Material ID
string | dope_type
string | pf_at_300K
string | pf_at_500K
string | pf_at_700K
string | pf_at_1000K
string | CIF
string | gap
string | Database
string | Reduced Formula
string | norm_pf_at_300K
string | norm_pf_at_500K
string | norm_pf_at_700K
string | norm_pf_at_1000K
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-81
|
0
|
2129625194927.914
|
107643460031481.98
|
248719138600631.56
|
515754772885862.3
|
data_[Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1713]
_cell_length_b [4.1713]
_cell_length_c [4.1713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Au]
_chemical_formula_sum '[Au4]'
_cell_volume [72.5789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Au Au0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Au
|
12.3283
|
14.032
|
14.3957
|
14.7124
|
mp-81
|
1
|
618338393815.6512
|
104766067564199.72
|
243730699786800.88
|
507021152518428.56
|
data_[Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1713]
_cell_length_b [4.1713]
_cell_length_c [4.1713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Au]
_chemical_formula_sum '[Au4]'
_cell_volume [72.5789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Au Au0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Au
|
11.7912
|
14.0202
|
14.3869
|
14.705
|
mp-82
|
0
|
32147625506403.73
|
101360646465190.88
|
233282110525836.5
|
489876352884657.3
|
data_[Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5489]
_cell_length_b [3.5489]
_cell_length_c [5.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tl]
_chemical_formula_sum '[Tl2]'
_cell_volume [62.5916]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Tl
|
13.5071
|
14.0059
|
14.3679
|
14.6901
|
mp-82
|
1
|
48406044216538.68
|
119827528255264.7
|
264192561885517.3
|
537036478912736.3
|
data_[Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5489]
_cell_length_b [3.5489]
_cell_length_c [5.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tl]
_chemical_formula_sum '[Tl2]'
_cell_volume [62.5916]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Tl
|
13.6849
|
14.0786
|
14.4219
|
14.73
|
mp-83
|
0
|
668092548249516.2
|
735372125387414.9
|
702104595327557.5
|
604640078488369.9
|
data_[S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.6440]
_cell_length_b [6.6775]
_cell_length_c [22.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S]
_chemical_formula_sum '[S56]'
_cell_volume [1853.5565]
_cell_formula_units_Z [56]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0180 0.7488 0.6640 1
S S1 4 0.0442 0.6862 0.9269 1
S S2 4 0.0584 0.1314 0.4418 1
S S3 4 0.0997 0.2452 0.3195 1
S S4 4 0.2005 0.7311 0.4806 1
S S5 4 0.2193 0.6927 0.9040 1
S S6 4 0.2388 0.1252 0.4174 1
S S7 4 0.2582 0.0334 0.1783 1
S S8 4 0.2807 0.1491 0.6888 1
S S9 4 0.3029 0.0844 0.7865 1
S S10 4 0.3951 0.5878 0.7153 1
S S11 4 0.4435 0.0083 0.3827 1
S S12 4 0.4593 0.1733 0.8862 1
S S13 4 0.4836 0.1036 0.6509 1
]
|
2.56230553840918
|
Ricci_MP
|
S
|
14.8248
|
14.8665
|
14.8464
|
14.7815
|
mp-83
|
1
|
212857724357421.3
|
176281066509486.5
|
150599516285934.38
|
127831781314700.62
|
data_[S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.6440]
_cell_length_b [6.6775]
_cell_length_c [22.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S]
_chemical_formula_sum '[S56]'
_cell_volume [1853.5565]
_cell_formula_units_Z [56]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0180 0.7488 0.6640 1
S S1 4 0.0442 0.6862 0.9269 1
S S2 4 0.0584 0.1314 0.4418 1
S S3 4 0.0997 0.2452 0.3195 1
S S4 4 0.2005 0.7311 0.4806 1
S S5 4 0.2193 0.6927 0.9040 1
S S6 4 0.2388 0.1252 0.4174 1
S S7 4 0.2582 0.0334 0.1783 1
S S8 4 0.2807 0.1491 0.6888 1
S S9 4 0.3029 0.0844 0.7865 1
S S10 4 0.3951 0.5878 0.7153 1
S S11 4 0.4435 0.0083 0.3827 1
S S12 4 0.4593 0.1733 0.8862 1
S S13 4 0.4836 0.1036 0.6509 1
]
|
2.56230553840918
|
Ricci_MP
|
S
|
14.3281
|
14.2462
|
14.1778
|
14.1066
|
mp-84
|
0
|
23840432553648.758
|
50664826269396.24
|
113841068198862.12
|
250132631050411.12
|
data_[Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.9080]
_cell_length_b [5.9080]
_cell_length_c [3.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Sn]
_chemical_formula_sum '[Sn4]'
_cell_volume [113.2870]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn
|
13.3773
|
13.7047
|
14.0563
|
14.3982
|
mp-84
|
1
|
23770295519333.01
|
49714146559958.88
|
116261061840668.98
|
257734727978104.6
|
data_[Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.9080]
_cell_length_b [5.9080]
_cell_length_c [3.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Sn]
_chemical_formula_sum '[Sn4]'
_cell_volume [113.2870]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn
|
13.376
|
13.6965
|
14.0654
|
14.4112
|
mp-85
|
0
|
2782158914513.248
|
167162688829872.9
|
299508113908480.5
|
437175786372752.25
|
data_[In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7961]
_cell_length_b [4.7961]
_cell_length_c [4.7961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In]
_chemical_formula_sum '[In4]'
_cell_volume [110.3195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
In
|
12.4444
|
14.2231
|
14.4764
|
14.6407
|
mp-85
|
1
|
13499502269704.148
|
202234357633094.4
|
343415978902841.9
|
491886937061632.56
|
data_[In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7961]
_cell_length_b [4.7961]
_cell_length_c [4.7961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In]
_chemical_formula_sum '[In4]'
_cell_volume [110.3195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
In
|
13.1303
|
14.3059
|
14.5358
|
14.6919
|
mp-87
|
0
|
220373582093765.7
|
599173858082407.4
|
1087827835293184.0
|
1925616364456797.5
|
data_[Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.2598]
_cell_length_b [2.2598]
