Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_3_3095_bgbmin.cif
# energy = 0.005528
#FD = 17.54 T-atoms/1000 Angstroms^3

_cell_length_a           13.4064
_cell_length_b           13.3402
_cell_length_c           7.6517
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11842 0.11501 0.02768
O O_11_1 0.14850 0.00000 -0.01566
O O_11_2 0.00000 0.12233 0.06548
O O_12_1 0.17888 0.15308 0.19884
O O_13_1 0.14710 0.18599 -0.13656
Si Si2 0.24042 0.11462 0.36801
O O_22_1 0.27601 0.00000 0.33669
O O_23_1 0.33772 0.18490 0.39721
O O_23_2 0.33037 0.37979 0.46050
Si Si3 0.38045 0.29366 0.33943
O O_33_1 0.50000 0.29560 0.36453

_iza_sc_Energy_eV_TO2 = 0.005528

_iza_sc_FrameworkDensity = 17.537907

_iza_sc_avgTD10 = 772.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447 
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444 
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.6
4.4.6.6.6.8
4.4.6.6.6.8

#MMJT_TO_anneal_parms 32 13.406416090 13.340184113 7.651717902 0.118422900 0.115008103 0.027684611 0.240424364 0.114618587 0.368014515 0.380452765 0.293660596 0.339426486 0.148502731 -0.015656074 0.122326556 0.065479524 0.178879011 0.153080013 0.198841185 0.147095355 0.185986079 -0.136558299 0.276014114 0.336688876 0.337716232 0.184900210 0.397210958 0.330366155 0.379792583 0.460498539 0.295604326 0.364527249 0.005528367
# Graph Descriptor
# 59
# 3
# 0 0 0 
# 8
# 0 23 0
# 0 25 0
# 0 0 1
# 0 13 2
# 1 23 1
# 1 0 2
# 1 14 2
# 2 26 2

Viewer

59_3_3095 Dupes Run TOTOPOL

CIF file