Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_1093_bgbmin.cif
# energy = 1.872115
#FD = 29.53 T-atoms/1000 Angstroms^3

_cell_length_a           9.5499
_cell_length_b           9.5499
_cell_length_c           2.9708
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36906 0.13002 0.61449
O O_11_1 0.50000 0.22808 0.50000
O O_11_2 0.50000 0.11450 1.00000
O O_11_3 0.29828 0.00000 0.25000
O O_11_4 0.25206 0.25206 0.62500

_iza_sc_Energy_eV_TO2 = 1.872115

_iza_sc_FrameworkDensity = 29.527119

_iza_sc_avgTD10 = 1485.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 56 92 136 192 248 316 400 478 574 686 786 908

loop_
_iza_sc_VertexSymbols
6.6.6.6_{3}.6_{3}.10_{8}

#MMJT_TO_anneal_parms 9 9.549897224 2.970787054 0.369063269 0.130021435 0.614485342 0.228081016 0.114495646 0.298277959 0.252061333 1.872114853
# Graph Descriptor
# 95
# 1
# 0 
# 4
# 0 21 0
# 0 22 0
# 0 23 0
# 0 28 0

Viewer

95a_1_1093 Dupes Run TOTOPOL

CIF file