_cell_length_c [3.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Be]
_chemical_formula_sum '[Be2]'
_cell_volume [15.7882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Be
|
14.3432
|
14.7776
|
15.0366
|
15.2846
|
mp-87
|
1
|
294168808024152.7
|
637888674827283.4
|
1121833234938517.6
|
1948547283245796.0
|
data_[Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.2598]
_cell_length_b [2.2598]
_cell_length_c [3.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Be]
_chemical_formula_sum '[Be2]'
_cell_volume [15.7882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Be
|
14.4686
|
14.8047
|
15.0499
|
15.2897
|
mp-89
|
0
|
86058524352679.86
|
223263814270461.03
|
429821706903950.3
|
757675352318756.6
|
data_[Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.4906]
_cell_length_b [2.4906]
_cell_length_c [4.4496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cr]
_chemical_formula_sum '[Cr2]'
_cell_volume [23.9043]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Cr
|
13.9348
|
14.3488
|
14.6333
|
14.8795
|
mp-89
|
1
|
86607017380660.02
|
226275482268486.47
|
433177596049327.0
|
759398039663916.0
|
data_[Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.4906]
_cell_length_b [2.4906]
_cell_length_c [4.4496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cr]
_chemical_formula_sum '[Cr2]'
_cell_volume [23.9043]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Cr
|
13.9376
|
14.3546
|
14.6367
|
14.8805
|
mp-90
|
0
|
11040382192259.148
|
30740015369579.355
|
75339229866455.34
|
165663601986383.88
|
data_[Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [2.8740]
_cell_length_b [2.8740]
_cell_length_c [2.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Cr]
_chemical_formula_sum '[Cr2]'
_cell_volume [23.7395]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr
|
13.043
|
13.4877
|
13.877
|
14.2192
|
mp-90
|
1
|
19011655510496.64
|
30593043950941.48
|
78326165196943.45
|
173025635931100.06
|
data_[Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [2.8740]
_cell_length_b [2.8740]
_cell_length_c [2.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Cr]
_chemical_formula_sum '[Cr2]'
_cell_volume [23.7395]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr
|
13.279
|
13.4856
|
13.8939
|
14.2381
|
mp-91
|
0
|
276367213863359.4
|
271794612621524.0
|
389718187152569.5
|
822276133432270.4
|
data_[W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.1874]
_cell_length_b [3.1874]
_cell_length_c [3.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [W]
_chemical_formula_sum '[W2]'
_cell_volume [32.3829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
W
|
14.4415
|
14.4342
|
14.5908
|
14.915
|
mp-91
|
1
|
533840343651874.2
|
363118786403656.25
|
453337969623634.56
|
900713094332497.9
|
data_[W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.1874]
_cell_length_b [3.1874]
_cell_length_c [3.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [W]
_chemical_formula_sum '[W2]'
_cell_volume [32.3829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
W
|
14.7274
|
14.56
|
14.6564
|
14.9546
|
mp-92
|
0
|
33892085820338.47
|
19022293738406.69
|
11447978279869.604
|
12016545941452.92
|
data_[Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.8111]
_cell_length_b [4.8111]
_cell_length_c [2.6498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si4]'
_cell_volume [61.3336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Si
|
13.5301
|
13.2793
|
13.0587
|
13.0798
|
mp-92
|
1
|
26974822575386.41
|
16232764193441.465
|
10364208564400.484
|
11642446027591.896
|
data_[Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.8111]
_cell_length_b [4.8111]
_cell_length_c [2.6498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si4]'
_cell_volume [61.3336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Si
|
13.431
|
13.2104
|
13.0155
|
13.066
|
mp-93
|
0
|
24002444433491.902
|
12218637690377.89
|
18309824278293.74
|
63190058157094.586
|
data_[U30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [10.4340]
_cell_length_b [10.4340]
_cell_length_c [5.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [U]
_chemical_formula_sum '[U30]'
_cell_volume [615.4568]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.0471 0.6380 0.5000 1
U U1 8 0.0560 0.7342 0.0000 1
U U2 8 0.1797 0.1797 0.2743 1
U U3 4 0.1110 0.8890 0.5000 1
U U4 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U
|
13.3803
|
13.087
|
13.2627
|
13.8006
|
mp-93
|
1
|
23122028262156.41
|
10944815688064.07
|
17486271466425.182
|
62965094963453.31
|
data_[U30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [10.4340]
_cell_length_b [10.4340]
_cell_length_c [5.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [U]
_chemical_formula_sum '[U30]'
_cell_volume [615.4568]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.0471 0.6380 0.5000 1
U U1 8 0.0560 0.7342 0.0000 1
U U2 8 0.1797 0.1797 0.2743 1
U U3 4 0.1110 0.8890 0.5000 1
U U4 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U
|
13.364
|
13.0392
|
13.2427
|
13.7991
|
mp-94
|
0
|
59703037227660.99
|
288685705984457.2
|
529534823354336.2
|
741826832650902.8
|
data_[Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0078]
_cell_length_b [3.0078]
_cell_length_c [5.9420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cd]
_chemical_formula_sum '[Cd2]'
_cell_volume [46.5556]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Cd
|
13.776
|
14.4604
|
14.7239
|
14.8703
|
mp-94
|
1
|
80358077028761.86
|
303409993951361.4
|
491788082186079.0
|
653220037263289.6
|
data_[Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0078]
_cell_length_b [3.0078]
_cell_length_c [5.9420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cd]
