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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_775838_bgbmin.cif
# energy = 0.957406
#FD = 24.95 T-atoms/1000 Angstroms^3

_cell_length_a           7.0678
_cell_length_b           6.1443
_cell_length_c           14.7647
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22436 0.03466 0.15172
O O_11_1 0.25000 -0.08467 0.25000
O O_11_2 0.00000 0.04875 0.13075
O O_12_1 0.30577 0.29468 0.16241
O O_13_1 0.31936 0.11534 -0.06982
Si Si2 0.50000 0.41991 0.13402
O O_23_1 0.50000 0.32306 0.05602
O O_23_2 0.50000 0.65420 0.07971
Si Si3 0.50000 0.15499 0.00000

_iza_sc_Energy_eV_TO2 = 0.957406

_iza_sc_FrameworkDensity = 24.954107

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 23 7.067784573 6.144257246 14.764721113 0.224359153 0.034657922 0.151716011 0.419908106 0.134017994 0.154987621 0.000001217 -0.084673376 0.048748037 0.130754234 0.305765062 0.294680577 0.162414746 0.319360635 0.115344120 -0.069819988 0.323063521 0.056023083 0.654196812 0.079713527 0.957406235
# Graph Descriptor
# 53
# 3
# 0 12 12 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 6 2
# 1 0 2
# 1 7 2

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53_3_775838 Dupes Run TOTOPOL

CIF file