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-235
|
0
|
26345431667282.22
|
41787332509768.766
|
51847833620775.5
|
82095590061713.2
|
data_[S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7571]
_cell_length_b [4.5335]
_cell_length_c [8.4217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SN]
_chemical_formula_sum '[S4 N4]'
_cell_volume [168.3105]
_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
[
S S0 4 0.1665 0.7158 0.8352 1
N N1 4 0.1228 0.0651 0.8128 1
]
|
0.0
|
Ricci_MP
|
SN
|
13.4207
|
13.621
|
13.7147
|
13.9143
|
mp-235
|
1
|
516040986194491.75
|
648831442613944.8
|
482241575759579.1
|
211067220713034.9
|
data_[S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7571]
_cell_length_b [4.5335]
_cell_length_c [8.4217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SN]
_chemical_formula_sum '[S4 N4]'
_cell_volume [168.3105]
_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
[
S S0 4 0.1665 0.7158 0.8352 1
N N1 4 0.1228 0.0651 0.8128 1
]
|
0.0
|
Ricci_MP
|
SN
|
14.7127
|
14.8121
|
14.6833
|
14.3244
|
mp-236
|
0
|
642176579585538.9
|
861085429017902.5
|
964938831077066.6
|
970576825086196.0
|
data_[S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4044]
_cell_length_b [4.2845]
_cell_length_c [8.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SN]
_chemical_formula_sum '[S4 N4]'
_cell_volume [163.5927]
_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
[
S S0 4 0.2011 0.1055 0.1001 1
N N1 4 0.1853 0.5557 0.4315 1
]
|
1.98489357859191
|
Ricci_MP
|
SN
|
14.8077
|
14.935
|
14.9845
|
14.987
|
mp-236
|
1
|
620448655396493.4
|
937179711926390.0
|
1116942165162093.6
|
1235630618112753.8
|
data_[S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4044]
_cell_length_b [4.2845]
_cell_length_c [8.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SN]
_chemical_formula_sum '[S4 N4]'
_cell_volume [163.5927]
_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
[
S S0 4 0.2011 0.1055 0.1001 1
N N1 4 0.1853 0.5557 0.4315 1
]
|
1.98489357859191
|
Ricci_MP
|
SN
|
14.7927
|
14.9718
|
15.048
|
15.0919
|
mp-239
|
0
|
795628517290618.1
|
1325855310088090.8
|
1635781843367065.0
|
1725371600952414.2
|
data_[Ba2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [6.9837]
_cell_length_b [6.9837]
_cell_length_c [4.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [BaS3]
_chemical_formula_sum '[Ba2 S6]'
_cell_volume [206.5102]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
S S1 4 0.1784 0.3216 0.4742 1
S S2 2 0.0000 0.5000 0.2105 1
]
|
1.37270547020156
|
Ricci_MP
|
BaS3
|
14.9007
|
15.1225
|
15.2137
|
15.2369
|
mp-239
|
1
|
720164589422464.9
|
1399896981013852.8
|
1991605978692918.8
|
2631331589221301.0
|
data_[Ba2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [6.9837]
_cell_length_b [6.9837]
_cell_length_c [4.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [BaS3]
_chemical_formula_sum '[Ba2 S6]'
_cell_volume [206.5102]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
S S1 4 0.1784 0.3216 0.4742 1
S S2 2 0.0000 0.5000 0.2105 1
]
|
1.37270547020156
|
Ricci_MP
|
BaS3
|
14.8574
|
15.1461
|
15.2992
|
15.4202
|
mp-241
|
0
|
1558680957808127.2
|
1808641089777118.8
|
1851271659253887.2
|
1768274085306703.8
|
data_[Cd4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4926]
_cell_length_b [5.4926]
_cell_length_c [5.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdF2]
_chemical_formula_sum '[Cd4 F8]'
_cell_volume [165.7007]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
2.8996994868893204
|
Ricci_MP
|
CdF2
|
15.1928
|
15.2574
|
15.2675
|
15.2475
|
mp-241
|
1
|
191722008551453.2
|
501467282049306.2
|
882144272897506.4
|
1493242306575565.8
|
data_[Cd4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4926]
_cell_length_b [5.4926]
_cell_length_c [5.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdF2]
_chemical_formula_sum '[Cd4 F8]'
_cell_volume [165.7007]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
2.8996994868893204
|
Ricci_MP
|
CdF2
|
14.2827
|
14.7002
|
14.9455
|
15.1741
|
mp-242
|
0
|
1538036043012181.0
|
1738548796948435.0
|
1314116221237981.5
|
689425247807294.1
|
data_[Sr1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2003]
_cell_length_b [4.2003]
_cell_length_c [4.2003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrB6]
_chemical_formula_sum '[Sr1 B6]'
_cell_volume [74.1014]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
B B1 6 0.2032 0.5000 0.5000 1
]
|
0.03480335995694
|
Ricci_MP
|
SrB6
|
15.187
|
15.2402
|
15.1186
|
14.8385
|
mp-242
|
1
|
976931416692126.6
|
1226720222718996.8
|
1000291644754149.6
|
689802356690047.4
|
data_[Sr1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2003]
_cell_length_b [4.2003]
_cell_length_c [4.2003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrB6]
_chemical_formula_sum '[Sr1 B6]'
_cell_volume [74.1014]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
B B1 6 0.2032 0.5000 0.5000 1
]
|
0.03480335995694
|
Ricci_MP
|
SrB6
|
14.9899
|
15.0887
|
15.0001
|
14.8387
|
mp-243
|
0
|
627771725161630.4
|
643358400026660.9
|
618578261631505.9
|
571620307383066.6
|
data_[K16C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [7.6655]
_cell_length_b [7.6655]
_cell_length_c [14.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [KC]
_chemical_formula_sum '[K16 C16]'
_cell_volume [861.4378]
_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
[
K K0 16 0.1918 0.2500 0.8750 1
C C1 16 0.0585 0.0585 0.2500 1
]
|
3.26030474580204
|
Ricci_MP
|
KC
|
14.7978
|
14.8085
|
14.7914
|
14.7571
|
mp-243
|
1
|
1011654020377008.0
|
1597906895234809.2
|
2012316538989938.8
|
2402754511203703.5
|
data_[K16C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [7.6655]
_cell_length_b [7.6655]
_cell_length_c [14.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [KC]
_chemical_formula_sum '[K16 C16]'
_cell_volume [861.4378]
_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
[
K K0 16 0.1918 0.2500 0.8750 1
C C1 16 0.0585 0.0585 0.2500 1
]
|
3.26030474580204
|
Ricci_MP
|
KC
|
15.005
|
15.2036
|
15.3037
|
15.3807
|
mp-249
|
0
|
517903719358738.2
|
739664890579834.9
|
1075069703488739.2
|
1474614675330953.2
|
data_[Hf4Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2525]
_cell_length_b [10.8865]
_cell_length_c [4.3002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfAl]
_chemical_formula_sum '[Hf4 Al4]'
_cell_volume [152.2628]
_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
[
Hf Hf0 4 0.0000 0.1635 0.2500 1
Al Al1 4 0.0000 0.4298 0.2500 1
]
|
0.0
|
Ricci_MP
|
HfAl
|
14.7142
|
14.869
|