_chemical_formula_sum '[Cd2]'
_cell_volume [46.5556]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Cd
|
13.905
|
14.482
|
14.6918
|
14.8151
|
mp-95
|
0
|
278258847390892.03
|
686915932252873.2
|
953799139771880.0
|
1149597236878290.5
|
data_[Sr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.7535]
_cell_length_b [4.7535]
_cell_length_c [4.7535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Sr]
_chemical_formula_sum '[Sr2]'
_cell_volume [107.4123]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sr
|
14.4444
|
14.8369
|
14.9795
|
15.0605
|
mp-95
|
1
|
191749514238965.1
|
534971479897409.7
|
769480207360036.4
|
963716706124633.6
|
data_[Sr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.7535]
_cell_length_b [4.7535]
_cell_length_c [4.7535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Sr]
_chemical_formula_sum '[Sr2]'
_cell_volume [107.4123]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sr
|
14.2827
|
14.7283
|
14.8862
|
14.9839
|
mp-96
|
0
|
606084876862968.1
|
653504056061344.2
|
623480380272831.0
|
556688549090591.0
|
data_[S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.2481]
_cell_length_b [13.6421]
_cell_length_c [10.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [S]
_chemical_formula_sum '[S32]'
_cell_volume [1152.9979]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0824 0.2018 0.3624 1
S S1 4 0.1327 0.1204 0.8045 1
S S2 4 0.2158 0.4227 0.6595 1
S S3 4 0.2341 0.0259 0.9803 1
S S4 4 0.2669 0.4442 0.2651 1
S S5 4 0.2844 0.1073 0.4214 1
S S6 4 0.3672 0.3496 0.1822 1
S S7 4 0.4176 0.3277 0.7861 1
]
|
2.74049928561639
|
Ricci_MP
|
S
|
14.7825
|
14.8152
|
14.7948
|
14.7456
|
mp-96
|
1
|
383379463489783.7
|
345709980436649.06
|
303619119287796.94
|
256081831883518.25
|
data_[S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.2481]
_cell_length_b [13.6421]
_cell_length_c [10.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [S]
_chemical_formula_sum '[S32]'
_cell_volume [1152.9979]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0824 0.2018 0.3624 1
S S1 4 0.1327 0.1204 0.8045 1
S S2 4 0.2158 0.4227 0.6595 1
S S3 4 0.2341 0.0259 0.9803 1
S S4 4 0.2669 0.4442 0.2651 1
S S5 4 0.2844 0.1073 0.4214 1
S S6 4 0.3672 0.3496 0.1822 1
S S7 4 0.4176 0.3277 0.7861 1
]
|
2.74049928561639
|
Ricci_MP
|
S
|
14.5836
|
14.5387
|
14.4823
|
14.4084
|
mp-99
|
0
|
9942744843418.695
|
80768656799016.8
|
197153740381384.03
|
378000048219240.25
|
data_[Er2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5873]
_cell_length_b [3.5873]
_cell_length_c [5.5457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Er]
_chemical_formula_sum '[Er2]'
_cell_volume [61.8048]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Er
|
12.9975
|
13.9072
|
14.2948
|
14.5775
|
mp-99
|
1
|
17334887496928.6
|
105962890694967.44
|
235872697927850.1
|
422192044514509.75
|
data_[Er2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5873]
_cell_length_b [3.5873]
_cell_length_c [5.5457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Er]
_chemical_formula_sum '[Er2]'
_cell_volume [61.8048]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Er
|
13.2389
|
14.0252
|
14.3727
|
14.6255
|
mp-100
|
0
|
178065629943298.62
|
75438406627877.81
|
2796209029039.1426
|
343063327036885.5
|
data_[Hf2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.5416]
_cell_length_b [3.5416]
_cell_length_c [3.5416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Hf]
_chemical_formula_sum '[Hf2]'
_cell_volume [44.4231]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Hf
|
14.2506
|
13.8776
|
12.4466
|
14.5354
|
mp-100
|
1
|
173386475908347.94
|
69688296014505.59
|
4367411132575.237
|
355589497152881.5
|
data_[Hf2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.5416]
_cell_length_b [3.5416]
_cell_length_c [3.5416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Hf]
_chemical_formula_sum '[Hf2]'
_cell_volume [44.4231]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Hf
|
14.239
|
13.8432
|
12.6402
|
14.5509
|
mp-103
|
0
|
63410611079001.54
|
212224402226931.84
|
521887273884968.3
|
1311091538399717.0
|
data_[Hf2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1985]
_cell_length_b [3.1985]
_cell_length_c [5.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Hf]
_chemical_formula_sum '[Hf2]'
_cell_volume [44.9647]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Hf
|
13.8022
|
14.3268
|
14.7176
|
15.1176
|
mp-103
|
1
|
58611086958462.04
|
206260607493064.9
|
517808663516188.0
|
1319838358629806.8
|
data_[Hf2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1985]
_cell_length_b [3.1985]
_cell_length_c [5.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Hf]
_chemical_formula_sum '[Hf2]'
_cell_volume [44.9647]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Hf
|
13.768
|
14.3144
|
14.7142
|
15.1205
|
mp-104
|
0
|
460832876834423.5
|
618662201118291.5
|
366098683065927.6
|
63028961541780.2
|
data_[Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3860]
_cell_length_b [4.3860]
_cell_length_c [11.5731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb6]'
_cell_volume [192.8004]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 6 0.0000 0.0000 0.2682 1
]
|
0.0
|
Ricci_MP
|
Sb
|
14.6635
|
14.7915
|
14.5636
|
13.7995
|
mp-104
|
1
|
1317083427725793.8
|
2835361223606518.0
|
3825085416959544.0
|
4625983212077177.0
|
data_[Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3860]
_cell_length_b [4.3860]
_cell_length_c [11.5731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb6]'
_cell_volume [192.8004]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 6 0.0000 0.0000 0.2682 1
]
|
0.0
|
Ricci_MP
|
Sb
|
15.1196
|
15.4526
|
15.5826
|
15.6652
|
mp-105
|
0
|
