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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_622_bgbmin.cif
# energy = 0.602158
#FD = 28.62 T-atoms/1000 Angstroms^3

_cell_length_a           5.9778
_cell_length_b           7.3754
_cell_length_c           6.9627
_cell_angle_alpha        90.0000
_cell_angle_beta         65.5689
_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 0.17967 0.20505 0.10037
O O_11_1 0.00000 0.30152 1.00000
O O_11_2 0.27991 0.00000 0.01286
O O_12_1 0.31118 0.31635 0.23248
O O_12_2 0.00002 0.17758 0.32431
Si Si2 0.24850 0.29452 0.50184
O O_22_1 0.50000 0.20710 0.50000
O O_22_2 0.22953 0.50000 0.59264

_iza_sc_Energy_eV_TO2 = 0.602158

_iza_sc_FrameworkDensity = 28.623731

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 22 5.977786377 7.375374177 6.962715423 1.144393752 0.179674153 0.205046792 0.100368207 0.248503585 0.294524419 0.501838014 0.301516855 0.279905065 0.012858081 0.311177328 0.316348051 0.232476880 0.000018222 0.177581735 0.324311910 0.207102616 0.229528509 0.592644701 0.602157660
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 4 1
# 1 7 1
# 1 24 1

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10_2_622 Dupes Run TOTOPOL

CIF file