15.0314
|
15.1687
|
mp-249
|
1
|
568417947674345.1
|
750138204516104.9
|
1083047943776619.6
|
1474773663874881.8
|
data_[Hf4Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2525]
_cell_length_b [10.8865]
_cell_length_c [4.3002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfAl]
_chemical_formula_sum '[Hf4 Al4]'
_cell_volume [152.2628]
_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
[
Hf Hf0 4 0.0000 0.1635 0.2500 1
Al Al1 4 0.0000 0.4298 0.2500 1
]
|
0.0
|
Ricci_MP
|
HfAl
|
14.7547
|
14.8751
|
15.0346
|
15.1687
|
mp-250
|
0
|
2796075560213.916
|
3952518261924.642
|
17623019552305.773
|
34395782312136.33
|
data_[Mg16Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0541]
_cell_length_b [8.0541]
_cell_length_c [8.0541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg2Ge]
_chemical_formula_sum '[Mg16 Ge8]'
_cell_volume [522.4506]
_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
[
Mg Mg0 16 0.1250 0.1250 0.6250 1
Ge Ge1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mg2Ge
|
12.4465
|
12.5969
|
13.2461
|
13.5365
|
mp-250
|
1
|
426514892933.8409
|
7399503435882.965
|
27601913828984.33
|
46296580063415.18
|
data_[Mg16Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0541]
_cell_length_b [8.0541]
_cell_length_c [8.0541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg2Ge]
_chemical_formula_sum '[Mg16 Ge8]'
_cell_volume [522.4506]
_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
[
Mg Mg0 16 0.1250 0.1250 0.6250 1
Ge Ge1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mg2Ge
|
11.6299
|
12.8692
|
13.4409
|
13.6655
|
mp-251
|
0
|
20084019516385.785
|
426895228377.9297
|
1915232404.5817647
|
308244030250.7595
|
data_[Ta4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.4226]
_cell_length_b [4.4226]
_cell_length_c [4.4226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta4 N4]'
_cell_volume [86.5061]
_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
[
Ta Ta0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TaN
|
13.3029
|
11.6303
|
9.2822
|
11.4889
|
mp-251
|
1
|
10889342326212.557
|
27284271584.588627
|
653088085693.2094
|
1744829295225.069
|
data_[Ta4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.4226]
_cell_length_b [4.4226]
_cell_length_c [4.4226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta4 N4]'
_cell_volume [86.5061]
_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
[
Ta Ta0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TaN
|
13.037
|
10.4359
|
11.815
|
12.2418
|
mp-253
|
0
|
1109147598412690.6
|
2256581357330304.5
|
2875065509968011.0
|
2712066508941718.0
|
data_[Sc8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9007]
_cell_length_b [6.9007]
_cell_length_c [6.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ScCo2]
_chemical_formula_sum '[Sc8 Co16]'
_cell_volume [328.6093]
_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
[
Sc Sc0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ScCo2
|
15.045
|
15.3535
|
15.4586
|
15.4333
|
mp-253
|
1
|
1073415774836996.4
|
2216552439265139.2
|
2843174971731582.5
|
2685708810016012.5
|
data_[Sc8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9007]
_cell_length_b [6.9007]
_cell_length_c [6.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ScCo2]
_chemical_formula_sum '[Sc8 Co16]'
_cell_volume [328.6093]
_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
[
Sc Sc0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ScCo2
|
15.0308
|
15.3457
|
15.4538
|
15.4291
|
mp-254
|
0
|
490739525389352.8
|
589167985506031.4
|
564929392176577.6
|
480203282876084.3
|
data_[Nd6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [7.0882]
_cell_length_b [7.0882]
_cell_length_c [7.2767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [NdF3]
_chemical_formula_sum '[Nd6 F18]'
_cell_volume [316.6192]
_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
[
Nd Nd0 6 0.0000 0.3443 0.2500 1
F F1 12 0.0634 0.3722 0.5801 1
F F2 4 0.3333 0.6667 0.8168 1
F F3 2 0.0000 0.0000 0.2500 1
]
|
7.61680648471225
|
Ricci_MP
|
NdF3
|
14.6909
|
14.7702
|
14.752
|
14.6814
|
mp-254
|
1
|
506754617297960.3
|
519987558261760.5
|
505078685943941.75
|
473234778891698.9
|
data_[Nd6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [7.0882]
_cell_length_b [7.0882]
_cell_length_c [7.2767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [NdF3]
_chemical_formula_sum '[Nd6 F18]'
_cell_volume [316.6192]
_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
[
Nd Nd0 6 0.0000 0.3443 0.2500 1
F F1 12 0.0634 0.3722 0.5801 1
F F2 4 0.3333 0.6667 0.8168 1
F F3 2 0.0000 0.0000 0.2500 1
]
|
7.61680648471225
|
Ricci_MP
|
NdF3
|
14.7048
|
14.716
|
14.7034
|
14.6751
|
mp-255
|
0
|
125921878134339.14
|
240077773504929.9
|
359075036756066.06
|
535248644394015.6
|
data_[Na8Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.3006]
_cell_length_b [10.8663]
_cell_length_c [5.3961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaHg]
_chemical_formula_sum '[Na8 Hg8]'
_cell_volume [428.0700]
_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
[
Na Na0 4 0.0000 0.1737 0.7500 1
Na Na1 4 0.0000 0.3739 0.2500 1
Hg Hg2 8 0.2127 0.0937 0.2500 1
]
|
0.0
|
Ricci_MP
|
NaHg
|
14.1001
|
14.3804
|
14.5552
|
14.7286
|
mp-255
|
1
|
166880659240830.84
|
311835283332907.75
|
449591673171415.5
|
645208286904776.1
|
data_[Na8Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.3006]
_cell_length_b [10.8663]
_cell_length_c [5.3961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaHg]
_chemical_formula_sum '[Na8 Hg8]'
_cell_volume [428.0700]
_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
[
Na Na0 4 0.0000 0.1737 0.7500 1
Na Na1 4 0.0000 0.3739 0.2500 1
Hg Hg2 8 0.2127 0.0937 0.2500 1
]
|
0.0
|
Ricci_MP
|
NaHg
|
14.2224
|
14.4939
|
14.6528
|
14.8097
|
mp-256
|
0
|
488387003313996.8
|
292551133219401.4
|
185105879642158.97
|
126333046003066.42
|
data_[La4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3091]
_cell_length_b [5.3091]
_cell_length_c [5.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaN]
_chemical_formula_sum '[La4 N4]'
_cell_volume [149.6492]
_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
[
La La0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaN
|
14.6888
|
14.4662
|
14.2674
|
14.1015
|
mp-256
|
1
|
640637100876080.0
|
883942137232684.0
|
763831304768721.0
|
462014093544637.8
|
data_[La4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3091]
_cell_length_b [5.3091]
_cell_length_c [5.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaN]
_chemical_formula_sum '[La4 N4]'
_cell_volume [149.6492]