59105802963682.72
|
346265316974378.75
|
731996397724640.6
|
1369401765093628.8
|
data_[Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.2688]
_cell_length_b [3.1969]
_cell_length_c [4.4282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Te]
_chemical_formula_sum '[Te4]'
_cell_volume [131.2146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0000 0.5000 0.0000 1
Te Te1 2 0.2500 0.5000 0.4741 1
]
|
0.0
|
Ricci_MP
|
Te
|
13.7716
|
14.5394
|
14.8645
|
15.1365
|
mp-105
|
1
|
80830541985231.72
|
328790336323223.75
|
733347964077066.1
|
1388968805256772.2
|
data_[Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.2688]
_cell_length_b [3.1969]
_cell_length_c [4.4282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Te]
_chemical_formula_sum '[Te4]'
_cell_volume [131.2146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0000 0.5000 0.0000 1
Te Te1 2 0.2500 0.5000 0.4741 1
]
|
0.0
|
Ricci_MP
|
Te
|
13.9076
|
14.5169
|
14.8653
|
15.1427
|
mp-107
|
0
|
1137539360257.1855
|
15010001934432.64
|
59657753878020.99
|
201306970452989.72
|
data_[Pu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.2065]
_cell_length_b [3.2065]
_cell_length_c [3.2065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Pu]
_chemical_formula_sum '[Pu2]'
_cell_volume [32.9686]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pu
|
12.056
|
13.1764
|
13.7757
|
14.3039
|
mp-107
|
1
|
708506830256.018
|
12630198654918.1
|
54117030672250.27
|
190933761172265.6
|
data_[Pu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.2065]
_cell_length_b [3.2065]
_cell_length_c [3.2065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Pu]
_chemical_formula_sum '[Pu2]'
_cell_volume [32.9686]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pu
|
11.8503
|
13.1014
|
13.7333
|
14.2809
|
mp-108
|
0
|
1456886143142116.8
|
3692541461144182.5
|
6329387094589667.0
|
1.065070945162733e+16
|
data_[U2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.4329]
_cell_length_b [3.4329]
_cell_length_c [3.4329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [U]
_chemical_formula_sum '[U2]'
_cell_volume [40.4551]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U
|
15.1634
|
15.5673
|
15.8014
|
16.0274
|
mp-108
|
1
|
1474149003744513.5
|
3718953820702041.5
|
6361769010072389.0
|
1.0692343834617324e+16
|
data_[U2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.4329]
_cell_length_b [3.4329]
_cell_length_c [3.4329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [U]
_chemical_formula_sum '[U2]'
_cell_volume [40.4551]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U
|
15.1685
|
15.5704
|
15.8036
|
16.0291
|
mp-109
|
0
|
112470880750986.31
|
147781644921066.47
|
229750624978624.4
|
365433819073474.2
|
data_[Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [4.9147]
_cell_length_b [5.3454]
_cell_length_c [9.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si16]'
_cell_volume [245.0280]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0000 0.0000 0.2213 1
Si Si1 8 0.0000 0.2286 0.5000 1
]
|
0.0
|
Ricci_MP
|
Si
|
14.051
|
14.1696
|
14.3613
|
14.5628
|
mp-109
|
1
|
72408532553447.83
|
144283238453947.53
|
244034989309910.84
|
386321826242872.7
|
data_[Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [4.9147]
_cell_length_b [5.3454]
_cell_length_c [9.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si16]'
_cell_volume [245.0280]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0000 0.0000 0.2213 1
Si Si1 8 0.0000 0.2286 0.5000 1
]
|
0.0
|
Ricci_MP
|
Si
|
13.8598
|
14.1592
|
14.3875
|
14.5869
|
mp-110
|
0
|
240172029259518.53
|
293489224497990.75
|
534170597566533.75
|
1134146980291839.5
|
data_[Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.5793]
_cell_length_b [3.5793]
_cell_length_c [3.5793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Mg]
_chemical_formula_sum '[Mg2]'
_cell_volume [45.8554]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mg
|
14.3805
|
14.4676
|
14.7277
|
15.0547
|
mp-110
|
1
|
289302705035872.0
|
304125117553352.3
|
538671746580476.94
|
1146334657209433.5
|
data_[Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.5793]
_cell_length_b [3.5793]
_cell_length_c [3.5793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Mg]
_chemical_formula_sum '[Mg2]'
_cell_volume [45.8554]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mg
|
14.4614
|
14.4831
|
14.7313
|
15.0593
|
mp-111
|
0
|
645645746011537.9
|
688003745804708.1
|
667982711541678.1
|
616814238632867.5
|
data_[Ne4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ne 4.79 1.54 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.3038]
_cell_length_b [4.3038]
_cell_length_c [4.3038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ne]
_chemical_formula_sum '[Ne4]'
_cell_volume [79.7194]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ne Ne0 4 0.0000 0.0000 0.0000 1
]
|
11.72360347259603
|
Ricci_MP
|
Ne
|
14.81
|
14.8376
|
14.8248
|
14.7902
|
mp-111
|
1
|
377696292811224.2
|
803395037630131.6
|
1232875219993226.5
|
1832797103170762.5
|
data_[Ne4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ne 4.79 1.54 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.3038]
_cell_length_b [4.3038]
_cell_length_c [4.3038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ne]
_chemical_formula_sum '[Ne4]'
_cell_volume [79.7194]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ne Ne0 4 0.0000 0.0000 0.0000 1
]
|
11.72360347259603
|
Ricci_MP
|
Ne
|
14.5771
|
14.9049
|
15.0909
|
15.2631
|
mp-112
|
0
|
15058957841537.826
|
103228313598643.3
|
237807446338685.7
|
426970535664162.3
|
data_[Y2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6590]
_cell_length_b [3.6590]
