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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_253546_bgbmin.cif
# energy = 0.662076
#FD = 29.96 T-atoms/1000 Angstroms^3

_cell_length_a           8.7115
_cell_length_b           3.7370
_cell_length_c           11.9348
_cell_angle_alpha        90.0000
_cell_angle_beta         43.4201
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05237 0.77736 0.07735
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 0.14527 0.50378 0.10522
O O_12_2 0.28974 0.00309 -0.04065
O O_12_3 0.16851 0.00320 0.25055
Si Si2 0.29194 0.22792 0.07795
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.662076

_iza_sc_FrameworkDensity = 29.955885

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 19 8.711547724 3.736999694 11.934828152 0.757824074 0.052367403 0.777357644 0.077348060 0.291936135 0.227917729 0.077951843 0.145270274 0.503782522 0.105216422 0.289742008 0.003087079 -0.040653321 0.168509136 0.003198705 0.250554708 0.662075595
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 1 1
# 0 4 1
# 1 17 1

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13_2_253546 Dupes Run TOTOPOL

CIF file