Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_51950_bgbmin.cif
# energy = 0.909540
#FD = 30.07 T-atoms/1000 Angstroms^3

_cell_length_a           9.9143
_cell_length_b           7.2194
_cell_length_c           7.4338
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40978 0.24997 0.42761
O O_11_1 0.50135 0.25000 0.25000
O O_12_1 0.38086 0.02765 0.39535
O O_12_2 0.28147 0.09225 0.07383
O O_12_3 0.00706 0.16658 0.08649
Si Si2 0.13803 0.07209 0.18595
O O_22_1 0.19357 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.909540

_iza_sc_FrameworkDensity = 30.070606

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736 
1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 20 9.914302681 7.219426660 7.433835024 0.409784075 0.249972121 0.427610345 0.138028707 0.072091434 0.185952053 0.501350690 0.380859747 0.027648991 0.395349111 0.281468684 0.092248463 0.073831818 0.007055644 0.166582507 0.086486627 0.193566680 0.909539574
# Graph Descriptor
# 52
# 2
# 0 0 
# 5
# 0 5 0
# 0 3 1
# 0 5 1
# 0 18 1
# 1 5 1

Viewer

52_2_51950 Dupes Run TOTOPOL

CIF file