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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_633_bgbmin.cif
# energy = 0.638108
#FD = 24.03 T-atoms/1000 Angstroms^3

_cell_length_a           17.2678
_cell_length_b           8.9986
_cell_length_c           6.7955
_cell_angle_alpha        90.0000
_cell_angle_beta         161.6244
_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 0.22953 0.17529 0.40634
O O_11_1 0.00000 0.21071 1.00000
O O_11_2 0.20734 0.00000 0.29787
O O_12_1 0.16504 0.28357 0.03495
O O_12_2 0.50000 0.19744 0.81771
Si Si2 0.40300 0.34276 0.49079
O O_22_1 0.50000 0.31251 0.50000
O O_22_2 0.49967 0.50000 0.81012

_iza_sc_Energy_eV_TO2 = 0.638108

_iza_sc_FrameworkDensity = 24.032934

_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 17.267845520 8.998624545 6.795486541 2.820877740 0.229529332 0.175288205 0.406341579 0.402999501 0.342762511 0.490788384 0.210708535 0.207335882 0.297868634 0.165044214 0.283571929 0.034945499 0.499996927 0.197436614 0.817710399 0.312508676 0.499668597 0.810117718 0.638108239
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 8 1
# 1 7 1
# 1 24 1

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10_2_633 Dupes Run TOTOPOL

CIF file