_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
[
La La0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaN
|
14.8066
|
14.9464
|
14.883
|
14.6647
|
mp-257
|
0
|
69602012639988.97
|
154582938135348.0
|
252267657130140.84
|
470261776585117.2
|
data_[Dy1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7640]
_cell_length_b [3.7640]
_cell_length_c [3.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [DyIn]
_chemical_formula_sum '[Dy1 In1]'
_cell_volume [53.3275]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyIn
|
13.8426
|
14.1892
|
14.4019
|
14.6723
|
mp-257
|
1
|
91588969749151.44
|
169985723684927.97
|
281064327180099.0
|
534515033295331.8
|
data_[Dy1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7640]
_cell_length_b [3.7640]
_cell_length_c [3.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [DyIn]
_chemical_formula_sum '[Dy1 In1]'
_cell_volume [53.3275]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyIn
|
13.9618
|
14.2304
|
14.4488
|
14.728
|
mp-258
|
0
|
202016168563141.4
|
24113332119639.324
|
11890767403064.35
|
118735453411755.84
|
data_[Zr8V16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3603]
_cell_length_b [7.3603]
_cell_length_c [7.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrV2]
_chemical_formula_sum '[Zr8 V16]'
_cell_volume [398.7425]
_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 0.0000 0.0000 0.5000 1
V V1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ZrV2
|
14.3054
|
13.3823
|
13.0752
|
14.0746
|
mp-258
|
1
|
192347227244758.16
|
20672413753203.2
|
14717717281708.797
|
126843310058117.42
|
data_[Zr8V16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3603]
_cell_length_b [7.3603]
_cell_length_c [7.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrV2]
_chemical_formula_sum '[Zr8 V16]'
_cell_volume [398.7425]
_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 0.0000 0.0000 0.5000 1
V V1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ZrV2
|
14.2841
|
13.3154
|
13.1678
|
14.1033
|
mp-261
|
0
|
112190586822058.7
|
232485607481614.4
|
491612240636831.8
|
1003875199265280.0
|
data_[Ba6Al10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0789]
_cell_length_b [6.0789]
_cell_length_c [14.7675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3Al5]
_chemical_formula_sum '[Ba6 Al10]'
_cell_volume [472.5945]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.8745 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Al Al2 6 0.1545 0.3090 0.2500 1
Al Al3 4 0.3333 0.6667 0.1157 1
]
|
0.0
|
Ricci_MP
|
Ba3Al5
|
14.05
|
14.3664
|
14.6916
|
15.0017
|
mp-261
|
1
|
65661276504526.2
|
155910393995380.1
|
394085412780837.06
|
904792129817771.6
|
data_[Ba6Al10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0789]
_cell_length_b [6.0789]
_cell_length_c [14.7675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3Al5]
_chemical_formula_sum '[Ba6 Al10]'
_cell_volume [472.5945]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.8745 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Al Al2 6 0.1545 0.3090 0.2500 1
Al Al3 4 0.3333 0.6667 0.1157 1
]
|
0.0
|
Ricci_MP
|
Ba3Al5
|
13.8173
|
14.1929
|
14.5956
|
14.9565
|
mp-265
|
0
|
63242976989794.15
|
13630838988947.76
|
4405009015628.774
|
1389210942115.9854
|
data_[Ta1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9278]
_cell_length_b [3.9278]
_cell_length_c [3.9278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TaIr3]
_chemical_formula_sum '[Ta1 Ir3]'
_cell_volume [60.5974]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Ir Ir1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TaIr3
|
13.801
|
13.1345
|
12.6439
|
12.1428
|
mp-265
|
1
|
59770992861000.16
|
14745016230004.35
|
5719728402221.23
|
545792974883.8303
|
data_[Ta1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9278]
_cell_length_b [3.9278]
_cell_length_c [3.9278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TaIr3]
_chemical_formula_sum '[Ta1 Ir3]'
_cell_volume [60.5974]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Ir Ir1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TaIr3
|
13.7765
|
13.1686
|
12.7574
|
11.737
|
mp-266
|
0
|
265252421163572.75
|
583016129658818.2
|
815146594327339.0
|
893582347412168.4
|
data_[Zr4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.3580]
_cell_length_b [3.3580]
_cell_length_c [10.8439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zr2Pd]
_chemical_formula_sum '[Zr4 Pd2]'
_cell_volume [122.2778]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.3433 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr2Pd
|
14.4237
|
14.7657
|
14.9112
|
14.9511
|
mp-266
|
1
|
268919642172326.75
|
588728848547841.9
|
824921921021207.4
|
912572414634640.4
|
data_[Zr4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.3580]
_cell_length_b [3.3580]
_cell_length_c [10.8439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zr2Pd]
_chemical_formula_sum '[Zr4 Pd2]'
_cell_volume [122.2778]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.3433 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr2Pd
|
14.4296
|
14.7699
|
14.9164
|
14.9603
|
mp-267
|
0
|
486528012032637.94
|
1044784431095950.4
|
1505742746741832.8
|
1005359219981856.4
|
data_[Te4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.3476]
_cell_length_b [6.4680]
_cell_length_c [4.0699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Te2Ru]
_chemical_formula_sum '[Te4 Ru2]'
_cell_volume [140.7710]
_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
[
Te Te0 4 0.2214 0.3664 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.29529793764872
|
Ricci_MP
|
Te2Ru
|
14.6871
|
15.019
|
15.1778
|
15.0023
|
mp-267
|
1
|
1134246657062470.2
|
2010614324185999.2
|
2666229198126543.5
|
2410325928403872.5
|
data_[Te4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.3476]
_cell_length_b [6.4680]
_cell_length_c [4.0699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Te2Ru]
_chemical_formula_sum '[Te4 Ru2]'
_cell_volume [140.7710]
_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
[
Te Te0 4 0.2214 0.3664 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.29529793764872
|
Ricci_MP
|
Te2Ru
|
15.0547
|
15.3033
|
15.4259
|
15.3821
|
mp-276
|
0
|
633996642588823.6
|
676639949332241.9
|
591127961049635.4
|
575495232616564.8
|
data_[Tb8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1683]
_cell_length_b [7.1683]
_cell_length_c [7.1683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbNi2]
_chemical_formula_sum '[Tb8 Ni16]'
_cell_volume [368.3446]
