Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_28832_bgbmin.cif
# energy = 0.594540
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0957
_cell_length_b           6.0957
_cell_length_c           12.9179
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26407 0.13032 0.08425
O O_11_1 0.00000 1.00000 0.10396
O O_11_2 0.50000 1.00000 0.10730
O O_12_1 0.32292 0.34217 0.15953
O O_12_2 0.24618 0.69734 0.02973
Si Si2 0.23208 0.58746 0.14613
O O_22_1 0.00000 0.50000 0.14635
O O_22_2 0.24744 0.74744 0.25000

_iza_sc_Energy_eV_TO2 = 0.594540

_iza_sc_FrameworkDensity = 33.333330

_iza_sc_avgTD10 = 1605.000

loop_
_iza_sc_CoordinationSequence
1 4 11 28 56 101 141 209 279 343 451 533 629 772 875 994 
1 4 10 26 54 92 144 199 273 352 431 532 643 741 883 1013

loop_
_iza_sc_VertexSymbols
4.7_{4}.7_{2}.7_{2}.7_{2}.7_{2}
4.7_{4}.4.9.7_{4}.9_{3}

#MMJT_TO_anneal_parms 18 6.095712367 12.917912791 0.264070074 0.130323087 0.084251849 0.232079661 0.587460721 0.146128231 0.103955324 0.107296957 0.322921448 0.342167192 0.159527860 0.246180204 0.697337929 0.029730400 0.146349557 0.747438234 0.594540439
# Graph Descriptor
# 118
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 15 1
# 1 4 1
# 1 19 1

Viewer

118_2_28832 Dupes Run TOTOPOL

CIF file