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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_641_bgbmin.cif
# energy = 0.884173
#FD = 28.77 T-atoms/1000 Angstroms^3

_cell_length_a           16.7199
_cell_length_b           9.2632
_cell_length_c           6.4113
_cell_angle_alpha        90.0000
_cell_angle_beta         16.2627
_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 0.02783 0.17435 0.16840
O O_11_1 0.00000 0.23286 1.00000
O O_11_2 0.03958 0.00000 0.13610
O O_12_1 0.34201 0.23944 0.46603
O O_12_2 0.24840 0.22154 0.99970
Si Si2 0.39340 0.35360 0.52916
O O_22_1 0.50000 0.34943 0.50000
O O_22_2 0.20314 0.50000 0.97720

_iza_sc_Energy_eV_TO2 = 0.884173

_iza_sc_FrameworkDensity = 28.769019

_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 16.719874354 9.263215923 6.411333288 0.283836925 0.027832485 0.174347185 0.168399154 0.393398435 0.353596172 0.529164532 0.232863503 0.039582550 0.136100179 0.342014545 0.239440816 0.466032089 0.248395659 0.221541909 0.999704712 0.349433933 0.203144960 0.977197049 0.884173249
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 2 1
# 0 5 1
# 1 7 1
# 1 24 1

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10_2_641 Dupes Run TOTOPOL

CIF file