_cell_length_c [5.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Y]
_chemical_formula_sum '[Y2]'
_cell_volume [65.6941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Y
|
13.1778
|
14.0138
|
14.3762
|
14.6304
|
mp-112
|
1
|
24535185921947.77
|
131850690304369.02
|
278881231526904.0
|
470995920351972.7
|
data_[Y2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6590]
_cell_length_b [3.6590]
_cell_length_c [5.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Y]
_chemical_formula_sum '[Y2]'
_cell_volume [65.6941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Y
|
13.3898
|
14.1201
|
14.4454
|
14.673
|
mp-113
|
0
|
66937707384855.805
|
231261880775283.1
|
369805971598954.4
|
466246325772287.6
|
data_[Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7607]
_cell_length_b [2.7607]
_cell_length_c [4.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tc]
_chemical_formula_sum '[Tc2]'
_cell_volume [29.1829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tc Tc0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Tc
|
13.8257
|
14.3641
|
14.568
|
14.6686
|
mp-113
|
1
|
69420230685236.49
|
233164516099183.84
|
370167051844529.75
|
464949615816696.0
|
data_[Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7607]
_cell_length_b [2.7607]
_cell_length_c [4.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tc]
_chemical_formula_sum '[Tc2]'
_cell_volume [29.1829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tc Tc0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Tc
|
13.8415
|
14.3677
|
14.5684
|
14.6674
|
mp-114
|
0
|
4597253891180.01
|
68813117511285.79
|
264725024274186.38
|
970073512897015.4
|
data_[Pu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7885]
_cell_length_b [4.7885]
_cell_length_c [4.7885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pu]
_chemical_formula_sum '[Pu4]'
_cell_volume [109.7974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pu
|
12.6625
|
13.8377
|
14.4228
|
14.9868
|
mp-114
|
1
|
6171277437763.763
|
76862061371546.78
|
280602770286808.03
|
996358219092408.6
|
data_[Pu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7885]
_cell_length_b [4.7885]
_cell_length_c [4.7885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pu]
_chemical_formula_sum '[Pu4]'
_cell_volume [109.7974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pu
|
12.7904
|
13.8857
|
14.4481
|
14.9984
|
mp-117
|
0
|
28980365209318.125
|
19693807937204.383
|
2405607595485.5103
|
22597846669245.445
|
data_[Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.6463]
_cell_length_b [6.6463]
_cell_length_c [6.6463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sn]
_chemical_formula_sum '[Sn8]'
_cell_volume [293.5848]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn
|
13.4621
|
13.2943
|
12.3812
|
13.3541
|
mp-117
|
1
|
372058082308378.06
|
957087356506897.6
|
1443304306992743.8
|
1984878190609343.2
|
data_[Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.6463]
_cell_length_b [6.6463]
_cell_length_c [6.6463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sn]
_chemical_formula_sum '[Sn8]'
_cell_volume [293.5848]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn
|
14.5706
|
14.981
|
15.1594
|
15.2977
|
mp-118
|
0
|
397271076953688.2
|
270707926343441.6
|
353851627568801.94
|
215401767168748.9
|
data_[P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0248]
_cell_length_b [11.8630]
_cell_length_c [12.0190]
_cell_angle_alpha [94.1135]
_cell_angle_beta [98.7284]
_cell_angle_gamma [100.1856]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P]
_chemical_formula_sum '[P24]'
_cell_volume [831.3926]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0068 0.1350 0.3092 1
P P1 2 0.0524 0.3728 0.6322 1
P P2 2 0.0721 0.0022 0.1868 1
P P3 2 0.1495 0.0470 0.6879 1
P P4 2 0.2013 0.5153 0.3600 1
P P5 2 0.2219 0.0115 0.3669 1
P P6 2 0.2364 0.6317 0.9425 1
P P7 2 0.2365 0.6760 0.2775 1
P P8 2 0.2969 0.6829 0.4634 1
P P9 2 0.3969 0.3201 0.9858 1
P P10 2 0.4074 0.8139 0.9651 1
P P11 2 0.4862 0.6944 0.8341 1
]
|
3.623005281271981
|
Ricci_MP
|
P
|
14.5991
|
14.4325
|
14.5488
|
14.3332
|
mp-118
|
1
|
1025246775049359.0
|
1606765779199587.0
|
1728182692747603.2
|
2103757280479784.8
|
data_[P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0248]
_cell_length_b [11.8630]
_cell_length_c [12.0190]
_cell_angle_alpha [94.1135]
_cell_angle_beta [98.7284]
_cell_angle_gamma [100.1856]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P]
_chemical_formula_sum '[P24]'
_cell_volume [831.3926]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0068 0.1350 0.3092 1
P P1 2 0.0524 0.3728 0.6322 1
P P2 2 0.0721 0.0022 0.1868 1
P P3 2 0.1495 0.0470 0.6879 1
P P4 2 0.2013 0.5153 0.3600 1
P P5 2 0.2219 0.0115 0.3669 1
P P6 2 0.2364 0.6317 0.9425 1
P P7 2 0.2365 0.6760 0.2775 1
P P8 2 0.2969 0.6829 0.4634 1
P P9 2 0.3969 0.3201 0.9858 1
P P10 2 0.4074 0.8139 0.9651 1
P P11 2 0.4862 0.6944 0.8341 1
]
|
3.623005281271981
|
Ricci_MP
|
P
|
15.0108
|
15.206
|
15.2376
|
15.323
|
mp-119
|
0
|
33186643846828.934
|
75853696066165.78
|
135352588857501.2
|
235202583914792.97
|
data_[Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.4478]
_cell_length_b [3.4478]
_cell_length_c [3.4478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Se]
_chemical_formula_sum '[Se2]'
_cell_volume [40.9833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Se
|
13.521
|
13.88
|
14.1315
|
14.3714
|
mp-119
|
1
|
51745481580161.41
|
80855379074694.69
|
134636574526503.92
|
232793974522678.62
|
data_[Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.4478]
_cell_length_b [3.4478]
_cell_length_c [3.4478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Se]
_chemical_formula_sum '[Se2]'
