2 0.16176 0.58979 0.00000
Si Si2 0.35791 0.84465 0.06892
O O_22_1 0.50000 1.00000 0.08637
O O_22_2 0.45051 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.988639

_iza_sc_FrameworkDensity = 27.730010

_iza_sc_avgTD10 = 1068.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 45 69 97 135 181 233 284 341 407 482 565 647 
1 4 10 22 40 65 100 136 173 223 280 342 409 480 556 635

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.6_{2}.8_{4}
4.8_{5}.4.8_{5}.8_{2}.10_{8}

#MMJT_TO_anneal_parms 18 7.070157225 23.085634082 0.006147486 0.705360261 0.038215226 0.357907269 0.844646108 0.068918694 0.073929052 0.184770901 0.129661298 0.866280488 0.075370444 0.161764186 0.589792917 0.000000586 0.086367713 0.450513658 0.988638876
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 18 0
# 0 0 1
# 0 22 1
# 1 8 1
# 1 14 1

Viewer

98_2_365403 Dupes Run TOTOPOL

CIF file