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-1745
|
0
|
844145077434528.9
|
746986586066574.4
|
666806650243687.9
|
598025408600901.2
|
data_[Sm12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3949]
_cell_length_b [3.6301]
_cell_length_c [8.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2O3]
_chemical_formula_sum '[Sm12 O18]'
_cell_volume [458.5327]
_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
[
Sm Sm0 4 0.0326 0.0000 0.8128 1
Sm Sm1 4 0.1347 0.5000 0.4888 1
Sm Sm2 4 0.1912 0.5000 0.1377 1
O O3 4 0.0275 0.5000 0.6563 1
O O4 4 0.1286 0.0000 0.2835 1
O O5 4 0.1751 0.0000 0.9716 1
O O6 4 0.2043 0.0000 0.6244 1
O O7 2 0.0000 0.5000 0.0000 1
]
|
3.74970148452414
|
Ricci_MP
|
Sm2O3
|
14.9264
|
14.8733
|
14.824
|
14.7767
|
mp-1745
|
1
|
439984499908488.7
|
861309396373177.6
|
1182844469789748.2
|
1460245374260953.2
|
data_[Sm12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3949]
_cell_length_b [3.6301]
_cell_length_c [8.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2O3]
_chemical_formula_sum '[Sm12 O18]'
_cell_volume [458.5327]
_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
[
Sm Sm0 4 0.0326 0.0000 0.8128 1
Sm Sm1 4 0.1347 0.5000 0.4888 1
Sm Sm2 4 0.1912 0.5000 0.1377 1
O O3 4 0.0275 0.5000 0.6563 1
O O4 4 0.1286 0.0000 0.2835 1
O O5 4 0.1751 0.0000 0.9716 1
O O6 4 0.2043 0.0000 0.6244 1
O O7 2 0.0000 0.5000 0.0000 1
]
|
3.74970148452414
|
Ricci_MP
|
Sm2O3
|
14.6434
|
14.9352
|
15.0729
|
15.1644
|
mp-1746
|
0
|
743459306943140.5
|
801696759321481.0
|
777370195111892.6
|
702944486678163.4
|
data_[Mg4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.0123]
_cell_length_b [5.0123]
_cell_length_c [5.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MgF2]
_chemical_formula_sum '[Mg4 F8]'
_cell_volume [125.9277]
_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
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
F F1 8 0.1601 0.6601 0.8399 1
]
|
6.71929341085787
|
Ricci_MP
|
MgF2
|
14.8713
|
14.904
|
14.8906
|
14.8469
|
mp-1746
|
1
|
264491645627453.0
|
637232893299982.4
|
1049998583485326.6
|
1674583319221637.8
|
data_[Mg4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.0123]
_cell_length_b [5.0123]
_cell_length_c [5.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MgF2]
_chemical_formula_sum '[Mg4 F8]'
_cell_volume [125.9277]
_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
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
F F1 8 0.1601 0.6601 0.8399 1
]
|
6.71929341085787
|
Ricci_MP
|
MgF2
|
14.4224
|
14.8043
|
15.0212
|
15.2239
|
mp-1747
|
0
|
490370998729112.56
|
565355366693324.8
|
610507660025198.6
|
635495870950963.2
|
data_[K8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2321]
_cell_length_b [8.2321]
_cell_length_c [8.2321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2Te]
_chemical_formula_sum '[K8 Te4]'
_cell_volume [557.8710]
_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
[
K K0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
2.13829775510266
|
Ricci_MP
|
K2Te
|
14.6905
|
14.7523
|
14.7857
|
14.8031
|
mp-1747
|
1
|
157563829405220.8
|
412393472063981.2
|
743493183741862.5
|
1301260329275008.8
|
data_[K8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2321]
_cell_length_b [8.2321]
_cell_length_c [8.2321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2Te]
_chemical_formula_sum '[K8 Te4]'
_cell_volume [557.8710]
_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
[
K K0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
2.13829775510266
|
Ricci_MP
|
K2Te
|
14.1975
|
14.6153
|
14.8713
|
15.1144
|
mp-1749
|
0
|
293005119638871.94
|
587247650204586.1
|
986456852836211.4
|
1627261492272022.2
|
data_[Ca2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3513]
_cell_length_b [4.3513]
_cell_length_c [11.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaAl4]
_chemical_formula_sum '[Ca2 Al8]'
_cell_volume [212.6287]
_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 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3865 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaAl4
|
14.4669
|
14.7688
|
14.9941
|
15.2115
|
mp-1749
|
1
|
312805094825282.7
|
667662464871443.6
|
1101357262742098.0
|
1762153606942243.2
|
data_[Ca2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3513]
_cell_length_b [4.3513]
_cell_length_c [11.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaAl4]
_chemical_formula_sum '[Ca2 Al8]'
_cell_volume [212.6287]
_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 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3865 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaAl4
|
14.4953
|
14.8246
|
15.0419
|
15.246
|
mp-1754
|
0
|
34878068219284.344
|
38631852481754.49
|
52759821811026.85
|
67281279129023.53
|
data_[U1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.1839]
_cell_length_b [5.1839]
_cell_length_c [3.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [UHg2]
_chemical_formula_sum '[U1 Hg2]'
_cell_volume [70.5780]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
UHg2
|
13.5426
|
13.5869
|
13.7223
|
13.8279
|
mp-1754
|
1
|
33488297101326.92
|
36893233388811.59
|
51892522723095.99
|
66322332010729.74
|
data_[U1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.1839]
_cell_length_b [5.1839]
_cell_length_c [3.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [UHg2]
_chemical_formula_sum '[U1 Hg2]'
_cell_volume [70.5780]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
UHg2
|
13.5249
|
13.5669
|
13.7151
|
13.8217
|
mp-1756
|
0
|
16422475522855.283
|
42354263313844.35
|
75572544203979.94
|
145170121726407.38
|
data_[Th1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1108]
_cell_length_b [4.1108]
_cell_length_c [4.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ThB6]
_chemical_formula_sum '[Th1 B6]'
_cell_volume [69.4658]
_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
[
Th Th0 1 0.0000 0.0000 0.0000 1
B B1 6 0.1973 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThB6
|
13.2154
|
13.6269
|
13.8784
|
14.1619
|
mp-1756
|
1
|
13690768916337.35
|
36305845010804.0
|
64588895152317.43
|
124115063412746.48
|
data_[Th1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1108]
_cell_length_b [4.1108]
_cell_length_c [4.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ThB6]
_chemical_formula_sum '[Th1 B6]'
_cell_volume [69.4658]
_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
[
Th Th0 1 0.0000 0.0000 0.0000 1
B B1 6 0.1973 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThB6
|
13.1364
|
13.56
|
13.8102
|
14.0938
|
mp-1757
|
0
|
3515386540186848.5
|
5260548903411955.0
|
5918601648321897.0
|
6114725045803361.0
|
data_[Dy8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2644]
