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CIF file

# This CIF file was created by TO_anneal version 1.009

data_117_2_43050_bgbmin.cif
# energy = 0.027471
#FD = 17.98 T-atoms/1000 Angstroms^3

_cell_length_a           10.1781
_cell_length_b           10.1781
_cell_length_c           8.5900
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 b 2'
_symmetry_Int_Tables_number 117

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14543 0.14292 0.06266
O O_11_1 0.00174 0.18427 0.00001
O O_11_2 0.25225 0.24775 0.00000
O O_12_1 0.14483 0.14355 0.24998
Si Si2 0.14419 0.14413 0.43739
O O_22_1 0.18431 0.00005 0.49996
O O_22_2 0.25016 0.24984 0.50000

_iza_sc_Energy_eV_TO2 = 0.027471

_iza_sc_FrameworkDensity = 17.980003

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 19 10.178123596 8.590032025 0.145431527 0.142922100 0.062657853 0.144194101 0.144134340 0.437393140 0.001739920 0.184271865 0.000008542 0.247745286 0.144833600 0.143548241 0.249983886 0.184305944 0.000047473 0.499962675 0.249841640 0.027470608
# Graph Descriptor
# 117
# 2
# 0 0 
# 5
# 0 5 0
# 0 25 0
# 0 0 1
# 1 6 1
# 1 26 1

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117_2_43050 Dupes Run TOTOPOL

CIF file