Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_322_bgbmin.cif
# energy = 0.238888
#FD = 25.76 T-atoms/1000 Angstroms^3

_cell_length_a           9.2249
_cell_length_b           7.7140
_cell_length_c           5.4390
_cell_angle_alpha        90.0000
_cell_angle_beta         126.6302
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.19438 0.24171
O O_11_1 0.00000 0.31445 1.00000
O O_11_2 0.00000 0.29667 0.50000
O O_11_3 0.09432 0.00000 0.32780
O O_12_1 0.21864 0.16983 0.00002
Si Si2 0.38390 0.30534 0.12934
O O_22_1 0.50000 0.25354 1.00000
O O_22_2 0.50000 0.29909 0.50000
O O_22_3 0.30434 0.50000 0.01497

_iza_sc_Energy_eV_TO2 = 0.238888

_iza_sc_FrameworkDensity = 25.756301

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 9.224866543 7.714040883 5.438984975 2.210114261 0.000000166 0.194377797 0.241711896 0.383903540 0.305335354 0.129342868 0.314448496 0.296667496 0.094323491 0.327801524 0.218638440 0.169833445 0.000015036 0.253543356 0.299091031 0.304343477 0.014971467 0.238888328
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 3 1
# 1 6 1
# 1 7 1
# 1 24 1

Viewer

10_2_322 Dupes Run TOTOPOL

CIF file