_cell_length_b [7.2644]
_cell_length_c [7.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyFe2]
_chemical_formula_sum '[Dy8 Fe16]'
_cell_volume [383.3597]
_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
[
Dy Dy0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
DyFe2
|
15.546
|
15.721
|
15.7722
|
15.7864
|
mp-1757
|
1
|
3520706234671388.0
|
5270465912743080.0
|
5924236622881450.0
|
6110467136625381.0
|
data_[Dy8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2644]
_cell_length_b [7.2644]
_cell_length_c [7.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyFe2]
_chemical_formula_sum '[Dy8 Fe16]'
_cell_volume [383.3597]
_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
[
Dy Dy0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
DyFe2
|
15.5466
|
15.7218
|
15.7726
|
15.7861
|
mp-1759
|
0
|
14962013529330.35
|
31488791387543.47
|
63952506043911.41
|
131886251933069.16
|
data_[U8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [11.5535]
_cell_length_b [11.5535]
_cell_length_c [5.3766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [UF5]
_chemical_formula_sum '[U8 F40]'
_cell_volume [717.6943]
_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
[
U U0 8 0.0897 0.2500 0.1250 1
F F1 16 0.0397 0.1697 0.4405 1
F F2 16 0.0762 0.6453 0.2483 1
F F3 8 0.2259 0.7500 0.6250 1
]
|
0.0
|
Ricci_MP
|
UF5
|
13.175
|
13.4982
|
13.8059
|
14.1202
|
mp-1759
|
1
|
19862286957003.207
|
32312191767960.777
|
63247303291821.34
|
129725934804138.88
|
data_[U8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [11.5535]
_cell_length_b [11.5535]
_cell_length_c [5.3766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [UF5]
_chemical_formula_sum '[U8 F40]'
_cell_volume [717.6943]
_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
[
U U0 8 0.0897 0.2500 0.1250 1
F F1 16 0.0397 0.1697 0.4405 1
F F2 16 0.0762 0.6453 0.2483 1
F F3 8 0.2259 0.7500 0.6250 1
]
|
0.0
|
Ricci_MP
|
UF5
|
13.298
|
13.5094
|
13.801
|
14.113
|
mp-1761
|
0
|
474866918642078.2
|
150445460268450.38
|
33787966512.6852
|
201903219180962.84
|
data_[Lu8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5176]
_cell_length_b [7.5176]
_cell_length_c [7.5176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LuIr2]
_chemical_formula_sum '[Lu8 Ir16]'
_cell_volume [424.8554]
_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
[
Lu Lu0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LuIr2
|
14.6766
|
14.1774
|
10.5288
|
14.3051
|
mp-1761
|
1
|
359018234868108.2
|
79218583923489.06
|
7622915302068.597
|
264509901445119.4
|
data_[Lu8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5176]
_cell_length_b [7.5176]
_cell_length_c [7.5176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LuIr2]
_chemical_formula_sum '[Lu8 Ir16]'
_cell_volume [424.8554]
_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
[
Lu Lu0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LuIr2
|
14.5551
|
13.8988
|
12.8821
|
14.4224
|
mp-1762
|
0
|
452764884700612.0
|
844143529536390.6
|
883603345521633.4
|
485315370422430.8
|
data_[Er8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5295]
_cell_length_b [7.5295]
_cell_length_c [7.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErRh2]
_chemical_formula_sum '[Er8 Rh16]'
_cell_volume [426.8721]
_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
[
Er Er0 8 0.0000 0.0000 0.5000 1
Rh Rh1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ErRh2
|
14.6559
|
14.9264
|
14.9463
|
14.686
|
mp-1762
|
1
|
472067647416404.8
|
845068722485138.9
|
853049830420725.0
|
448789394516420.5
|
data_[Er8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5295]
_cell_length_b [7.5295]
_cell_length_c [7.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErRh2]
_chemical_formula_sum '[Er8 Rh16]'
_cell_volume [426.8721]
_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
[
Er Er0 8 0.0000 0.0000 0.5000 1
Rh Rh1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ErRh2
|
14.674
|
14.9269
|
14.931
|
14.652
|
mp-1767
|
0
|
931164611211882.8
|
865511078051441.4
|
789119958115086.6
|
696147043291061.2
|
data_[Tm32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.4753]
_cell_length_b [10.4753]
_cell_length_c [10.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Tm2O3]
_chemical_formula_sum '[Tm32 O48]'
_cell_volume [1149.4826]
_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
[
Tm Tm0 24 0.0000 0.2500 0.2832 1
Tm Tm1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0979 0.6411 0.3700 1
]
|
3.98039959688922
|
Ricci_MP
|
Tm2O3
|
14.969
|
14.9373
|
14.8971
|
14.8427
|
mp-1767
|
1
|
220057221640230.16
|
539988297073464.3
|
906905275089674.8
|
1447244282708648.2
|
data_[Tm32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.4753]
_cell_length_b [10.4753]
_cell_length_c [10.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Tm2O3]
_chemical_formula_sum '[Tm32 O48]'
_cell_volume [1149.4826]
_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
[
Tm Tm0 24 0.0000 0.2500 0.2832 1
Tm Tm1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0979 0.6411 0.3700 1
]
|
3.98039959688922
|
Ricci_MP
|
Tm2O3
|
14.3425
|
14.7324
|
14.9576
|
15.1605
|
mp-1768
|
0
|
863846259064156.6
|
2025214682470332.8
|
3464879693797004.0
|
5651483329689553.0
|
data_[La8Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7593]
_cell_length_b [7.7593]
_cell_length_c [7.7593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaOs2]
_chemical_formula_sum '[La8 Os16]'
_cell_volume [467.1571]
_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
[
La La0 8 0.0000 0.0000 0.5000 1
Os Os1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LaOs2
|
14.9364
|
15.3065
|
15.5397
|
15.7522
|
mp-1768
|
1
|
882551646926027.4
|
2054302953380280.8
|
3502224276101167.5
|
5691146556747258.0
|
data_[La8Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7593]
_cell_length_b [7.7593]
_cell_length_c [7.7593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaOs2]
_chemical_formula_sum '[La8 Os16]'
_cell_volume [467.1571]
_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
[
La La0 8 0.0000 0.0000 0.5000 1
Os Os1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LaOs2
|
14.9457
|
15.3127
|
15.5443
|
15.7552
|
mp-1769
|
0
|
148804693184138.1
|
354142801416349.3
|
561591115176971.5
|
776101294302259.4
|
data_[Sb2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1438]
_cell_length_b [4.1438]
_cell_length_c [5.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SbPd]
_chemical_formula_sum '[Sb2 Pd2]'
_cell_volume [84.4896]
_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
[
Sb Sb0 2 0.3333 0.6667 0.2500 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SbPd
|
14.1726
|
14.5492
|
14.7494
|
