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CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_506296_bgbmin.cif
# energy = 0.724284
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.7004
_cell_length_b           20.9889
_cell_length_c           3.2058
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39620 0.13825 0.74980
O O_11_1 0.39641 0.10490 1.24903
O O_12_1 0.27603 0.18183 0.75490
O O_12_2 0.01781 0.18254 0.74728
Si Si2 0.14805 0.17978 0.49215
O O_22_1 0.15036 0.25000 0.25871
O O_23_1 0.14701 0.10697 0.25198
Si Si3 0.14599 0.02854 0.09847
O O_33_1 0.24227 -0.02532 0.27120
O O_33_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.724284

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 1774.667

loop_
_iza_sc_CoordinationSequence
1 4 12 31 60 101 158 222 290 379 487 590 695 830 984 1126 
1 4 12 32 62 105 160 221 298 391 494 600 722 862 1000 1141 
1 4 12 33 66 104 152 223 312 398 494 617 740 859 1000 1169

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.0
6.7_{3}.6.7_{3}.6_{2}.10_{2}
6.7.6.7_{2}.6.7_{3}

#MMJT_TO_anneal_parms 29 10.700435786 20.988893504 3.205838058 0.396204737 0.138247723 0.749800909 0.148047982 0.179775746 0.492151736 0.145987626 0.028538137 0.098465902 0.396411423 0.104900571 1.249026614 0.276027933 0.181825294 0.754900410 0.017806737 0.182539523 0.747284399 0.150359427 0.258708854 0.147014441 0.106972454 0.251978564 0.242272452 -0.025321973 0.271195263 0.724284093
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 0 1
# 0 16 1
# 1 19 1
# 1 0 2
# 2 3 2
# 2 9 2

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62_3_506296 Dupes Run TOTOPOL

CIF file