_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
[
Tb Tb0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TbNi2
|
14.8021
|
14.8304
|
14.7717
|
14.76
|
mp-276
|
1
|
774260242557711.4
|
819338709977576.0
|
698251337385549.5
|
641859397069639.0
|
data_[Tb8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1683]
_cell_length_b [7.1683]
_cell_length_c [7.1683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbNi2]
_chemical_formula_sum '[Tb8 Ni16]'
_cell_volume [368.3446]
_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
[
Tb Tb0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TbNi2
|
14.8889
|
14.9135
|
14.844
|
14.8074
|
mp-277
|
0
|
385788651452498.7
|
825984685713581.9
|
1234454699755868.0
|
1651477412789454.0
|
data_[Zr12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9046]
_cell_length_b [3.3017]
_cell_length_c [10.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3N4]
_chemical_formula_sum '[Zr12 N16]'
_cell_volume [356.4737]
_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
[
Zr Zr0 4 0.0697 0.2500 0.8754 1
Zr Zr1 4 0.1071 0.2500 0.4066 1
Zr Zr2 4 0.2295 0.2500 0.1469 1
N N3 4 0.0063 0.2500 0.2255 1
N N4 4 0.1028 0.7500 0.5287 1
N N5 4 0.1431 0.7500 0.0180 1
N N6 4 0.2369 0.7500 0.2854 1
]
|
0.97060285090234
|
Ricci_MP
|
Zr3N4
|
14.5863
|
14.917
|
15.0915
|
15.2179
|
mp-277
|
1
|
1199985897487914.8
|
1440313608852465.2
|
1543807340689290.0
|
1619335472837131.0
|
data_[Zr12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9046]
_cell_length_b [3.3017]
_cell_length_c [10.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3N4]
_chemical_formula_sum '[Zr12 N16]'
_cell_volume [356.4737]
_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
[
Zr Zr0 4 0.0697 0.2500 0.8754 1
Zr Zr1 4 0.1071 0.2500 0.4066 1
Zr Zr2 4 0.2295 0.2500 0.1469 1
N N3 4 0.0063 0.2500 0.2255 1
N N4 4 0.1028 0.7500 0.5287 1
N N5 4 0.1431 0.7500 0.0180 1
N N6 4 0.2369 0.7500 0.2854 1
]
|
0.97060285090234
|
Ricci_MP
|
Zr3N4
|
15.0792
|
15.1585
|
15.1886
|
15.2093
|
mp-280
|
0
|
113384528861772.7
|
142100844045.23328
|
85816851629866.45
|
279555444679437.84
|
data_[Pu4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9898]
_cell_length_b [4.9898]
_cell_length_c [4.9898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuC]
_chemical_formula_sum '[Pu4 C4]'
_cell_volume [124.2369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 4 0.0000 0.0000 0.5000 1
C C1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
PuC
|
14.0546
|
11.1526
|
13.9336
|
14.4465
|
mp-280
|
1
|
114799209475359.86
|
158248254973.1817
|
87505214695642.44
|
285581485534146.9
|
data_[Pu4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9898]
_cell_length_b [4.9898]
_cell_length_c [4.9898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuC]
_chemical_formula_sum '[Pu4 C4]'
_cell_volume [124.2369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 4 0.0000 0.0000 0.5000 1
C C1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
PuC
|
14.0599
|
11.1993
|
13.942
|
14.4557
|
mp-281
|
0
|
1167459802075826.5
|
1039245365834126.0
|
730528292686346.8
|
320441864515896.06
|
data_[Yb8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1082]
_cell_length_b [7.1082]
_cell_length_c [7.1082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbCo2]
_chemical_formula_sum '[Yb8 Co16]'
_cell_volume [359.1546]
_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
[
Yb Yb0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbCo2
|
15.0672
|
15.0167
|
14.8636
|
14.5057
|
mp-281
|
1
|
1177428472499314.8
|
1062545945973736.6
|
752184837585926.9
|
333099830101124.5
|
data_[Yb8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1082]
_cell_length_b [7.1082]
_cell_length_c [7.1082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbCo2]
_chemical_formula_sum '[Yb8 Co16]'
_cell_volume [359.1546]
_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
[
Yb Yb0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbCo2
|
15.0709
|
15.0263
|
14.8763
|
14.5226
|
mp-282
|
0
|
530492159649428.0
|
555406097335296.5
|
415258287062416.8
|
74511700672053.11
|
data_[Ti4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1931]
_cell_length_b [5.1931]
_cell_length_c [5.1931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiF2]
_chemical_formula_sum '[Ti4 F8]'
_cell_volume [140.0529]
_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 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
0.45550496012447
|
Ricci_MP
|
TiF2
|
14.7247
|
14.7446
|
14.6183
|
13.8722
|
mp-282
|
1
|
206664450677407.6
|
657651317617742.0
|
1198311407422527.2
|
1740128061352311.0
|
data_[Ti4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1931]
_cell_length_b [5.1931]
_cell_length_c [5.1931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiF2]
_chemical_formula_sum '[Ti4 F8]'
_cell_volume [140.0529]
_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 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
0.45550496012447
|
Ricci_MP
|
TiF2
|
14.3153
|
14.818
|
15.0786
|
15.2406
|
mp-286
|
0
|
980171598740010.8
|
1804497469708816.8
|
2495122976400353.0
|
3316602278793156.5
|
data_[Yb4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9158]
_cell_length_b [5.9158]
_cell_length_c [5.9158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbSe]
_chemical_formula_sum '[Yb4 Se4]'
_cell_volume [207.0374]
_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
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
1.97410426489142
|
Ricci_MP
|
YbSe
|
14.9913
|
15.2564
|
15.3971
|
15.5207
|
mp-286
|
1
|
1015076788225478.0
|
2091394139811266.5
|
3119855038352602.5
|
4480435194191237.0
|
data_[Yb4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9158]
_cell_length_b [5.9158]
_cell_length_c [5.9158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbSe]
_chemical_formula_sum '[Yb4 Se4]'
_cell_volume [207.0374]
_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
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
1.97410426489142
|
Ricci_MP
|
YbSe
|
15.0065
|
15.3204
|
15.4941
|
15.6513
|
mp-287
|
0
|
13099068467044.951
|
6854641928612.636
|
4666306946170.773
|
6103696038670.419
|
data_[U12F48]
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 [C2/c]
_cell_length_a [12.8802]
_cell_length_b [10.8508]
_cell_length_c [8.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UF4]
_chemical_formula_sum '[U12 F48]'
_cell_volume [950.3808]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.2040 0.4280 0.3297 1
U U1 4 0.0000 0.2127 0.7500 1
F F2 8 0.1049 0.2946 0.0729 1
F F3 8 0.1212 0.3762 0.7906 1
