Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_195600_bgbmin.cif
# energy = 0.242450
#FD = 18.27 T-atoms/1000 Angstroms^3

_cell_length_a           8.6421
_cell_length_b           8.6421
_cell_length_c           23.4524
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11767 0.11270 0.09145
O O_11_1 0.00000 1.00000 0.12500
O O_11_2 0.20698 0.25000 0.12500
O O_12_1 0.23539 0.99459 0.06069
O O_12_2 0.00000 0.20046 0.05105
Si Si2 0.18910 0.81153 0.05946
O O_22_1 0.23953 0.75000 0.12500
O O_22_2 0.26540 0.73460 0.00000

_iza_sc_Energy_eV_TO2 = 0.242450

_iza_sc_FrameworkDensity = 18.269488

_iza_sc_avgTD10 = 574.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 19 30 48 74 94 121 152 195 224 264 312 380 
1 4 8 13 20 31 50 75 100 125 160 200 229 267 316 369

loop_
_iza_sc_VertexSymbols
3.4.3.14_{2}.6_{2}.0
3.14_{3}.4.6_{2}.6_{2}.14

#MMJT_TO_anneal_parms 18 8.642077606 23.452398736 0.117669431 0.112699599 0.091452548 0.189098353 0.811533201 0.059462952 0.124999970 0.206981616 0.235386436 0.994590385 0.060694508 0.000001629 0.200464377 0.051046404 0.239534134 0.734603973 0.242450394
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 3 0
# 0 13 0
# 0 2 1
# 0 4 1
# 1 14 1
# 1 22 1

Viewer

98_2_195600 Dupes Run TOTOPOL

CIF file