Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_21_1_19_bgbmin.cif
# energy = 4.377497
#FD = 32.50 T-atoms/1000 Angstroms^3

_cell_length_a           4.3503
_cell_length_b           4.3757
_cell_length_c           6.4656
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 2'
_symmetry_Int_Tables_number 21

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.24987
O O_11_1 0.25000 0.25000 0.32606
O O_11_2 0.00000 0.50000 1.00000
O O_11_3 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 4.377497

_iza_sc_FrameworkDensity = 32.499988

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 5 4.350334735 4.375684632 6.465589207 0.249871329 0.326058741 4.377496903
# Graph Descriptor
# 21
# 1
# 2 
# 3
# 0 9 0
# 0 12 0
# 0 13 0

Viewer

21_1_19 Dupes Run TOTOPOL

CIF file