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CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_498973_bgbmin.cif
# energy = 0.746438
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.7634
_cell_length_b           20.6990
_cell_length_c           3.2318
_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 0.39588 0.13942 0.24720
O O_11_1 0.39640 0.10629 0.74747
O O_12_1 0.27579 0.18374 0.25225
O O_12_2 0.01824 0.18343 0.25928
Si Si2 0.14655 0.17942 0.00000
O O_22_1 0.14295 0.25000 -0.24673
O O_23_1 0.14601 0.10670 -0.22888
Si Si3 0.14553 0.02953 0.61281
O O_33_1 0.23973 -0.02478 0.79821
O O_33_2 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.746438

_iza_sc_FrameworkDensity = 33.333077

_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 10.763376284 20.699004945 3.231750615 0.395880424 0.139424333 0.247197015 0.146545809 0.179420387 0.000000217 0.145528967 0.029527740 0.612812403 0.396400848 0.106289188 0.747471208 0.275793371 0.183742520 0.252252254 0.018236306 0.183428349 0.259283383 0.142947111 -0.246725157 0.146008096 0.106698297 -0.228883989 0.239733654 -0.024777935 0.798207728 0.746437680
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 0 1
# 0 15 1
# 1 19 1
# 1 2 2
# 2 3 2
# 2 10 2

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62_3_498973 Dupes Run TOTOPOL

CIF file