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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_49766_bgbmin.cif
# energy = 0.021494
#FD = 21.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2722
_cell_length_b           25.9162
_cell_length_c           8.2333
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02708 0.06196 0.18225
O O_11_1 0.50000 0.50000 0.17179
O O_11_2 0.00846 0.08598 0.00000
O O_12_1 0.30193 0.07484 0.26029
O O_12_2 0.30171 0.41510 0.29570
Si Si2 0.02856 0.38652 0.31306
O O_22_1 -0.01319 0.36895 0.50000
O O_23_1 0.02334 0.33596 0.19903
Si Si3 0.02069 0.27369 0.18856
O O_33_1 0.02050 0.25661 0.00000
O O_33_2 -0.23024 0.25034 0.27518

_iza_sc_Energy_eV_TO2 = 0.021494

_iza_sc_FrameworkDensity = 21.333963

_iza_sc_avgTD10 = 976.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 66 90 121 165 212 253 298 363 437 498 560 
1 4 12 25 40 63 95 129 161 198 255 316 365 419 491 577 
1 4 10 21 38 61 87 118 160 206 249 296 358 430 495 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.8_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 31 5.272234067 25.916216522 8.233290259 0.027081663 0.061963452 0.182248048 0.028555955 0.386520955 0.313056303 0.020689092 0.273685477 0.188558360 0.171794851 0.008455238 0.085981794 0.301931646 0.074844052 0.260288862 0.301707731 0.415095336 0.295704246 -0.013192348 0.368947151 0.023336422 0.335960477 0.199028102 0.020500612 0.256605580 -0.230241398 0.250338545 0.275184617 0.021494363
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 23 1
# 0 24 1
# 1 22 1
# 1 0 2
# 2 21 2
# 2 23 2

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55_3_49766 Dupes Run TOTOPOL

CIF file