_cell_volume [40.9833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Se Se0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Se
|
13.7139
|
13.9077
|
14.1292
|
14.367
|
mp-121
|
0
|
10708397342621.404
|
45424796161364.16
|
78526609207476.86
|
134629130440298.44
|
data_[Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7476]
_cell_length_b [3.7476]
_cell_length_c [6.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg3]'
_cell_volume [85.0024]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 3 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Hg
|
13.0297
|
13.6573
|
13.895
|
14.1291
|
mp-121
|
1
|
15830195610356.686
|
37703400091623.71
|
73023071830426.17
|
137229908608746.08
|
data_[Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7476]
_cell_length_b [3.7476]
_cell_length_c [6.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg3]'
_cell_volume [85.0024]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 3 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Hg
|
13.1995
|
13.5764
|
13.8635
|
14.1374
|
mp-122
|
0
|
221007401255192.0
|
558604062322439.25
|
934659219615298.0
|
1303933117729339.8
|
data_[Ba2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.0303]
_cell_length_b [5.0303]
_cell_length_c [5.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ba]
_chemical_formula_sum '[Ba2]'
_cell_volume [127.2863]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ba
|
14.3444
|
14.7471
|
14.9707
|
15.1153
|
mp-122
|
1
|
221903676739211.4
|
552473528756037.2
|
916708197918278.0
|
1262878139438966.5
|
data_[Ba2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.0303]
_cell_length_b [5.0303]
_cell_length_c [5.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ba]
_chemical_formula_sum '[Ba2]'
_cell_volume [127.2863]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ba
|
14.3462
|
14.7423
|
14.9622
|
15.1014
|
mp-123
|
0
|
1244113706695308.8
|
1899579036991224.8
|
2200539769012298.8
|
2260997793202231.0
|
data_[Nd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7071]
_cell_length_b [3.7071]
_cell_length_c [11.9109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nd]
_chemical_formula_sum '[Nd4]'
_cell_volume [141.7548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Nd Nd1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Nd
|
15.0949
|
15.2787
|
15.3425
|
15.3543
|
mp-123
|
1
|
1166406058214988.8
|
1827891803366348.0
|
2166549906307922.5
|
2263458854154137.0
|
data_[Nd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7071]
_cell_length_b [3.7071]
_cell_length_c [11.9109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nd]
_chemical_formula_sum '[Nd4]'
_cell_volume [141.7548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Nd Nd1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Nd
|
15.0668
|
15.262
|
15.3358
|
15.3548
|
mp-124
|
0
|
206975410512648.72
|
99914247020110.3
|
132600773011634.16
|
260139908723414.1
|
data_[Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1605]
_cell_length_b [4.1605]
_cell_length_c [4.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ag]
_chemical_formula_sum '[Ag4]'
_cell_volume [72.0198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ag
|
14.3159
|
13.9996
|
14.1225
|
14.4152
|
mp-124
|
1
|
238346965624927.03
|
108257103238016.42
|
132496080829476.42
|
254750107569392.84
|
data_[Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1605]
_cell_length_b [4.1605]
_cell_length_c [4.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ag]
_chemical_formula_sum '[Ag4]'
_cell_volume [72.0198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ag
|
14.3772
|
14.0345
|
14.1222
|
14.4061
|
mp-126
|
0
|
602509362453181.2
|
1960138875377964.8
|
2998327655694779.0
|
4233338594783014.5
|
data_[Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.9768]
_cell_length_b [3.9768]
_cell_length_c [3.9768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pt]
_chemical_formula_sum '[Pt4]'
_cell_volume [62.8914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pt
|
14.78
|
15.2923
|
15.4769
|
15.6267
|
mp-126
|
1
|
604626364818582.8
|
1959808040824194.5
|
2993042613266119.5
|
4226500566699040.0
|
data_[Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.9768]
_cell_length_b [3.9768]
_cell_length_c [3.9768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pt]
_chemical_formula_sum '[Pt4]'
_cell_volume [62.8914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pt
|
14.7815
|
15.2922
|
15.4761
|
15.626
|
mp-127
|
0
|
63347581750548.19
|
198382097016611.2
|
396801743171642.8
|
813257249539009.6
|
data_[Na2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.1726]
_cell_length_b [4.1726]
_cell_length_c [4.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Na]
_chemical_formula_sum '[Na2]'
_cell_volume [72.6486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Na
|
13.8017
|
14.2975
|
14.5986
|
14.9102
|
mp-127
|
1
|
88036416042073.05
|
202544166519043.6
|
397236703381111.4
|
811235431533011.6
|
data_[Na2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.1726]
_cell_length_b [4.1726]
_cell_length_c [4.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Na]
_chemical_formula_sum '[Na2]'
_cell_volume [72.6486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Na
|
13.9447
|
14.3065
|
14.599
|
14.9091
|
mp-128
|
0
|
1014401900483192.0
|
2044902384783475.2
|
2895459425899154.5
|
3582885437835353.0
|
data_[Ge24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0248]
_cell_length_b [10.0248]
_cell_length_c [5.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge24]'
_cell_volume [519.2297]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 18 0.0378 0.7705 0.2404 1
Ge Ge1 6 0.0000 0.0000 0.2855 1
]
|
0.0
|
Ricci_MP
|
Ge
|