14.8899
|
mp-1769
|
1
|
139376312211380.0
|
343253317175693.4
|
539339811685998.8
|
737545795818888.0
|
data_[Sb2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1438]
_cell_length_b [4.1438]
_cell_length_c [5.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SbPd]
_chemical_formula_sum '[Sb2 Pd2]'
_cell_volume [84.4896]
_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
[
Sb Sb0 2 0.3333 0.6667 0.2500 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SbPd
|
14.1442
|
14.5356
|
14.7319
|
14.8678
|
mp-1770
|
0
|
16416977003266.656
|
26769680965280.094
|
33130023368537.902
|
57272294505712.26
|
data_[Mg20Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0291]
_cell_length_b [13.7263]
_cell_length_c [6.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Mg5Ga2]
_chemical_formula_sum '[Mg20 Ga8]'
_cell_volume [581.3014]
_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
[
Mg Mg0 8 0.0000 0.2325 0.2500 1
Mg Mg1 8 0.1543 0.4164 0.5000 1
Mg Mg2 4 0.0000 0.0000 0.2500 1
Ga Ga3 8 0.2360 0.6225 0.5000 1
]
|
0.0
|
Ricci_MP
|
Mg5Ga2
|
13.2153
|
13.4276
|
13.5202
|
13.7579
|
mp-1770
|
1
|
12253320552447.178
|
23646541688584.57
|
38741373417192.44
|
70224293594048.72
|
data_[Mg20Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0291]
_cell_length_b [13.7263]
_cell_length_c [6.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Mg5Ga2]
_chemical_formula_sum '[Mg20 Ga8]'
_cell_volume [581.3014]
_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
[
Mg Mg0 8 0.0000 0.2325 0.2500 1
Mg Mg1 8 0.1543 0.4164 0.5000 1
Mg Mg2 4 0.0000 0.0000 0.2500 1
Ga Ga3 8 0.2360 0.6225 0.5000 1
]
|
0.0
|
Ricci_MP
|
Mg5Ga2
|
13.0883
|
13.3738
|
13.5882
|
13.8465
|
mp-1771
|
0
|
1201919137599144.0
|
1542260815111557.2
|
1620688502169367.8
|
1536104856179795.0
|
data_[N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1965]
_cell_length_b [4.9511]
_cell_length_c [6.8445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NO2]
_chemical_formula_sum '[N4 O8]'
_cell_volume [185.0061]
_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
[
N N0 4 0.1591 0.5034 0.5214 1
O O1 4 0.2009 0.1766 0.9257 1
O O2 4 0.2777 0.6864 0.6389 1
]
|
2.70309723850082
|
Ricci_MP
|
NO2
|
15.0799
|
15.1882
|
15.2097
|
15.1864
|
mp-1771
|
1
|
523699844402345.0
|
508190313088554.4
|
466310586042596.8
|
403529026696235.25
|
data_[N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1965]
_cell_length_b [4.9511]
_cell_length_c [6.8445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NO2]
_chemical_formula_sum '[N4 O8]'
_cell_volume [185.0061]
_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
[
N N0 4 0.1591 0.5034 0.5214 1
O O1 4 0.2009 0.1766 0.9257 1
O O2 4 0.2777 0.6864 0.6389 1
]
|
2.70309723850082
|
Ricci_MP
|
NO2
|
14.7191
|
14.706
|
14.6687
|
14.6059
|
mp-1773
|
0
|
1742044605726.29
|
3707627329775.0527
|
13940409924126.658
|
42382484711142.31
|
data_[Re2B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9170]
_cell_length_b [2.9170]
_cell_length_c [7.5035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ReB2]
_chemical_formula_sum '[Re2 B4]'
_cell_volume [55.2913]
_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
[
Re Re0 2 0.3333 0.6667 0.2500 1
B B1 4 0.3333 0.6667 0.9523 1
]
|
0.0
|
Ricci_MP
|
ReB2
|
12.2411
|
12.5691
|
13.1443
|
13.6272
|
mp-1773
|
1
|
2537303031609.309
|
2053548991318.932
|
12975961906370.72
|
42232828882418.04
|
data_[Re2B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9170]
_cell_length_b [2.9170]
_cell_length_c [7.5035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ReB2]
_chemical_formula_sum '[Re2 B4]'
_cell_volume [55.2913]
_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
[
Re Re0 2 0.3333 0.6667 0.2500 1
B B1 4 0.3333 0.6667 0.9523 1
]
|
0.0
|
Ricci_MP
|
ReB2
|
12.4044
|
12.3125
|
13.1131
|
13.6257
|
mp-1775
|
0
|
140638451520035.4
|
371397488755291.6
|
677796333914364.5
|
1163759488466894.0
|
data_[Sn2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4189]
_cell_length_b [4.4189]
_cell_length_c [5.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SnAu]
_chemical_formula_sum '[Sn2 Au2]'
_cell_volume [95.7880]
_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
[
Sn Sn0 2 0.3333 0.6667 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SnAu
|
14.1481
|
14.5698
|
14.8311
|
15.0659
|
mp-1775
|
1
|
118839358633536.5
|
363574520739922.5
|
674587354805776.9
|
1153835937218383.8
|
data_[Sn2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4189]
_cell_length_b [4.4189]
_cell_length_c [5.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SnAu]
_chemical_formula_sum '[Sn2 Au2]'
_cell_volume [95.7880]
_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
[
Sn Sn0 2 0.3333 0.6667 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SnAu
|
14.075
|
14.5606
|
14.829
|
15.0621
|
mp-1776
|
0
|
2733795866830737.0
|
3761242512141751.0
|
4284551801784529.5
|
3476343953309846.5
|
data_[U4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2784]
_cell_length_b [5.2784]
_cell_length_c [5.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UN2]
_chemical_formula_sum '[U4 N8]'
_cell_volume [147.0677]
_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
[
U U0 4 0.0000 0.0000 0.0000 1
N N1 8 0.2500 0.2500 0.2500 1
]
|
0.7048972932013701
|
Ricci_MP
|
UN2
|
15.4368
|
15.5753
|
15.6319
|
15.5411
|
mp-1776
|
1
|
2795905427315615.0
|
3505038845312142.0
|
3365050033025513.0
|
963569166370290.8
|
data_[U4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2784]
_cell_length_b [5.2784]
_cell_length_c [5.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UN2]
_chemical_formula_sum '[U4 N8]'
_cell_volume [147.0677]
_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
[
U U0 4 0.0000 0.0000 0.0000 1
N N1 8 0.2500 0.2500 0.2500 1
]
|
0.7048972932013701
|
Ricci_MP
|
UN2
|
15.4465
|
15.5447
|
15.527
|
14.9839
|
mp-1777
|
0
|
401300671598887.8
|
1051834429122705.6
|
1730189901641082.0
|
2543515495806965.0
|
data_[Li60Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.7010]
_cell_length_b [10.7010]
_cell_length_c [10.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Li15Ge4]
_chemical_formula_sum '[Li60 Ge16]'
_cell_volume [1225.3879]
_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
[
Li Li0 48 0.0369 0.3776 0.1539 1
Li Li1 12 0.0000 0.2500 0.3750 1
Ge Ge2 16 0.0423 0.4577 0.5423 1
]
|
0.0
|
Ricci_MP
|
Li15Ge4
|
14.6035
|
15.0219
|
15.2381
|
15.4054
|
mp-1777
|
1
|
428562002786592.5
|
1129139358670310.0
|
1865176279677375.2
|
2703837720576667.0
|
data_[Li60Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.7010]
_cell_length_b [10.7010]
_cell_length_c [10.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Li15Ge4]
_chemical_formula_sum '[Li60 Ge16]'
