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CIF file

# This CIF file was created by TO_anneal version 1.007

data_10_1_1_bgbmin.cif
# energy = 0.075227
#FD = 17.72 T-atoms/1000 Angstroms^3

_cell_length_a           8.0485
_cell_length_b           5.4730
_cell_length_c           8.6022
_cell_angle_alpha        90.0000
_cell_angle_beta         143.4343
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33000 0.25000 0.21011
O O_11_1 0.00000 0.25000 1.00000
O O_11_2 0.50000 0.25000 0.50000
O O_11_3 0.40601 0.00000 0.17219
O O_11_4 0.40602 0.50000 0.17220

_iza_sc_Energy_eV_TO2 = 0.075227

_iza_sc_FrameworkDensity = 17.719546

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 13 8.048504291 5.472962388 8.602214642 2.503401323 0.330002839 0.250000574 0.210107050 0.250004379 0.250000542 0.406006215 0.172191541 0.406022806 0.172197857 0.075227429
# Graph Descriptor
# 10
# 1
# 0 
# 4
# 0 3 0
# 0 7 0
# 0 21 0
# 0 24 0

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10_1_1 Dupes Run TOTOPOL

CIF file