F F4 8 0.1220 0.0547 0.9548 1
F F5 8 0.1237 0.1498 0.6518 1
F F6 8 0.2079 0.4693 0.6045 1
F F7 4 0.0000 0.3990 0.2500 1
F F8 4 0.2500 0.2500 0.5000 1
]
|
0.0
|
Ricci_MP
|
UF4
|
13.1172
|
12.836
|
12.669
|
12.7856
|
mp-287
|
1
|
14250832528754.71
|
7841742683150.1875
|
5208282913109.469
|
6071062288889.429
|
data_[U12F48]
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 [C2/c]
_cell_length_a [12.8802]
_cell_length_b [10.8508]
_cell_length_c [8.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UF4]
_chemical_formula_sum '[U12 F48]'
_cell_volume [950.3808]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.2040 0.4280 0.3297 1
U U1 4 0.0000 0.2127 0.7500 1
F F2 8 0.1049 0.2946 0.0729 1
F F3 8 0.1212 0.3762 0.7906 1
F F4 8 0.1220 0.0547 0.9548 1
F F5 8 0.1237 0.1498 0.6518 1
F F6 8 0.2079 0.4693 0.6045 1
F F7 4 0.0000 0.3990 0.2500 1
F F8 4 0.2500 0.2500 0.5000 1
]
|
0.0
|
Ricci_MP
|
UF4
|
13.1538
|
12.8944
|
12.7167
|
12.7833
|
mp-288
|
0
|
1861093184148230.0
|
2802332417529575.5
|
3327669654774056.5
|
2798083747059322.5
|
data_[Pt2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [3.5341]
_cell_length_b [3.5341]
_cell_length_c [6.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [PtS]
_chemical_formula_sum '[Pt2 S2]'
_cell_volume [76.4700]
_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
[
Pt Pt0 2 0.0000 0.5000 0.0000 1
S S1 2 0.0000 0.0000 0.2500 1
]
|
0.36690469427631
|
Ricci_MP
|
PtS
|
15.2698
|
15.4475
|
15.5221
|
15.4469
|
mp-288
|
1
|
467831247691557.0
|
1090023355706581.0
|
1793002148770739.2
|
2133713637828170.8
|
data_[Pt2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [3.5341]
_cell_length_b [3.5341]
_cell_length_c [6.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [PtS]
_chemical_formula_sum '[Pt2 S2]'
_cell_volume [76.4700]
_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
[
Pt Pt0 2 0.0000 0.5000 0.0000 1
S S1 2 0.0000 0.0000 0.2500 1
]
|
0.36690469427631
|
Ricci_MP
|
PtS
|
14.6701
|
15.0374
|
15.2536
|
15.3291
|
mp-291
|
0
|
12002537812269.213
|
156096999614095.9
|
385335791799965.3
|
836283059795696.6
|
data_[Ti1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0952]
_cell_length_b [3.0952]
_cell_length_c [3.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiOs]
_chemical_formula_sum '[Ti1 Os1]'
_cell_volume [29.6517]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Os Os1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiOs
|
13.0793
|
14.1934
|
14.5858
|
14.9224
|
mp-291
|
1
|
36892029876658.31
|
161595850856228.7
|
363311172428257.7
|
786454488947699.4
|
data_[Ti1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0952]
_cell_length_b [3.0952]
_cell_length_c [3.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiOs]
_chemical_formula_sum '[Ti1 Os1]'
_cell_volume [29.6517]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Os Os1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiOs
|
13.5669
|
14.2084
|
14.5603
|
14.8957
|
mp-292
|
0
|
164650847538359.47
|
386304409444631.8
|
502404185455596.56
|
324184077505991.75
|
data_[V6As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7358]
_cell_length_b [4.7358]
_cell_length_c [4.7358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3As]
_chemical_formula_sum '[V6 As2]'
_cell_volume [106.2137]
_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
[
V V0 6 0.0000 0.5000 0.2500 1
As As1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3As
|
14.2166
|
14.5869
|
14.7011
|
14.5108
|
mp-292
|
1
|
134036076506643.84
|
314378257282055.94
|
403013520459756.0
|
243019471934881.6
|
data_[V6As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7358]
_cell_length_b [4.7358]
_cell_length_c [4.7358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3As]
_chemical_formula_sum '[V6 As2]'
_cell_volume [106.2137]
_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
[
V V0 6 0.0000 0.5000 0.2500 1
As As1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3As
|
14.1272
|
14.4975
|
14.6053
|
14.3856
|
mp-294
|
0
|
179782755511966.6
|
259565579063526.4
|
324991711022880.56
|
372790736231617.3
|
data_[U16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.9787]
_cell_length_b [6.9787]
_cell_length_c [20.2062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U16 O48]'
_cell_volume [984.0741]
_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
[
U U0 8 0.0000 0.0000 0.1890 1
U U1 8 0.0000 0.2500 0.6250 1
O O2 16 0.0000 0.1927 0.3908 1
O O3 16 0.0000 0.1993 0.7177 1
O O4 16 0.0000 0.2402 0.0586 1
]
|
1.85580277356007
|
Ricci_MP
|
UO3
|
14.2547
|
14.4142
|
14.5119
|
14.5715
|
mp-294
|
1
|
443090090788774.9
|
438101261425894.8
|
380018310039012.5
|
293602229190688.5
|
data_[U16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.9787]
_cell_length_b [6.9787]
_cell_length_c [20.2062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U16 O48]'
_cell_volume [984.0741]
_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
[
U U0 8 0.0000 0.0000 0.1890 1
U U1 8 0.0000 0.2500 0.6250 1
O O2 16 0.0000 0.1927 0.3908 1
O O3 16 0.0000 0.1993 0.7177 1
O O4 16 0.0000 0.2402 0.0586 1
]
|
1.85580277356007
|
Ricci_MP
|
UO3
|
14.6465
|
14.6416
|
14.5798
|
14.4678
|
mp-295
|
0
|
193348506247.01215
|
16172290343713.836
|
35979254955363.78
|
72330120613069.12
|
data_[Ho4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7998]
_cell_length_b [5.7998]
_cell_length_c [5.7998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoAs]
_chemical_formula_sum '[Ho4 As4]'
_cell_volume [195.0888]
_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
[
Ho Ho0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HoAs
|
11.2863
|
13.2088
|
13.5561
|
13.8593
|
mp-295
|
1
|
22079738218854.71
|
40811273702121.24
|
81881669787631.1
|
164595945783576.6
|
data_[Ho4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7998]
_cell_length_b [5.7998]
_cell_length_c [5.7998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoAs]
_chemical_formula_sum '[Ho4 As4]'
_cell_volume [195.0888]
_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
[
Ho Ho0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HoAs
|
13.344
|
13.6108
|
13.9132
|
14.2164
|
mp-299
|
0
|
343369983436193.44
|
365063141102379.4
|
308427316386699.8
|
331188078676833.7
|
data_[Mo36Se44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.1010]
_cell_length_b [13.3902]
_cell_length_c [11.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mo9Se11]
_chemical_formula_sum '[Mo36 Se44]'
_cell_volume [1811.3856]
_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
[