_cell_volume [1225.3879]
_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
[
Li Li0 48 0.0369 0.3776 0.1539 1
Li Li1 12 0.0000 0.2500 0.3750 1
Ge Ge2 16 0.0423 0.4577 0.5423 1
]
|
0.0
|
Ricci_MP
|
Li15Ge4
|
14.632
|
15.0527
|
15.2707
|
15.432
|
mp-1778
|
0
|
1850360354889674.0
|
2581006292048022.5
|
3110036665053558.5
|
3700584319067282.5
|
data_[Be4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [3.8241]
_cell_length_b [3.8241]
_cell_length_c [3.8241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be4 O4]'
_cell_volume [55.9222]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.2500 1
]
|
6.85080602905325
|
Ricci_MP
|
BeO
|
15.2673
|
15.4118
|
15.4928
|
15.5683
|
mp-1778
|
1
|
928099778055770.4
|
1861758842255189.5
|
2736857029266400.5
|
3894717013703840.0
|
data_[Be4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [3.8241]
_cell_length_b [3.8241]
_cell_length_c [3.8241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be4 O4]'
_cell_volume [55.9222]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.2500 1
]
|
6.85080602905325
|
Ricci_MP
|
BeO
|
14.9676
|
15.2699
|
15.4373
|
15.5905
|
mp-1779
|
0
|
812717456802571.9
|
1608564830273747.0
|
2318211830730045.0
|
3189848125111050.0
|
data_[Yb4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3605]
_cell_length_b [6.3605]
_cell_length_c [6.3605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbTe]
_chemical_formula_sum '[Yb4 Te4]'
_cell_volume [257.3262]
_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
[
Yb Yb0 4 0.0000 0.0000 0.5000 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
1.46880247230315
|
Ricci_MP
|
YbTe
|
14.9099
|
15.2064
|
15.3652
|
15.5038
|
mp-1779
|
1
|
909670519999765.4
|
2000625629614464.0
|
3072382596294066.0
|
4476226406505617.5
|
data_[Yb4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3605]
_cell_length_b [6.3605]
_cell_length_c [6.3605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbTe]
_chemical_formula_sum '[Yb4 Te4]'
_cell_volume [257.3262]
_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
[
Yb Yb0 4 0.0000 0.0000 0.5000 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
1.46880247230315
|
Ricci_MP
|
YbTe
|
14.9589
|
15.3012
|
15.4875
|
15.6509
|
mp-1780
|
0
|
57353356140696.21
|
81624086949878.3
|
42099257803906.62
|
186658732086.06827
|
data_[Sc1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2361]
_cell_length_b [3.2361]
_cell_length_c [3.2361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScRh]
_chemical_formula_sum '[Sc1 Rh1]'
_cell_volume [33.8896]
_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
[
Sc Sc0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScRh
|
13.7586
|
13.9118
|
13.6243
|
11.271
|
mp-1780
|
1
|
37443644458384.82
|
42843532365485.77
|
8630943933765.534
|
15779063347435.408
|
data_[Sc1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2361]
_cell_length_b [3.2361]
_cell_length_c [3.2361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScRh]
_chemical_formula_sum '[Sc1 Rh1]'
_cell_volume [33.8896]
_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
[
Sc Sc0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScRh
|
13.5734
|
13.6319
|
12.9361
|
13.1981
|
mp-1781
|
0
|
1078576299087750.4
|
1905148829189567.2
|
2292069262404907.5
|
2569639546162258.0
|
data_[Nd8Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6818]
_cell_length_b [7.6818]
_cell_length_c [7.6818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdRu2]
_chemical_formula_sum '[Nd8 Ru16]'
_cell_volume [453.2953]
_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
[
Nd Nd0 8 0.0000 0.0000 0.0000 1
Ru Ru1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdRu2
|
15.0329
|
15.2799
|
15.3602
|
15.4099
|
mp-1781
|
1
|
1032955707331741.6
|
1851252184102948.8
|
2242369356688540.0
|
2529825808056521.0
|
data_[Nd8Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6818]
_cell_length_b [7.6818]
_cell_length_c [7.6818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdRu2]
_chemical_formula_sum '[Nd8 Ru16]'
_cell_volume [453.2953]
_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
[
Nd Nd0 8 0.0000 0.0000 0.0000 1
Ru Ru1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdRu2
|
15.0141
|
15.2675
|
15.3507
|
15.4031
|
mp-1783
|
0
|
17155938859040.955
|
385991569.1538097
|
42965713397742.74
|
327554291539377.8
|
data_[Mn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5329]
_cell_length_b [5.5329]
_cell_length_c [5.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn4 S4]'
_cell_volume [169.3795]
_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
[
Mn Mn0 4 0.2500 0.2500 0.7500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MnS
|
13.2344
|
8.5866
|
13.6331
|
14.5153
|
mp-1783
|
1
|
19281380086460.883
|
489880190643.1403
|
31010424088893.887
|
286171167372723.75
|
data_[Mn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5329]
_cell_length_b [5.5329]
_cell_length_c [5.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn4 S4]'
_cell_volume [169.3795]
_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
[
Mn Mn0 4 0.2500 0.2500 0.7500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MnS
|
13.2851
|
11.6901
|
13.4915
|
14.4566
|
mp-1784
|
0
|
1872487196557838.8
|
2489931349333589.0
|
2773868190481860.5
|
2826093189291858.5
|
data_[Cs4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1180]
_cell_length_b [6.1180]
_cell_length_c [6.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsF]
_chemical_formula_sum '[Cs4 F4]'
_cell_volume [228.9974]
_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
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.5000 1
]
|
5.2602054025927405
|
Ricci_MP
|
CsF
|
15.2724
|
15.3962
|
15.4431
|
15.4512
|
mp-1784
|
1
|
223638511359541.47
|
559985564255099.75
|
963022945394681.0
|
1678542976030515.2
|
data_[Cs4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1180]
_cell_length_b [6.1180]
_cell_length_c [6.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsF]
_chemical_formula_sum '[Cs4 F4]'
_cell_volume [228.9974]
_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
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.5000 1
]
|
5.2602054025927405
|
Ricci_MP
|
CsF
|
14.3495
|
14.7482
|
14.9836
|
15.2249
|
mp-1786
|
0
|
2024763299941.7683
|
348389372206.07104
|
21343961145909.684
|
134466171401244.95
|
data_[Ti6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1133]
_cell_length_b [5.1133]
_cell_length_c [5.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Au]
_chemical_formula_sum '[Ti6 Au2]'
_cell_volume [133.6896]
_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
[
Ti Ti0 6 0.0000 0.5000 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Au
