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CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_625_bgbmin.cif
# energy = 0.000982
#FD = 19.97 T-atoms/1000 Angstroms^3

_cell_length_a           7.0630
_cell_length_b           8.0388
_cell_length_c           9.7833
_cell_angle_alpha        90.0000
_cell_angle_beta         46.1455
_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 0.19816 0.18969 0.01892
O O_11_1 0.00000 0.25464 1.00000
O O_11_2 0.12452 0.00000 0.09676
O O_12_1 0.17031 0.30818 0.16601
O O_12_2 0.49764 0.19707 0.81319
Si Si2 0.24394 0.31058 0.29023
O O_22_1 0.00000 0.23713 0.50000
O O_22_2 0.30349 0.50000 0.30807

_iza_sc_Energy_eV_TO2 = 0.000982

_iza_sc_FrameworkDensity = 19.972302

_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 7.062978849 8.038826724 9.783288229 0.805390954 0.198164876 0.189694023 0.018916107 0.243943949 0.310582462 0.290232910 0.254640448 0.124518351 0.096762800 0.170305030 0.308177481 0.166008941 0.497642805 0.197067658 0.813187527 0.237127132 0.303487096 0.308072828 0.000982009
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 6 1
# 1 4 1
# 1 24 1

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10_2_625 Dupes Run TOTOPOL

CIF file