Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_18_2_800_bgbmin.cif
# energy = 0.070206
#FD = 24.85 T-atoms/1000 Angstroms^3

_cell_length_a           8.8772
_cell_length_b           4.5699
_cell_length_c           7.9369
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16953 0.00002 0.06665
O O_11_1 0.50000 0.50000 0.99999
O O_11_2 0.23189 0.32726 0.07174
O O_12_1 0.32161 0.33615 0.75192
Si Si2 0.33236 0.15076 0.57770
O O_22_1 0.00000 0.50000 0.44455
O O_22_2 0.29531 0.38978 0.42928

_iza_sc_Energy_eV_TO2 = 0.070206

_iza_sc_FrameworkDensity = 24.846112

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 20 8.877157651 4.569908479 7.936885442 0.169534692 0.000020211 0.066646312 0.332363108 0.150762092 0.577699836 0.999988941 0.231887634 0.327260536 0.071740019 0.321613989 0.336154760 0.751924008 0.444549129 0.295312320 0.389783615 0.429275121 0.070205927
# Graph Descriptor
# 18
# 2
# 0 0 
# 5
# 0 3 0
# 0 15 0
# 0 19 1
# 1 9 1
# 1 16 1

Viewer

18_2_800 Dupes Run TOTOPOL

CIF file