15.0062
|
15.3107
|
15.4617
|
15.5542
|
mp-128
|
1
|
1164063127770272.2
|
2582328011895563.5
|
3789207478886866.5
|
4792467524385882.0
|
data_[Ge24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0248]
_cell_length_b [10.0248]
_cell_length_c [5.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge24]'
_cell_volume [519.2297]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 18 0.0378 0.7705 0.2404 1
Ge Ge1 6 0.0000 0.0000 0.2855 1
]
|
0.0
|
Ricci_MP
|
Ge
|
15.066
|
15.412
|
15.5785
|
15.6806
|
mp-129
|
0
|
3517148616346.572
|
12364500433680.885
|
60292296409848.414
|
201886560212807.2
|
data_[Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.1676]
_cell_length_b [3.1676]
_cell_length_c [3.1676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Mo]
_chemical_formula_sum '[Mo2]'
_cell_volume [31.7833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mo
|
12.5462
|
13.0922
|
13.7803
|
14.3051
|
mp-129
|
1
|
3681585809157.712
|
6479333528171.675
|
62275149611548.914
|
216443803074052.6
|
data_[Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.1676]
_cell_length_b [3.1676]
_cell_length_c [3.1676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Mo]
_chemical_formula_sum '[Mo2]'
_cell_volume [31.7833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mo
|
12.566
|
12.8115
|
13.7943
|
14.3353
|
mp-130
|
0
|
98598904853508.38
|
400040430511461.44
|
952809587116823.4
|
2216739350382996.8
|
data_[P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4889]
_cell_length_b [3.4889]
_cell_length_c [9.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [P]
_chemical_formula_sum '[P6]'
_cell_volume [98.1579]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 6 0.0000 0.0000 0.2278 1
]
|
0.0
|
Ricci_MP
|
P
|
13.9939
|
14.6021
|
14.979
|
15.3457
|
mp-130
|
1
|
343726568980408.75
|
863221338402115.0
|
1763891694581454.0
|
3613515691550529.5
|
data_[P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4889]
_cell_length_b [3.4889]
_cell_length_c [9.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [P]
_chemical_formula_sum '[P6]'
_cell_volume [98.1579]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 6 0.0000 0.0000 0.2278 1
]
|
0.0
|
Ricci_MP
|
P
|
14.5362
|
14.9361
|
15.2465
|
15.5579
|
mp-131
|
0
|
399067466462305.5
|
884620764532806.4
|
1590346240908232.0
|
2611784241370486.0
|
data_[Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2392]
_cell_length_b [3.2392]
_cell_length_c [5.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr]
_chemical_formula_sum '[Zr2]'
_cell_volume [46.9993]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr
|
14.601
|
14.9468
|
15.2015
|
15.4169
|
mp-131
|
1
|
431508573669112.8
|
947545112731611.6
|
1670845073746823.8
|
2716541920607732.0
|
data_[Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2392]
_cell_length_b [3.2392]
_cell_length_c [5.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr]
_chemical_formula_sum '[Zr2]'
_cell_volume [46.9993]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr
|
14.635
|
14.9766
|
15.2229
|
15.434
|
mp-132
|
0
|
631890710892733.1
|
742127741966803.9
|
794534756880842.9
|
951073247427584.4
|
data_[Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8966]
_cell_length_b [3.8966]
_cell_length_c [6.4513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca2]'
_cell_volume [84.8308]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca
|
14.8006
|
14.8705
|
14.9001
|
14.9782
|
mp-132
|
1
|
545378964430980.0
|
619513434627698.2
|
675996797810443.8
|
850351496253850.4
|
data_[Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8966]
_cell_length_b [3.8966]
_cell_length_c [6.4513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca2]'
_cell_volume [84.8308]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca
|
14.7367
|
14.7921
|
14.8299
|
14.9296
|
mp-133
|
0
|
10651555246978.1
|
24716107169497.863
|
48708826394015.59
|
98325017887339.7
|
data_[Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1027]
_cell_length_b [3.1027]
_cell_length_c [3.1027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb1]'
_cell_volume [29.8687]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb
|
13.0274
|
13.393
|
13.6876
|
13.9927
|
mp-133
|
1
|
24509036163294.254
|
41431555017447.56
|
61752304904328.4
|
105100198376808.86
|
data_[Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1027]
_cell_length_b [3.1027]
_cell_length_c [3.1027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb1]'
_cell_volume [29.8687]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb
|
13.3893
|
13.6173
|
13.7907
|
14.0216
|
mp-134
|
0
|
82240584044460.66
|
282023095300721.6
|
484178455882635.7
|
811718619518531.9
|
data_[Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0389]
_cell_length_b [4.0389]
_cell_length_c [4.0389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Al]
_chemical_formula_sum '[Al4]'
_cell_volume [65.8869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al
|
13.9151
|
14.4503
|
14.685
|
14.9094
|
mp-134
|
1
|
80296538294215.92
|
280995341204420.4
|
494939912582941.44
|
836471288725714.4
|
data_[Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0389]
_cell_length_b [4.0389]
_cell_length_c [4.0389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Al]
_chemical_formula_sum '[Al4]'
_cell_volume [65.8869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al
|
13.9047
|
14.4487
|
14.6946
|
14.9225
|
mp-135
|
0
|
48964312766862.04
|
94046715325425.69
|
167062430506905.38
|
305115055416880.1
|
data_[Li2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.4268]
_cell_length_b [3.4268]
_cell_length_c [3.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Li]
_chemical_formula_sum '[Li2]'
