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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14474_bgbmin.cif
# energy = 0.019357
#FD = 18.03 T-atoms/1000 Angstroms^3

_cell_length_a           7.1368
_cell_length_b           8.7716
_cell_length_c           7.1164
_cell_angle_alpha        90.0000
_cell_angle_beta         84.7937
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20734 0.06554 0.02810
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.20116 0.25000 0.03771
O O_12_1 0.35238 0.01106 0.85263
O O_12_2 0.72213 0.00147 0.77757
Si Si2 0.52719 0.06605 0.70771
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.53424 0.25000 0.69976

_iza_sc_Energy_eV_TO2 = 0.019357

_iza_sc_FrameworkDensity = 18.031916

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 7.136786012 8.771614196 7.116416062 1.479929430 0.207343555 0.065542969 0.028095476 0.527185687 0.066046358 0.707708634 0.201159352 0.037707195 0.352381900 0.011058700 0.852626694 0.722125788 0.001472921 0.777566441 0.534237619 0.699762958 0.019357389
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 2 1
# 0 13 1
# 1 13 1
# 1 18 1

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11_2_14474 Dupes Run TOTOPOL

CIF file