|
12.3064
|
11.5421
|
13.3293
|
14.1286
|
mp-1786
|
1
|
147404699944.65735
|
2056955300168.166
|
27051775205943.047
|
143960898899504.0
|
data_[Ti6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1133]
_cell_length_b [5.1133]
_cell_length_c [5.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Au]
_chemical_formula_sum '[Ti6 Au2]'
_cell_volume [133.6896]
_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
[
Ti Ti0 6 0.0000 0.5000 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Au
|
11.1685
|
12.3132
|
13.4322
|
14.1582
|
mp-1787
|
0
|
13587811565691.13
|
19931922185914.656
|
16788748641221.688
|
12924602006999.686
|
data_[Nd4Mg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4181]
_cell_length_b [7.4181]
_cell_length_c [7.4181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdMg3]
_chemical_formula_sum '[Nd4 Mg12]'
_cell_volume [408.1981]
_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 4 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.2500 0.2500 0.2500 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdMg3
|
13.1331
|
13.2995
|
13.225
|
13.1114
|
mp-1787
|
1
|
9636221492090.031
|
13974478050061.314
|
7736247978268.031
|
2738785863122.953
|
data_[Nd4Mg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4181]
_cell_length_b [7.4181]
_cell_length_c [7.4181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdMg3]
_chemical_formula_sum '[Nd4 Mg12]'
_cell_volume [408.1981]
_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 4 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.2500 0.2500 0.2500 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdMg3
|
12.9839
|
13.1453
|
12.8885
|
12.4376
|
mp-1788
|
0
|
458509954706961.44
|
521581758464084.5
|
530467659023776.8
|
506948284690064.0
|
data_[As8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7159]
_cell_length_b [8.6909]
_cell_length_c [8.8156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [As2O5]
_chemical_formula_sum '[As8 O20]'
_cell_volume [361.3150]
_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
[
As As0 4 0.1190 0.5329 0.7842 1
As As1 4 0.1237 0.1532 0.4024 1
O O2 4 0.0509 0.5045 0.9763 1
O O3 4 0.1024 0.8152 0.0462 1
O O4 4 0.1286 0.6065 0.2590 1
O O5 4 0.1680 0.0198 0.8351 1
O O6 4 0.2061 0.7247 0.7522 1
]
|
1.40319582581669
|
Ricci_MP
|
As2O5
|
14.6613
|
14.7173
|
14.7247
|
14.705
|
mp-1788
|
1
|
177008694246817.5
|
467584628306230.8
|
837301196763378.6
|
1444141895580977.2
|
data_[As8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7159]
_cell_length_b [8.6909]
_cell_length_c [8.8156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [As2O5]
_chemical_formula_sum '[As8 O20]'
_cell_volume [361.3150]
_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
[
As As0 4 0.1190 0.5329 0.7842 1
As As1 4 0.1237 0.1532 0.4024 1
O O2 4 0.0509 0.5045 0.9763 1
O O3 4 0.1024 0.8152 0.0462 1
O O4 4 0.1286 0.6065 0.2590 1
O O5 4 0.1680 0.0198 0.8351 1
O O6 4 0.2061 0.7247 0.7522 1
]
|
1.40319582581669
|
Ricci_MP
|
As2O5
|
14.248
|
14.6699
|
14.9229
|
15.1596
|
mp-1791
|
0
|
8813968650898.744
|
19387483407119.18
|
26845867859182.027
|
31478478208481.95
|
data_[Al20Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.9512]
_cell_length_b [7.9512]
_cell_length_c [7.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al5Rh2]
_chemical_formula_sum '[Al20 Rh8]'
_cell_volume [432.7651]
_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 12 0.1928 0.3856 0.5580 1
Al Al1 6 0.0576 0.5288 0.2500 1
Al Al2 2 0.0000 0.0000 0.0000 1
Rh Rh3 6 0.1298 0.2595 0.2500 1
Rh Rh4 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Al5Rh2
|
12.9452
|
13.2875
|
13.4289
|
13.498
|
mp-1791
|
1
|
7387963881617.044
|
14057223836677.604
|
18616189311212.168
|
28352349666776.92
|
data_[Al20Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.9512]
_cell_length_b [7.9512]
_cell_length_c [7.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al5Rh2]
_chemical_formula_sum '[Al20 Rh8]'
_cell_volume [432.7651]
_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 12 0.1928 0.3856 0.5580 1
Al Al1 6 0.0576 0.5288 0.2500 1
Al Al2 2 0.0000 0.0000 0.0000 1
Rh Rh3 6 0.1298 0.2595 0.2500 1
Rh Rh4 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Al5Rh2
|
12.8685
|
13.1479
|
13.2699
|
13.4526
|
mp-1793
|
0
|
64122374587533.0
|
100089724987232.69
|
136494117936067.52
|
118557319995665.77
|
data_[Zr24Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.4091]
_cell_length_b [11.4091]
_cell_length_c [5.6837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Zr3Te]
_chemical_formula_sum '[Zr24 Te8]'
_cell_volume [739.8326]
_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
[
Zr Zr0 8 0.0187 0.3580 0.9765 1
Zr Zr1 8 0.0822 0.8968 0.7893 1
Zr Zr2 8 0.1866 0.7829 0.2353 1
Te Te3 8 0.0318 0.2883 0.4763 1
]
|
0.0
|
Ricci_MP
|
Zr3Te
|
13.807
|
14.0004
|
14.1351
|
14.0739
|
mp-1793
|
1
|
71298269693662.81
|
98397677755611.38
|
136604806408365.4
|
119404957355441.95
|
data_[Zr24Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.4091]
_cell_length_b [11.4091]
_cell_length_c [5.6837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Zr3Te]
_chemical_formula_sum '[Zr24 Te8]'
_cell_volume [739.8326]
_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
[
Zr Zr0 8 0.0187 0.3580 0.9765 1
Zr Zr1 8 0.0822 0.8968 0.7893 1
Zr Zr2 8 0.1866 0.7829 0.2353 1
Te Te3 8 0.0318 0.2883 0.4763 1
]
|
0.0
|
Ricci_MP
|
Zr3Te
|
13.8531
|
13.993
|
14.1355
|
14.077
|
mp-1794
|
0
|
3802471639324140.0
|
4977143537636854.0
|
5642720798910199.0
|
6309727871080849.0
|
data_[Be4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.6492]
_cell_length_b [3.6492]
_cell_length_c [3.6492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be4 O4]'
_cell_volume [48.5969]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
8.17540177259033
|
Ricci_MP
|
BeO
|
15.5801
|
15.697
|
15.7515
|
15.8
|
mp-1794
|
1
|
1601791863529717.0
|
2907472350769482.0
|
4032538292144917.5
|
5409260629700369.0
|
data_[Be4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.6492]
_cell_length_b [3.6492]
_cell_length_c [3.6492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be4 O4]'
_cell_volume [48.5969]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
8.17540177259033
|
Ricci_MP
|
BeO
|
15.2046
|
15.4635
|
15.6056
|
15.7331
|
mp-1795
|
0
|
50651086770167.59
|
133232960221593.08
|
244879842427749.03
|
468128515203781.2
|
data_[Nb1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1950]
_cell_length_b [4.1950]
_cell_length_c [4.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NbF3]
_chemical_formula_sum '[Nb1 F3]'
_cell_volume [73.8252]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
F F1 3 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbF3