Mo Mo0 16 0.1911 0.2904 0.6298 1
Mo Mo1 8 0.0000 0.1780 0.6285 1
Mo Mo2 8 0.1899 0.1171 0.7500 1
Mo Mo3 4 0.0000 0.3531 0.7500 1
Se Se4 16 0.1739 0.1180 0.5182 1
Se Se5 8 0.0000 0.3457 0.5176 1
Se Se6 8 0.1427 0.2712 0.2500 1
Se Se7 8 0.1772 0.4567 0.7500 1
Se Se8 4 0.0000 0.0121 0.7500 1
]
|
0.0
|
Ricci_MP
|
Mo9Se11
|
14.5358
|
14.5624
|
14.4892
|
14.5201
|
mp-299
|
1
|
347014828385402.06
|
369884107608945.4
|
315494619112845.06
|
342731437177231.3
|
data_[Mo36Se44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.1010]
_cell_length_b [13.3902]
_cell_length_c [11.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mo9Se11]
_chemical_formula_sum '[Mo36 Se44]'
_cell_volume [1811.3856]
_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
[
Mo Mo0 16 0.1911 0.2904 0.6298 1
Mo Mo1 8 0.0000 0.1780 0.6285 1
Mo Mo2 8 0.1899 0.1171 0.7500 1
Mo Mo3 4 0.0000 0.3531 0.7500 1
Se Se4 16 0.1739 0.1180 0.5182 1
Se Se5 8 0.0000 0.3457 0.5176 1
Se Se6 8 0.1427 0.2712 0.2500 1
Se Se7 8 0.1772 0.4567 0.7500 1
Se Se8 4 0.0000 0.0121 0.7500 1
]
|
0.0
|
Ricci_MP
|
Mo9Se11
|
14.5403
|
14.5681
|
14.499
|
14.535
|
mp-300
|
0
|
121601585396262.58
|
306859651018702.94
|
553055800788522.0
|
930019028867843.0
|
data_[Yb1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0694]
_cell_length_b [4.0694]
_cell_length_c [4.0694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbPt3]
_chemical_formula_sum '[Yb1 Pt3]'
_cell_volume [67.3887]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YbPt3
|
14.0849
|
14.4869
|
14.7428
|
14.9685
|
mp-300
|
1
|
120817637178098.44
|
306302320328924.1
|
555940492869158.0
|
940271246599412.6
|
data_[Yb1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0694]
_cell_length_b [4.0694]
_cell_length_c [4.0694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbPt3]
_chemical_formula_sum '[Yb1 Pt3]'
_cell_volume [67.3887]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YbPt3
|
14.0821
|
14.4862
|
14.745
|
14.9733
|
mp-303
|
0
|
238912865482024.5
|
259137216105410.62
|
284172626092642.75
|
323655291995582.06
|
data_[Ba4Zn20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.9253]
_cell_length_b [8.4894]
_cell_length_c [5.3374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaZn5]
_chemical_formula_sum '[Ba4 Zn20]'
_cell_volume [495.0421]
_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
[
Ba Ba0 4 0.0000 0.3316 0.7500 1
Zn Zn1 8 0.1918 0.2723 0.2500 1
Zn Zn2 8 0.2050 0.0000 0.0000 1
Zn Zn3 4 0.0000 0.0784 0.2500 1
]
|
0.0
|
Ricci_MP
|
BaZn5
|
14.3782
|
14.4135
|
14.4536
|
14.5101
|
mp-303
|
1
|
231020360369909.72
|
272868043545541.03
|
310915069606069.44
|
363684758645958.3
|
data_[Ba4Zn20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.9253]
_cell_length_b [8.4894]
_cell_length_c [5.3374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaZn5]
_chemical_formula_sum '[Ba4 Zn20]'
_cell_volume [495.0421]
_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
[
Ba Ba0 4 0.0000 0.3316 0.7500 1
Zn Zn1 8 0.1918 0.2723 0.2500 1
Zn Zn2 8 0.2050 0.0000 0.0000 1
Zn Zn3 4 0.0000 0.0784 0.2500 1
]
|
0.0
|
Ricci_MP
|
BaZn5
|
14.3637
|
14.436
|
14.4926
|
14.5607
|
mp-304
|
0
|
549804191723176.06
|
1104095478578543.6
|
1507515887867572.2
|
1235237516230785.5
|
data_[Ca8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6781]
_cell_length_b [4.8555]
_cell_length_c [9.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Ge]
_chemical_formula_sum '[Ca8 Ge4]'
_cell_volume [339.2791]
_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
[
Ca Ca0 4 0.0198 0.2500 0.8228 1
Ca Ca1 4 0.1535 0.2500 0.4259 1
Ge Ge2 4 0.2477 0.7500 0.6056 1
]
|
0.31499897956336
|
Ricci_MP
|
Ca2Ge
|
14.7402
|
15.043
|
15.1783
|
15.0918
|
mp-304
|
1
|
648330130876053.9
|
1598647153560871.0
|
2553347032547707.5
|
3255611136371194.0
|
data_[Ca8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6781]
_cell_length_b [4.8555]
_cell_length_c [9.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Ge]
_chemical_formula_sum '[Ca8 Ge4]'
_cell_volume [339.2791]
_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
[
Ca Ca0 4 0.0198 0.2500 0.8228 1
Ca Ca1 4 0.1535 0.2500 0.4259 1
Ge Ge2 4 0.2477 0.7500 0.6056 1
]
|
0.31499897956336
|
Ricci_MP
|
Ca2Ge
|
14.8118
|
15.2038
|
15.4071
|
15.5126
|
mp-305
|
0
|
154858180762739.66
|
281526418877023.94
|
390027256853657.2
|
507601942842932.3
|
data_[Ti1Fe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.9598]
_cell_length_b [2.9598]
_cell_length_c [2.9598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiFe]
_chemical_formula_sum '[Ti1 Fe1]'
_cell_volume [25.9285]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiFe
|
14.1899
|
14.4495
|
14.5911
|
14.7055
|
mp-305
|
1
|
143274790757104.8
|
252710550124930.1
|
341198203440995.8
|
436703175804692.94
|
data_[Ti1Fe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.9598]
_cell_length_b [2.9598]
_cell_length_c [2.9598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiFe]
_chemical_formula_sum '[Ti1 Fe1]'
_cell_volume [25.9285]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiFe
|
14.1562
|
14.4026
|
14.533
|
14.6402
|
mp-306
|
0
|
475120921910754.2
|
482009650982906.0
|
477630403452216.0
|
465528736354064.5
|
data_[B6O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.4026]
_cell_length_b [4.4026]
_cell_length_c [8.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [B2O3]
_chemical_formula_sum '[B6 O9]'
_cell_volume [147.9721]
_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
[
B B0 6 0.1849 0.4028 0.8908 1
O O1 6 0.1246 0.5338 0.4624 1
O O2 3 0.0000 0.8211 0.6667 1
]
|
6.30630623801465
|
Ricci_MP
|
B2O3
|
14.6768
|
14.6831
|
14.6791
|
14.6679
|
mp-306
|
1
|
824563290696289.9
|
1218405979087368.8
|
1468931715343453.0
|
1709255249942603.8
|
data_[B6O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.4026]
_cell_length_b [4.4026]
_cell_length_c [8.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [B2O3]
_chemical_formula_sum '[B6 O9]'
_cell_volume [147.9721]
_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
[
B B0 6 0.1849 0.4028 0.8908 1
O O1 6 0.1246 0.5338 0.4624 1
O O2 3 0.0000 0.8211 0.6667 1
]
|
6.30630623801465
|
Ricci_MP
|
B2O3
|
14.9162
|
15.0858
|
15.167
|
15.2328
|
mp-309
|
0
|
129682668413951.88
|
274092935290750.84
|
496641323653337.5
|
961211201507520.4
|
data_[Th1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9067]
_cell_length_b [4.9067]
_cell_length_c [3.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThAg2]
_chemical_formula_sum '[Th1 Ag2]'
_cell_volume [70.0348]
_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