_cell_volume [40.2414]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Li
|
13.6899
|
13.9733
|
14.2229
|
14.4845
|
mp-135
|
1
|
59695630091326.81
|
92534687828853.28
|
161001075656832.1
|
293020517904743.0
|
data_[Li2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.4268]
_cell_length_b [3.4268]
_cell_length_c [3.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Li]
_chemical_formula_sum '[Li2]'
_cell_volume [40.2414]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Li
|
13.7759
|
13.9663
|
14.2068
|
14.4669
|
mp-136
|
0
|
99126121922500.69
|
224212169780853.28
|
381902345921714.3
|
581881552068302.5
|
data_[Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.4658]
_cell_length_b [2.4658]
_cell_length_c [3.9002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe2]'
_cell_volume [20.5360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Fe
|
13.9962
|
14.3507
|
14.582
|
14.7648
|
mp-136
|
1
|
98783455274967.88
|
222771296780973.84
|
381302638622329.2
|
583085487184920.1
|
data_[Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.4658]
_cell_length_b [2.4658]
_cell_length_c [3.9002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe2]'
_cell_volume [20.5360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Fe
|
13.9947
|
14.3479
|
14.5813
|
14.7657
|
mp-137
|
0
|
2123979838698635.2
|
3879721560940809.5
|
4827829291170920.0
|
3452817576944036.5
|
data_[Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.0267]
_cell_length_b [6.0267]
_cell_length_c [7.1059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge12]'
_cell_volume [258.0888]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 8 0.1296 0.6714 0.0032 1
Ge Ge1 4 0.0876 0.0876 0.0000 1
]
|
0.49909759706819
|
Ricci_MP
|
Ge
|
15.3272
|
15.5888
|
15.6838
|
15.5382
|
mp-137
|
1
|
1117055483662122.4
|
3083549783600366.0
|
5559199965676654.0
|
8109294572544688.0
|
data_[Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.0267]
_cell_length_b [6.0267]
_cell_length_c [7.1059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge12]'
_cell_volume [258.0888]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 8 0.1296 0.6714 0.0032 1
Ge Ge1 4 0.0876 0.0876 0.0000 1
]
|
0.49909759706819
|
Ricci_MP
|
Ge
|
15.0481
|
15.4891
|
15.745
|
15.909
|
mp-139
|
0
|
826286835066976.6
|
1208612643632294.2
|
1355226737462756.8
|
1423974603469427.8
|
data_[Sr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2514]
_cell_length_b [4.2514]
_cell_length_c [7.0556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sr]
_chemical_formula_sum '[Sr2]'
_cell_volume [110.4407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sr
|
14.9171
|
15.0823
|
15.132
|
15.1535
|
mp-139
|
1
|
791662724795656.1
|
1157492461977450.2
|
1285396799302823.8
|
1338823642577312.0
|
data_[Sr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2514]
_cell_length_b [4.2514]
_cell_length_c [7.0556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sr]
_chemical_formula_sum '[Sr2]'
_cell_volume [110.4407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sr
|
14.8985
|
15.0635
|
15.109
|
15.1267
|
mp-140
|
0
|
90180795485759.02
|
33299177078876.72
|
51199012423845.93
|
98568928650884.06
|
data_[Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.7976]
_cell_length_b [2.7976]
_cell_length_c [4.8636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ga]
_chemical_formula_sum '[Ga2]'
_cell_volume [38.0646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ga
|
13.9551
|
13.5224
|
13.7093
|
13.9937
|
mp-140
|
1
|
142337611461208.16
|
37921214819827.84
|
52082244756355.52
|
98917028539872.95
|
data_[Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.7976]
_cell_length_b [2.7976]
_cell_length_c [4.8636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ga]
_chemical_formula_sum '[Ga2]'
_cell_volume [38.0646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ga
|
14.1533
|
13.5789
|
13.7167
|
13.9953
|
mp-141
|
0
|
1188666530629144.8
|
1651477275652829.8
|
2050298076237203.2
|
2435429547094017.0
|
data_[Yb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8529]
_cell_length_b [3.8529]
_cell_length_c [6.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Yb]
_chemical_formula_sum '[Yb2]'
_cell_volume [81.9822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Yb
|
15.0751
|
15.2179
|
15.3118
|
15.3866
|
mp-141
|
1
|
1241735927058954.8
|
1614454489485863.0
|
1937481146760631.2
|
2287925140676245.0
|
data_[Yb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8529]
_cell_length_b [3.8529]
_cell_length_c [6.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Yb]
_chemical_formula_sum '[Yb2]'
_cell_volume [81.9822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Yb
|
15.094
|
15.208
|
15.2872
|
15.3594
|
mp-142
|
0
|
398006770296627.7
|
702613869467256.6
|
850733654434847.9
|
885152433710440.1
|
data_[Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [4.5306]
_cell_length_b [7.7511]
_cell_length_c [4.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ga]
_chemical_formula_sum '[Ga8]'
_cell_volume [161.2901]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0000 0.1558 0.9190 1
]
|
0.0
|
Ricci_MP
|
Ga
|
14.5999
|
14.8467
|
14.9298
|
14.947
|
mp-142
|
1
|
358688312459482.3
|
525969158029705.6
|
614482724570765.0
|
648282613765235.0
|
data_[Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [4.5306]
_cell_length_b [7.7511]
_cell_length_c [4.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ga]
_chemical_formula_sum '[Ga8]'
_cell_volume [161.2901]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0000 0.1558 0.9190 1
]
|
0.0
|
Ricci_MP
|
Ga
|
14.5547
|
14.721
|
14.7885
|
14.8118
|
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