|
13.7046
|
14.1246
|
14.389
|
14.6704
|
mp-1795
|
1
|
48521709287464.16
|
127136437824671.58
|
233183784434712.38
|
445659125957562.3
|
data_[Nb1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1950]
_cell_length_b [4.1950]
_cell_length_c [4.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NbF3]
_chemical_formula_sum '[Nb1 F3]'
_cell_volume [73.8252]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
F F1 3 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbF3
|
13.6859
|
14.1043
|
14.3677
|
14.649
|
mp-1796
|
0
|
418583509846112.56
|
278498343619816.9
|
70635688958462.56
|
22447330486451.65
|
data_[Tl20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.2546]
_cell_length_b [9.2546]
_cell_length_c [13.3823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Tl5Te3]
_chemical_formula_sum '[Tl20 Te12]'
_cell_volume [1146.1576]
_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
[
Tl Tl0 8 0.1138 0.6879 0.8646 1
Tl Tl1 8 0.1217 0.6922 0.1375 1
Tl Tl2 4 0.0000 0.0000 0.2582 1
Te Te3 8 0.1054 0.6861 0.4945 1
Te Te4 2 0.0000 0.0000 0.0000 1
Te Te5 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Tl5Te3
|
14.6218
|
14.4448
|
13.849
|
13.3512
|
mp-1796
|
1
|
280711363179112.25
|
193834992855452.16
|
44531093375033.305
|
31691804633866.66
|
data_[Tl20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.2546]
_cell_length_b [9.2546]
_cell_length_c [13.3823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Tl5Te3]
_chemical_formula_sum '[Tl20 Te12]'
_cell_volume [1146.1576]
_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
[
Tl Tl0 8 0.1138 0.6879 0.8646 1
Tl Tl1 8 0.1217 0.6922 0.1375 1
Tl Tl2 4 0.0000 0.0000 0.2582 1
Te Te3 8 0.1054 0.6861 0.4945 1
Te Te4 2 0.0000 0.0000 0.0000 1
Te Te5 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Tl5Te3
|
14.4483
|
14.2874
|
13.6487
|
13.5009
|
mp-1798
|
0
|
2482902234472091.0
|
5212949560528107.0
|
6427896469930964.0
|
5929696607922620.0
|
data_[Ce4Mg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3861]
_cell_length_b [7.3861]
_cell_length_c [7.3861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeMg3]
_chemical_formula_sum '[Ce4 Mg12]'
_cell_volume [402.9458]
_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
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.2500 0.2500 0.2500 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeMg3
|
15.395
|
15.7171
|
15.8081
|
15.773
|
mp-1798
|
1
|
2303573402428403.0
|
5157611150102195.0
|
6458459964297917.0
|
6002540300879238.0
|
data_[Ce4Mg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3861]
_cell_length_b [7.3861]
_cell_length_c [7.3861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeMg3]
_chemical_formula_sum '[Ce4 Mg12]'
_cell_volume [402.9458]
_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
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.2500 0.2500 0.2500 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeMg3
|
15.3624
|
15.7124
|
15.8101
|
15.7783
|
mp-1799
|
0
|
1607722593686296.0
|
3166849886163898.0
|
3460514132271529.0
|
2405412957571393.0
|
data_[Ta8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.7294]
_cell_length_b [6.7294]
_cell_length_c [6.7294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TaCo2]
_chemical_formula_sum '[Ta8 Co16]'
_cell_volume [304.7400]
_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
[
Ta Ta0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TaCo2
|
15.2062
|
15.5006
|
15.5391
|
15.3812
|
mp-1799
|
1
|
1657214405440514.8
|
3239747156523995.5
|
3529696586587117.0
|
2448995515539764.0
|
data_[Ta8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.7294]
_cell_length_b [6.7294]
_cell_length_c [6.7294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TaCo2]
_chemical_formula_sum '[Ta8 Co16]'
_cell_volume [304.7400]
_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
[
Ta Ta0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TaCo2
|
15.2194
|
15.5105
|
15.5477
|
15.389
|
mp-1800
|
0
|
169008822410305.66
|
106672066532002.3
|
93502140165530.31
|
146451519351022.12
|
data_[Nd16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.6168]
_cell_length_b [8.6168]
_cell_length_c [8.6168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Nd2C3]
_chemical_formula_sum '[Nd16 C24]'
_cell_volume [639.7918]
_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
[
Nd Nd0 16 0.0517 0.4483 0.5517 1
C C1 24 0.0000 0.2500 0.7978 1
]
|
0.0
|
Ricci_MP
|
Nd2C3
|
14.2279
|
14.0281
|
13.9708
|
14.1657
|
mp-1800
|
1
|
251337402432518.47
|
195498865670070.62
|
179998178623984.44
|
228356743168570.25
|
data_[Nd16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.6168]
_cell_length_b [8.6168]
_cell_length_c [8.6168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Nd2C3]
_chemical_formula_sum '[Nd16 C24]'
_cell_volume [639.7918]
_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
[
Nd Nd0 16 0.0517 0.4483 0.5517 1
C C1 24 0.0000 0.2500 0.7978 1
]
|
0.0
|
Ricci_MP
|
Nd2C3
|
14.4003
|
14.2911
|
14.2553
|
14.3586
|
mp-1804
|
0
|
25286090277405.145
|
52657671900979.27
|
78794120595513.92
|
110394940068633.95
|
data_[Fe6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6588]
_cell_length_b [4.6588]
_cell_length_c [4.3222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Fe3N]
_chemical_formula_sum '[Fe6 N2]'
_cell_volume [81.2420]
_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 6 0.0000 0.3268 0.0000 1
N N1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Fe3N
|
13.4029
|
13.7215
|
13.8965
|
14.0429
|
mp-1804
|
1
|
27366869777399.043
|
58508351565177.07
|
87413581302213.27
|
120527015445714.08
|
data_[Fe6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6588]
_cell_length_b [4.6588]
_cell_length_c [4.3222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Fe3N]
_chemical_formula_sum '[Fe6 N2]'
_cell_volume [81.2420]
_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 6 0.0000 0.3268 0.0000 1
N N1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Fe3N
|
13.4372
|
13.7672
|
13.9416
|
14.0811
|
mp-1805
|
0
|
243027310749822.97
|
611872326184352.1
|
862799435860908.4
|
1169277271915431.8
|
data_[Er1Rh5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.2269]
_cell_length_b [5.2269]
_cell_length_c [4.3376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ErRh5]
_chemical_formula_sum '[Er1 Rh5]'
_cell_volume [102.6261]
_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
[
Er Er0 1 0.0000 0.0000 0.0000 1
Rh Rh1 3 0.0000 0.5000 0.5000 1
Rh Rh2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
ErRh5
|
14.3857
|
14.7867
|
14.9359
|
15.0679
|
mp-1805
|
1
|
248861512076892.1
|
610511100140276.4
|
853420044887749.0
|
1152169963748332.0
|
