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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_20266_bgbmin.cif
# energy = 0.028676
#FD = 22.85 T-atoms/1000 Angstroms^3

_cell_length_a           25.4055
_cell_length_b           8.6616
_cell_length_c           4.7737
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03729 0.16994 0.26297
O O_11_1 0.00000 0.14850 1.00000
O O_11_2 0.00000 0.24781 0.50000
O O_11_3 0.05869 0.00000 0.36049
O O_12_1 0.08451 0.28388 1.16654
Si Si2 0.13874 0.32085 1.00000
O O_22_1 0.13929 0.50000 0.90371
O O_23_1 0.14627 0.21159 0.72509
O O_23_2 0.18599 0.29004 1.22217
Si Si3 0.19230 0.17723 0.49309
O O_33_1 0.18751 0.00000 0.38929
O O_33_2 0.25000 0.20389 0.63158

_iza_sc_Energy_eV_TO2 = 0.028676

_iza_sc_FrameworkDensity = 22.846962

_iza_sc_avgTD10 = 976.000

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

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

#MMJT_TO_anneal_parms 31 25.405496691 8.661574837 4.773734221 0.037286182 0.169941307 0.262965956 0.138737232 0.320851124 0.999996789 0.192300655 0.177233985 0.493087134 0.148498587 0.247805408 0.058686615 0.360488501 0.084508819 0.283878657 1.166544506 0.139293555 0.903708172 0.146273149 0.211591143 0.725086345 0.185993605 0.290042179 1.222166649 0.187508294 0.389290318 0.203886604 0.631578296 0.028676408
# Graph Descriptor
# 51
# 3
# 0 0 0 
# 9
# 0 9 0
# 0 10 0
# 0 18 0
# 0 2 1
# 1 21 1
# 1 0 2
# 1 1 2
# 2 18 2
# 2 24 2

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51_3_20266 Dupes Run TOTOPOL

CIF file