Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_134_bgbmin.cif
# energy = 0.628931
#FD = 32.80 T-atoms/1000 Angstroms^3

_cell_length_a           5.2318
_cell_length_b           5.2318
_cell_length_c           8.9111
_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 0.23605 0.16472 0.44034
O O_11_1 0.23602 0.13532 0.98406
O O_11_2 0.32350 0.00000 0.75000
O O_11_3 0.50000 0.30287 0.50000

_iza_sc_Energy_eV_TO2 = 0.628931

_iza_sc_FrameworkDensity = 32.798460

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 10 5.231819669 8.911093625 0.236052527 0.164724544 0.440339924 0.236018143 0.135322751 0.984062316 0.323504179 0.302867923 0.628930993
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 10 0
# 0 18 0
# 0 21 0

Viewer

95a_1_134 Dupes Run TOTOPOL

CIF file