data_[Er1Rh5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.2269]
_cell_length_b [5.2269]
_cell_length_c [4.3376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ErRh5]
_chemical_formula_sum '[Er1 Rh5]'
_cell_volume [102.6261]
_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
[
Er Er0 1 0.0000 0.0000 0.0000 1
Rh Rh1 3 0.0000 0.5000 0.5000 1
Rh Rh2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
ErRh5
|
14.396
|
14.7857
|
14.9312
|
15.0615
|
mp-1806
|
0
|
242558487107503.2
|
224005932825578.88
|
191063264371710.0
|
123244010236697.38
|
data_[Rb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6562]
_cell_length_b [6.1761]
_cell_length_c [9.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbO3]
_chemical_formula_sum '[Rb4 O12]'
_cell_volume [307.7751]
_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
[
Rb Rb0 4 0.2235 0.2433 0.0854 1
O O1 4 0.1073 0.5626 0.7973 1
O O2 4 0.2905 0.7058 0.9001 1
O O3 4 0.3148 0.7429 0.5574 1
]
|
0.8680023280582101
|
Ricci_MP
|
RbO3
|
14.3848
|
14.3503
|
14.2812
|
14.0908
|
mp-1806
|
1
|
308984327847453.0
|
296302852164973.7
|
259877415665801.84
|
189405396929722.62
|
data_[Rb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6562]
_cell_length_b [6.1761]
_cell_length_c [9.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbO3]
_chemical_formula_sum '[Rb4 O12]'
_cell_volume [307.7751]
_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
[
Rb Rb0 4 0.2235 0.2433 0.0854 1
O O1 4 0.1073 0.5626 0.7973 1
O O2 4 0.2905 0.7058 0.9001 1
O O3 4 0.3148 0.7429 0.5574 1
]
|
0.8680023280582101
|
Ricci_MP
|
RbO3
|
14.4899
|
14.4717
|
14.4148
|
14.2774
|
mp-1808
|
0
|
351216000387259.4
|
384135565867654.3
|
315481289895406.0
|
176649740404514.03
|
data_[Ti64Ni32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2750]
_cell_length_b [11.2750]
_cell_length_c [11.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ti2Ni]
_chemical_formula_sum '[Ti64 Ni32]'
_cell_volume [1433.3323]
_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
[
Ti Ti0 48 0.0000 0.0000 0.3126 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
Ni Ni2 32 0.0885 0.4115 0.5885 1
]
|
0.0
|
Ricci_MP
|
Ti2Ni
|
14.5456
|
14.5845
|
14.499
|
14.2471
|
mp-1808
|
1
|
376923399788145.3
|
404048076399825.25
|
327893131868607.06
|
183204776581868.28
|
data_[Ti64Ni32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2750]
_cell_length_b [11.2750]
_cell_length_c [11.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ti2Ni]
_chemical_formula_sum '[Ti64 Ni32]'
_cell_volume [1433.3323]
_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
[
Ti Ti0 48 0.0000 0.0000 0.3126 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
Ni Ni2 32 0.0885 0.4115 0.5885 1
]
|
0.0
|
Ricci_MP
|
Ti2Ni
|
14.5763
|
14.6064
|
14.5157
|
14.2629
|
mp-1811
|
0
|
584630440945813.0
|
1349982732466892.8
|
2492745093530809.0
|
4227308257474407.0
|
data_[Hg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1542]
_cell_length_b [6.1542]
_cell_length_c [6.1542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [233.0891]
_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
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HgTe
|
14.7669
|
15.1303
|
15.3967
|
15.6261
|
mp-1811
|
1
|
384910040632894.0
|
1342960197372595.5
|
2541084239847129.0
|
4262234955954903.0
|
data_[Hg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1542]
_cell_length_b [6.1542]
_cell_length_c [6.1542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [233.0891]
_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
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HgTe
|
14.5854
|
15.1281
|
15.405
|
15.6296
|
mp-1812
|
0
|
51430819799025.92
|
20509672538802.73
|
18216654945774.95
|
22248079015765.445
|
data_[Hg10Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.2042]
_cell_length_b [7.2042]
_cell_length_c [10.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Hg5Au6]
_chemical_formula_sum '[Hg10 Au12]'
_cell_volume [467.9191]
_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
[
Hg Hg0 6 0.0000 0.4149 0.7500 1
Hg Hg1 4 0.3333 0.6667 0.0000 1
Au Au2 12 0.0000 0.2386 0.1107 1
]
|
0.0
|
Ricci_MP
|
Hg5Au6
|
13.7112
|
13.312
|
13.2605
|
13.3473
|
mp-1812
|
1
|
47717355057800.5
|
14043647493496.133
|
10562325125987.158
|
18570622677259.56
|
data_[Hg10Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.2042]
_cell_length_b [7.2042]
_cell_length_c [10.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Hg5Au6]
_chemical_formula_sum '[Hg10 Au12]'
_cell_volume [467.9191]
_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
[
Hg Hg0 6 0.0000 0.4149 0.7500 1
Hg Hg1 4 0.3333 0.6667 0.0000 1
Au Au2 12 0.0000 0.2386 0.1107 1
]
|
0.0
|
Ricci_MP
|
Hg5Au6
|
13.6787
|
13.1475
|
13.0238
|
13.2688
|
mp-1813
|
0
|
113048899034148.62
|
170592401122610.7
|
200557034904659.2
|
182078999285492.97
|
data_[Ba6Mg51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.6654]
_cell_length_b [10.6654]
_cell_length_c [15.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Mg17]
_chemical_formula_sum '[Ba6 Mg51]'
_cell_volume [1530.9579]
_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
[
Ba Ba0 6 0.0000 0.0000 0.3379 1
Mg Mg1 18 0.0000 0.2977 0.0000 1
Mg Mg2 18 0.0007 0.5003 0.1593 1
Mg Mg3 9 0.0000 0.5000 0.5000 1
Mg Mg4 6 0.0000 0.0000 0.1006 1
]
|
0.0
|
Ricci_MP
|
Ba2Mg17
|
14.0533
|
14.232
|
14.3022
|
14.2603
|
mp-1813
|
1
|
120262735411819.16
|
189911976935811.2
|
223405699833837.7
|
199132687797235.03
|
data_[Ba6Mg51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.6654]
_cell_length_b [10.6654]
_cell_length_c [15.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Mg17]
_chemical_formula_sum '[Ba6 Mg51]'
_cell_volume [1530.9579]
_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
[
Ba Ba0 6 0.0000 0.0000 0.3379 1
Mg Mg1 18 0.0000 0.2977 0.0000 1
Mg Mg2 18 0.0007 0.5003 0.1593 1
Mg Mg3 9 0.0000 0.5000 0.5000 1
Mg Mg4 6 0.0000 0.0000 0.1006 1
]
|
0.0
|
Ricci_MP
|
Ba2Mg17
|
14.0801
|
14.2786
|
14.3491
|
14.2991
|
mp-1818
|
0
|
695516165770162.4
|
731345342902001.2
|
679722138461701.0
|
577965536634510.0
|
data_[Si2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [5.5930]
_cell_length_b [5.5930]
_cell_length_c [5.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [SiF4]
_chemical_formula_sum '[Si2 F8]'
_cell_volume [174.9547]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1
F F1 8 0.1633 0.1633 0.8367 1
]
|
7.717298125307231
|
Ricci_MP
|
SiF4
|
14.8423
|
14.8641
|
14.8323
|
14.7619
|
mp-1818
|
1
|
344017583358660.06
|
748690393688079.2
|
1173025188894663.0
|
1774894129750387.2
|
data_[Si2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [5.5930]
_cell_length_b [5.5930]
