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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_21319_bgbmin.cif
# energy = 0.778088
#FD = 20.73 T-atoms/1000 Angstroms^3

_cell_length_a           14.3250
_cell_length_b           14.3250
_cell_length_c           3.7621
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08051 0.39948 0.32473
O O_11_1 0.00000 0.41090 1.00000
O O_11_2 0.10722 0.50000 0.50000
O O_12_1 0.16198 0.36794 0.11465
O O_12_2 0.09458 0.30467 0.58367
Si Si2 0.11047 0.26896 0.00000
O O_22_1 0.00000 0.23820 1.00000
O O_22_2 0.18022 0.18022 0.01046

_iza_sc_Energy_eV_TO2 = 0.778088

_iza_sc_FrameworkDensity = 20.725356

_iza_sc_avgTD10 = 958.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 60 88 115 150 201 262 319 354 390 469 581 
1 4 11 23 38 58 86 124 167 208 246 289 357 437 501 562

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6.6.6_{3}.6_{3}.8

#MMJT_TO_anneal_parms 19 14.324952389 3.762110995 0.080514243 0.399478837 0.324730993 0.110472217 0.268961404 0.000002475 0.410899317 0.107220196 0.161976713 0.367941529 0.114650198 0.094584113 0.304673016 0.583667226 0.238201255 0.180224886 0.010463462 0.778088075
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 24 0
# 0 34 0
# 0 0 1
# 0 1 1
# 1 24 1
# 1 42 1

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111_2_21319 Dupes Run TOTOPOL

CIF file