Ag Ag1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThAg2
|
14.1129
|
14.4379
|
14.696
|
14.9828
|
mp-309
|
1
|
153614387211317.5
|
262411435041925.56
|
481408129812171.75
|
963631877715731.4
|
data_[Th1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9067]
_cell_length_b [4.9067]
_cell_length_c [3.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThAg2]
_chemical_formula_sum '[Th1 Ag2]'
_cell_volume [70.0348]
_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
Ag Ag1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThAg2
|
14.1864
|
14.419
|
14.6825
|
14.9839
|
mp-310
|
0
|
70461565937424.98
|
44289740999043.66
|
10217269817598.95
|
4848740413695.194
|
data_[Np8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9573]
_cell_length_b [6.9573]
_cell_length_c [6.9573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NpCo2]
_chemical_formula_sum '[Np8 Co16]'
_cell_volume [336.7645]
_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
[
Np Np0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NpCo2
|
13.848
|
13.6463
|
13.0093
|
12.6856
|
mp-310
|
1
|
66509564531947.29
|
42795757294149.8
|
9629992377416.342
|
5041700141771.348
|
data_[Np8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9573]
_cell_length_b [6.9573]
_cell_length_c [6.9573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NpCo2]
_chemical_formula_sum '[Np8 Co16]'
_cell_volume [336.7645]
_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
[
Np Np0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NpCo2
|
13.8229
|
13.6314
|
12.9836
|
12.7026
|
mp-314
|
0
|
149913173735513.03
|
401015856811778.4
|
752648683460741.1
|
1230938038866217.0
|
data_[Th6Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0177]
_cell_length_b [8.0177]
_cell_length_c [4.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Th3Ge2]
_chemical_formula_sum '[Th6 Ge4]'
_cell_volume [266.1235]
_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
[
Th Th0 4 0.1769 0.3231 0.5000 1
Th Th1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1210 0.6210 0.0000 1
]
|
0.0
|
Ricci_MP
|
Th3Ge2
|
14.1758
|
14.6032
|
14.8766
|
15.0902
|
mp-314
|
1
|
164038617026620.75
|
441124657905030.8
|
805025759700469.9
|
1274358829773641.8
|
data_[Th6Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0177]
_cell_length_b [8.0177]
_cell_length_c [4.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Th3Ge2]
_chemical_formula_sum '[Th6 Ge4]'
_cell_volume [266.1235]
_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
[
Th Th0 4 0.1769 0.3231 0.5000 1
Th Th1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1210 0.6210 0.0000 1
]
|
0.0
|
Ricci_MP
|
Th3Ge2
|
14.2149
|
14.6446
|
14.9058
|
15.1053
|
mp-315
|
0
|
1466300079423591.8
|
1557361641292925.8
|
1586607616492469.2
|
1587544047757121.2
|
data_[Pb4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9973]
_cell_length_b [5.9973]
_cell_length_c [5.9973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PbF2]
_chemical_formula_sum '[Pb4 F8]'
_cell_volume [215.7040]
_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
[
Pb Pb0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
4.40439377450381
|
Ricci_MP
|
PbF2
|
15.1662
|
15.1924
|
15.2005
|
15.2007
|
mp-315
|
1
|
1270317088050683.8
|
2208502299624208.8
|
2970094246810034.0
|
3856587869798341.5
|
data_[Pb4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9973]
_cell_length_b [5.9973]
_cell_length_c [5.9973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PbF2]
_chemical_formula_sum '[Pb4 F8]'
_cell_volume [215.7040]
_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
[
Pb Pb0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
4.40439377450381
|
Ricci_MP
|
PbF2
|
15.1039
|
15.3441
|
15.4728
|
15.5862
|
mp-316
|
0
|
154012636981252.78
|
353817126301497.2
|
772075898254152.4
|
1721873162467888.2
|
data_[Mn1V1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.8740]
_cell_length_b [2.8740]
_cell_length_c [2.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MnV]
_chemical_formula_sum '[Mn1 V1]'
_cell_volume [23.7390]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
MnV
|
14.1876
|
14.5488
|
14.8877
|
15.236
|
mp-316
|
1
|
142451696521924.6
|
332212174671315.4
|
717258132135354.8
|
1609432557860046.0
|
data_[Mn1V1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.8740]
_cell_length_b [2.8740]
_cell_length_c [2.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MnV]
_chemical_formula_sum '[Mn1 V1]'
_cell_volume [23.7390]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
MnV
|
14.1537
|
14.5214
|
14.8557
|
15.2067
|
mp-317
|
0
|
632413106204148.9
|
1071710153385705.4
|
1024732245509866.8
|
413788228279951.7
|
data_[Sn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.2130]
_cell_length_b [5.2130]
_cell_length_c [5.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SnRh]
_chemical_formula_sum '[Sn4 Rh4]'
_cell_volume [141.6662]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1602 0.3398 0.6602 1
Rh Rh1 4 0.1435 0.1435 0.1435 1
]
|
0.0
|
Ricci_MP
|
SnRh
|
14.801
|
15.0301
|
15.0106
|
14.6168
|
mp-317
|
1
|
573817533728447.9
|
850490737887346.1
|
737631283062714.5
|
226817021828168.25
|
data_[Sn4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.2130]
_cell_length_b [5.2130]
_cell_length_c [5.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SnRh]
_chemical_formula_sum '[Sn4 Rh4]'
_cell_volume [141.6662]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1602 0.3398 0.6602 1
Rh Rh1 4 0.1435 0.1435 0.1435 1
]
|
0.0
|
Ricci_MP
|
SnRh
|
14.7588
|
14.9297
|
14.8678
|
14.3557
|
mp-318
|
0
|
1007997157474404.6
|
1408777569872358.5
|
1492233012929703.0
|
1147742465772428.2
|
data_[Sr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7587]
_cell_length_b [7.7587]
_cell_length_c [7.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrIr2]
_chemical_formula_sum '[Sr8 Ir16]'
_cell_volume [467.0617]
_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
[
Sr Sr0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SrIr2
|
15.0035
|
15.1488
|
15.1738
|
15.0598
|
mp-318
|
1
|
1002274296452985.2
|
1409855219745521.8
|
1511583058880394.2
|
1183028794790232.8
|
data_[Sr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7587]
_cell_length_b [7.7587]
_cell_length_c [7.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrIr2]
_chemical_formula_sum '[Sr8 Ir16]'
_cell_volume [467.0617]
_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
[
Sr Sr0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SrIr2
|
15.001