_cell_length_c [5.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [SiF4]
_chemical_formula_sum '[Si2 F8]'
_cell_volume [174.9547]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1
F F1 8 0.1633 0.1633 0.8367 1
]
|
7.717298125307231
|
Ricci_MP
|
SiF4
|
14.5366
|
14.8743
|
15.0693
|
15.2492
|
mp-1819
|
0
|
898452984520083.6
|
1252563021179986.2
|
1364675822992637.8
|
1353000907754380.8
|
data_[Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1991]
_cell_length_b [4.9248]
_cell_length_c [5.5100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbO2]
_chemical_formula_sum '[Sb8 O16]'
_cell_volume [321.7651]
_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
[
Sb Sb0 4 0.0000 0.2865 0.7500 1
Sb Sb1 4 0.2500 0.2500 0.5000 1
O O2 8 0.0940 0.4145 0.4664 1
O O3 8 0.1885 0.0391 0.1862 1
]
|
2.02199630048502
|
Ricci_MP
|
SbO2
|
14.9535
|
15.0978
|
15.135
|
15.1313
|
mp-1819
|
1
|
746256843076484.4
|
1279865798222254.2
|
1678905894269637.0
|
2092191307723968.0
|
data_[Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1991]
_cell_length_b [4.9248]
_cell_length_c [5.5100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbO2]
_chemical_formula_sum '[Sb8 O16]'
_cell_volume [321.7651]
_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
[
Sb Sb0 4 0.0000 0.2865 0.7500 1
Sb Sb1 4 0.2500 0.2500 0.5000 1
O O2 8 0.0940 0.4145 0.4664 1
O O3 8 0.1885 0.0391 0.1862 1
]
|
2.02199630048502
|
Ricci_MP
|
SbO2
|
14.8729
|
15.1072
|
15.225
|
15.3206
|
mp-1820
|
0
|
1112419341991243.0
|
1961719760372504.0
|
2648609131516779.0
|
3457824252943366.5
|
data_[Yb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6638]
_cell_length_b [5.6638]
_cell_length_c [5.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbS]
_chemical_formula_sum '[Yb4 S4]'
_cell_volume [181.6866]
_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
[
Yb Yb0 4 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
2.22340135812481
|
Ricci_MP
|
YbS
|
15.0463
|
15.2926
|
15.423
|
15.5388
|
mp-1820
|
1
|
1007208920381663.6
|
2075716981823907.2
|
3092102234565643.5
|
4439414504325057.0
|
data_[Yb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6638]
_cell_length_b [5.6638]
_cell_length_c [5.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbS]
_chemical_formula_sum '[Yb4 S4]'
_cell_volume [181.6866]
_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
[
Yb Yb0 4 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
2.22340135812481
|
Ricci_MP
|
YbS
|
15.0031
|
15.3172
|
15.4903
|
15.6473
|
mp-1821
|
0
|
1417827019413648.2
|
2143895891675133.5
|
2579572148026164.0
|
2928719764684055.5
|
data_[W2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3271]
_cell_length_b [3.3271]
_cell_length_c [15.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [WSe2]
_chemical_formula_sum '[W2 Se4]'
_cell_volume [144.4566]
_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 0.3333 0.6667 0.2500 1
Se Se1 4 0.3333 0.6667 0.8616 1
]
|
1.4919049372002902
|
Ricci_MP
|
WSe2
|
15.1516
|
15.3312
|
15.4115
|
15.4667
|
mp-1821
|
1
|
2332212578570055.5
|
3713563383755704.0
|
4539620695508027.0
|
5078119356810427.0
|
data_[W2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3271]
_cell_length_b [3.3271]
_cell_length_c [15.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [WSe2]
_chemical_formula_sum '[W2 Se4]'
_cell_volume [144.4566]
_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 0.3333 0.6667 0.2500 1
Se Se1 4 0.3333 0.6667 0.8616 1
]
|
1.4919049372002902
|
Ricci_MP
|
WSe2
|
15.3678
|
15.5698
|
15.657
|
15.7057
|
mp-1822
|
0
|
129193378441604.94
|
326034299024606.3
|
573865457249905.4
|
1120791166714307.0
|
data_[Ti4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6490]
_cell_length_b [3.6490]
_cell_length_c [12.1185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiAs]
_chemical_formula_sum '[Ti4 As4]'
_cell_volume [139.7431]
_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
[
Ti Ti0 4 0.3333 0.6667 0.1170 1
As As1 2 0.0000 0.0000 0.0000 1
As As2 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
TiAs
|
14.1112
|
14.5133
|
14.7588
|
15.0495
|
mp-1822
|
1
|
137697598098200.95
|
348940211483774.8
|
601757480887783.1
|
1152844254532975.0
|
data_[Ti4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6490]
_cell_length_b [3.6490]
_cell_length_c [12.1185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiAs]
_chemical_formula_sum '[Ti4 As4]'
_cell_volume [139.7431]
_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
[
Ti Ti0 4 0.3333 0.6667 0.1170 1
As As1 2 0.0000 0.0000 0.0000 1
As As2 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
TiAs
|
14.1389
|
14.5428
|
14.7794
|
15.0618
|
mp-1823
|
0
|
243670696563578.25
|
651348567985758.9
|
870538433783414.1
|
963403738642366.0
|
data_[Ti6Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7508]
_cell_length_b [5.7508]
_cell_length_c [4.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti3Al]
_chemical_formula_sum '[Ti6 Al2]'
_cell_volume [133.3338]
_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
[
Ti Ti0 6 0.1697 0.3394 0.7500 1
Al Al1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ti3Al
|
14.3868
|
14.8138
|
14.9398
|
14.9838
|
mp-1823
|
1
|
293153153880705.75
|
686054157897455.2
|
882257266471918.6
|
972517443336456.0
|
data_[Ti6Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7508]
_cell_length_b [5.7508]
_cell_length_c [4.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti3Al]
_chemical_formula_sum '[Ti6 Al2]'
_cell_volume [133.3338]
_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
[
Ti Ti0 6 0.1697 0.3394 0.7500 1
Al Al1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ti3Al
|
14.4671
|
14.8364
|
14.9456
|
14.9879
|
mp-1825
|
0
|
15459146141175.81
|
22966751440557.93
|
37292190983772.19
|
76225416006564.62
|
data_[Cu4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0089]
_cell_length_b [4.0089]
_cell_length_c [6.1486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Cu2Sb]
_chemical_formula_sum '[Cu4 Sb2]'
_cell_volume [98.8173]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.5000 0.7342 1
Sb Sb2 2 0.0000 0.5000 0.3020 1
]
|
0.0
|
Ricci_MP
|
Cu2Sb
|
13.1892
|
13.3611
|
13.5716
|
13.8821
|
mp-1825
|
1
|
7658884729734.175
|
20037041082145.902
|
37351374522435.29
|
81251387929176.36
|
data_[Cu4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0089]
_cell_length_b [4.0089]
_cell_length_c [6.1486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Cu2Sb]
_chemical_formula_sum '[Cu4 Sb2]'
_cell_volume [98.8173]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.5000 0.7342 1
Sb Sb2 2 0.0000 0.5000 0.3020 1
]
|
0.0
|
Ricci_MP
|
Cu2Sb
|
12.8842
|
13.3018
|
13.5723
|
13.9098
|
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