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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_56433_bgbmin.cif
# energy = 0.008176
#FD = 17.11 T-atoms/1000 Angstroms^3

_cell_length_a           14.9047
_cell_length_b           18.7129
_cell_length_c           10.0595
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25086 0.06794 0.09832
O O_11_1 0.25633 0.50000 0.00000
O O_11_2 0.25772 0.03975 0.25000
O O_12_1 0.16245 0.11689 0.08131
O O_13_1 0.33950 0.11385 0.06213
Si Si2 0.10293 0.18841 0.09752
O O_22_1 0.10719 0.21605 0.25000
O O_22_2 0.00000 0.17070 0.05778
O O_23_1 0.14154 0.25008 0.00000
Si Si3 0.39423 0.18628 0.09575
O O_33_1 0.37838 0.20811 0.25000
O O_33_2 0.50000 0.17291 0.06925

_iza_sc_Energy_eV_TO2 = 0.008176

_iza_sc_FrameworkDensity = 17.108085

_iza_sc_avgTD10 = 767.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.6.8_{2}
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 32 14.904683453 18.712884804 10.059498769 0.250855789 0.067937920 0.098319256 0.102927552 0.188409739 0.097524572 0.394228917 0.186281102 0.095753703 0.256331244 0.257723980 0.039754764 0.162445294 0.116894918 0.081307834 0.339503544 0.113849997 0.062126975 0.107186966 0.216046436 0.170701462 0.057775570 0.141542717 0.250075254 0.000000670 0.378379506 0.208114180 0.172914963 0.069246626 0.008176107
# Graph Descriptor
# 63
# 3
# 0 0 0 
# 9
# 0 9 0
# 0 18 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 23 1
# 1 17 2
# 2 18 2
# 2 24 2

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63_3_56433 Dupes Run TOTOPOL

CIF file