Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_8952_bgbmin.cif
# energy = 0.964332
#FD = 23.00 T-atoms/1000 Angstroms^3

_cell_length_a           12.0880
_cell_length_b           12.0880
_cell_length_c           4.7608
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05929 0.37257 0.24445
O O_11_1 0.00000 0.50000 0.24579
O O_11_2 0.00000 0.29179 1.00000
O O_12_1 0.11525 0.34343 0.56339
O O_12_2 0.17459 0.33992 0.10107
Si Si2 0.21471 0.38582 0.81491
O O_22_1 0.21364 0.50000 1.00000
O O_22_2 0.33832 0.33832 0.74965

_iza_sc_Energy_eV_TO2 = 0.964332

_iza_sc_FrameworkDensity = 22.999954

_iza_sc_avgTD10 = 1115.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 40 69 94 124 190 249 307 370 406 497 624 708 
1 4 12 25 39 63 103 145 192 241 294 361 453 522 618 706

loop_
_iza_sc_VertexSymbols
4.6_{2}.5.6.5.6
5_{2}.6.6.6.6_{2}.8

#MMJT_TO_anneal_parms 19 12.088029443 4.760822677 0.059289682 0.372566105 0.244447405 0.214709682 0.385822313 0.814908322 0.245794208 0.291790027 0.115252942 0.343429383 0.563391681 0.174590625 0.339922850 0.101068020 0.213639897 0.338316796 0.749651473 0.964331796
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 6 0
# 0 24 0
# 0 0 1
# 0 2 1
# 1 35 1
# 1 42 1

Viewer

111_2_8952 Dupes Run TOTOPOL

CIF file