|
15.1492
|
15.1794
|
15.073
|
mp-319
|
0
|
1287727875678.37
|
6659570215065.249
|
16277184814953.912
|
24405725722903.6
|
data_[Sm4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5252]
_cell_length_b [5.5252]
_cell_length_c [6.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sm2Tl]
_chemical_formula_sum '[Sm4 Tl2]'
_cell_volume [181.9594]
_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
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Sm Sm1 2 0.3333 0.6667 0.7500 1
Tl Tl2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sm2Tl
|
12.1098
|
12.8234
|
13.2116
|
13.3875
|
mp-319
|
1
|
2597911079143.919
|
4654393777917.118
|
14572885487866.414
|
23866284517123.723
|
data_[Sm4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5252]
_cell_length_b [5.5252]
_cell_length_c [6.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sm2Tl]
_chemical_formula_sum '[Sm4 Tl2]'
_cell_volume [181.9594]
_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
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Sm Sm1 2 0.3333 0.6667 0.7500 1
Tl Tl2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sm2Tl
|
12.4146
|
12.6679
|
13.1635
|
13.3778
|
mp-321
|
0
|
274991724363898.84
|
478548743731620.5
|
618469100253365.1
|
821390379764610.4
|
data_[Rh4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.8127]
_cell_length_b [6.8127]
_cell_length_c [5.9483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RhPb2]
_chemical_formula_sum '[Rh4 Pb8]'
_cell_volume [276.0822]
_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
[
Rh Rh0 4 0.0000 0.0000 0.2500 1
Pb Pb1 8 0.1672 0.3328 0.5000 1
]
|
0.0
|
Ricci_MP
|
RhPb2
|
14.4393
|
14.6799
|
14.7913
|
14.9145
|
mp-321
|
1
|
278698350628493.5
|
496742621738343.2
|
641172858709431.5
|
839485986567368.0
|
data_[Rh4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.8127]
_cell_length_b [6.8127]
_cell_length_c [5.9483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RhPb2]
_chemical_formula_sum '[Rh4 Pb8]'
_cell_volume [276.0822]
_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
[
Rh Rh0 4 0.0000 0.0000 0.2500 1
Pb Pb1 8 0.1672 0.3328 0.5000 1
]
|
0.0
|
Ricci_MP
|
RhPb2
|
14.4451
|
14.6961
|
14.807
|
14.924
|
mp-322
|
0
|
337120669816435.75
|
730195866377162.4
|
1096121326617736.4
|
1521624272310441.0
|
data_[Tl8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.9736]
_cell_length_b [7.9736]
_cell_length_c [6.9821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlS]
_chemical_formula_sum '[Tl8 S8]'
_cell_volume [443.9072]
_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
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
Tl Tl1 4 0.0000 0.5000 0.2500 1
S S2 8 0.1708 0.3292 0.5000 1
]
|
0.73599990495335
|
Ricci_MP
|
TlS
|
14.5278
|
14.8634
|
15.0399
|
15.1823
|
mp-322
|
1
|
1225856470597197.2
|
2409278140025534.5
|
3437149844417197.0
|
4432597752877133.5
|
data_[Tl8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.9736]
_cell_length_b [7.9736]
_cell_length_c [6.9821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlS]
_chemical_formula_sum '[Tl8 S8]'
_cell_volume [443.9072]
_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
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
Tl Tl1 4 0.0000 0.5000 0.2500 1
S S2 8 0.1708 0.3292 0.5000 1
]
|
0.73599990495335
|
Ricci_MP
|
TlS
|
15.0884
|
15.3819
|
15.5362
|
15.6467
|
mp-323
|
0
|
577171958520356.9
|
599347175391498.1
|
577031639829481.9
|
550688902710399.2
|
data_[La2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8822]
_cell_length_b [3.8822]
_cell_length_c [6.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LaF3]
_chemical_formula_sum '[La2 F6]'
_cell_volume [100.5216]
_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
[
La La0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.5000 0.2500 1
F F2 2 0.0000 0.0000 0.5000 1
]
|
4.81769387826142
|
Ricci_MP
|
LaF3
|
14.7613
|
14.7777
|
14.7612
|
14.7409
|
mp-323
|
1
|
389692735689312.8
|
363821860526538.7
|
322334258964922.7
|
260833382990371.3
|
data_[La2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8822]
_cell_length_b [3.8822]
_cell_length_c [6.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LaF3]
_chemical_formula_sum '[La2 F6]'
_cell_volume [100.5216]
_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
[
La La0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.5000 0.2500 1
F F2 2 0.0000 0.0000 0.5000 1
]
|
4.81769387826142
|
Ricci_MP
|
LaF3
|
14.5907
|
14.5609
|
14.5083
|
14.4164
|
mp-328
|
0
|
58731934639845.09
|
73073087773794.64
|
30789180217319.152
|
2027116473838.8315
|
data_[Zr8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.5065]
_cell_length_b [6.5065]
_cell_length_c [5.2626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2Ni]
_chemical_formula_sum '[Zr8 Ni4]'
_cell_volume [222.7884]
_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
[
Zr Zr0 8 0.1631 0.3369 0.5000 1
Ni Ni1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Ni
|
13.7689
|
13.8638
|
13.4884
|
12.3069
|
mp-328
|
1
|
64728926733468.52
|
82438898556360.2
|
34710011325811.863
|
3678592040435.81
|
data_[Zr8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.5065]
_cell_length_b [6.5065]
_cell_length_c [5.2626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2Ni]
_chemical_formula_sum '[Zr8 Ni4]'
_cell_volume [222.7884]
_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
[
Zr Zr0 8 0.1631 0.3369 0.5000 1
Ni Ni1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Ni
|
13.8111
|
13.9161
|
13.5405
|
12.5657
|
mp-331
|
0
|
12113930294316.016
|
32787525759781.26
|
37431911823954.2
|
22225766796878.06
|
data_[Sc1Al1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3778]
_cell_length_b [3.3778]
_cell_length_c [3.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScAl]
_chemical_formula_sum '[Sc1 Al1]'
_cell_volume [38.5386]
_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
Al Al1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScAl
|
13.0833
|
13.5157
|
13.5732
|
13.3469
|
mp-331
|
1
|
12563666838783.04
|
27400737926253.2
|
27920783132883.742
|
11870737436243.242
|
data_[Sc1Al1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3778]
_cell_length_b [3.3778]
_cell_length_c [3.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScAl]
_chemical_formula_sum '[Sc1 Al1]'
_cell_volume [38.5386]
_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
Al Al1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScAl
|
13.0991
|
13.4378
|
13.4459
|
13.0745
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.