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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_21630_bgbmin.cif
# energy = 0.250196
#FD = 23.02 T-atoms/1000 Angstroms^3

_cell_length_a           9.2061
_cell_length_b           8.6050
_cell_length_c           8.7731
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10111 0.34022 0.15028
O O_11_1 0.00000 0.22688 0.25000
O O_12_1 0.24957 0.25121 0.10577
O O_12_2 0.35894 0.00192 0.25145
O O_12_3 0.00135 0.35416 0.49989
Si Si2 0.39817 0.16255 0.15131
O O_22_1 0.50000 0.27658 0.25000

_iza_sc_Energy_eV_TO2 = 0.250196

_iza_sc_FrameworkDensity = 23.021848

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 20 9.206100390 8.605011898 8.773090732 0.101114971 0.340218302 0.150282474 0.398167333 0.162549790 0.151312956 0.226882530 0.249569490 0.251212875 0.105766425 0.358939338 0.001922892 0.251445240 0.001350520 0.354161665 0.499893612 0.276577109 0.250195917
# Graph Descriptor
# 20
# 2
# 0 0 
# 5
# 0 15 0
# 0 0 1
# 0 17 1
# 0 25 1
# 1 16 1

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20_2_21630 Dupes Run TOTOPOL

CIF file