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-1922
|
0
|
1792289774932289.2
|
2028396451631856.0
|
1288831509789171.5
|
13968038381588.664
|
data_[Ru4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.0085]
_cell_length_b [6.0085]
_cell_length_c [6.0085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RuSe2]
_chemical_formula_sum '[Ru4 Se8]'
_cell_volume [216.9183]
_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
[
Ru Ru0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1208 0.6208 0.8792 1
]
|
0.31219620702578
|
Ricci_MP
|
RuSe2
|
15.2534
|
15.3072
|
15.1102
|
13.1451
|
mp-1922
|
1
|
158978633592231.12
|
423619402974345.8
|
741118336986110.8
|
1057006900161682.8
|
data_[Ru4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.0085]
_cell_length_b [6.0085]
_cell_length_c [6.0085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RuSe2]
_chemical_formula_sum '[Ru4 Se8]'
_cell_volume [216.9183]
_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
[
Ru Ru0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1208 0.6208 0.8792 1
]
|
0.31219620702578
|
Ricci_MP
|
RuSe2
|
14.2013
|
14.627
|
14.8699
|
15.0241
|
mp-1924
|
0
|
108105797542263.0
|
199728230123174.53
|
252221012000136.38
|
264811828826784.5
|
data_[Tb4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9628]
_cell_length_b [3.8500]
_cell_length_c [5.7278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbSi]
_chemical_formula_sum '[Tb4 Si4]'
_cell_volume [175.5970]
_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
[
Tb Tb0 4 0.1794 0.2500 0.1145 1
Si Si1 4 0.0376 0.2500 0.6285 1
]
|
0.0
|
Ricci_MP
|
TbSi
|
14.0338
|
14.3004
|
14.4018
|
14.4229
|
mp-1924
|
1
|
96745014408864.56
|
179671075368240.66
|
226547818275629.28
|
236385039311022.47
|
data_[Tb4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9628]
_cell_length_b [3.8500]
_cell_length_c [5.7278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbSi]
_chemical_formula_sum '[Tb4 Si4]'
_cell_volume [175.5970]
_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
[
Tb Tb0 4 0.1794 0.2500 0.1145 1
Si Si1 4 0.0376 0.2500 0.6285 1
]
|
0.0
|
Ricci_MP
|
TbSi
|
13.9856
|
14.2545
|
14.3552
|
14.3736
|
mp-1925
|
0
|
119338688177599.69
|
99462182179044.31
|
75366009875782.44
|
6994396328444.892
|
data_[Zr4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2470]
_cell_length_b [5.2470]
_cell_length_c [5.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrS]
_chemical_formula_sum '[Zr4 S4]'
_cell_volume [144.4565]
_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 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrS
|
14.0768
|
13.9977
|
13.8772
|
12.8448
|
mp-1925
|
1
|
112639294265561.2
|
95832820611222.92
|
73150801898825.06
|
6405553256672.046
|
data_[Zr4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2470]
_cell_length_b [5.2470]
_cell_length_c [5.2470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrS]
_chemical_formula_sum '[Zr4 S4]'
_cell_volume [144.4565]
_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 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrS
|
14.0517
|
13.9815
|
13.8642
|
12.8066
|
mp-1926
|
0
|
3569132506500698.0
|
5396195461433180.0
|
6102947705274468.0
|
6313400068262867.0
|
data_[Ho8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2378]
_cell_length_b [7.2378]
_cell_length_c [7.2378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoFe2]
_chemical_formula_sum '[Ho8 Fe16]'
_cell_volume [379.1500]
_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
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HoFe2
|
15.5526
|
15.7321
|
15.7855
|
15.8003
|
mp-1926
|
1
|
3572777533254458.5
|
5404419007302672.0
|
6107345137634021.0
|
6308725265053155.0
|
data_[Ho8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2378]
_cell_length_b [7.2378]
_cell_length_c [7.2378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoFe2]
_chemical_formula_sum '[Ho8 Fe16]'
_cell_volume [379.1500]
_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
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HoFe2
|
15.553
|
15.7327
|
15.7859
|
15.7999
|
mp-1927
|
0
|
17828110341382.22
|
23955167200456.457
|
34478682876496.758
|
64200458272138.79
|
data_[Dy16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.1980]
_cell_length_b [9.1980]
_cell_length_c [9.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Dy4Sb3]
_chemical_formula_sum '[Dy16 Sb12]'
_cell_volume [778.1874]
_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
[
Dy Dy0 16 0.0722 0.5722 0.9278 1
Sb Sb1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
Dy4Sb3
|
13.2511
|
13.3794
|
13.5376
|
13.8075
|
mp-1927
|
1
|
13559316739859.76
|
17556584646688.428
|
25262222322579.77
|
47858079361659.4
|
data_[Dy16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.1980]
_cell_length_b [9.1980]
_cell_length_c [9.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Dy4Sb3]
_chemical_formula_sum '[Dy16 Sb12]'
_cell_volume [778.1874]
_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
[
Dy Dy0 16 0.0722 0.5722 0.9278 1
Sb Sb1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
Dy4Sb3
|
13.1322
|
13.2444
|
13.4025
|
13.68
|
mp-1928
|
0
|
349234746715433.7
|
628477675515727.2
|
684259838916561.9
|
655004687838102.1
|
data_[Pu8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8813]
_cell_length_b [6.8813]
_cell_length_c [6.8813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PuMn2]
_chemical_formula_sum '[Pu8 Mn16]'
_cell_volume [325.8476]
_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
[
Pu Pu0 8 0.0000 0.0000 0.5000 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
PuMn2
|
14.5431
|
14.7983
|
14.8352
|
14.8162
|
mp-1928
|
1
|
347835354711122.5
|
630350788797752.8
|
686193197287121.9
|
655887605653431.6
|
data_[Pu8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8813]
_cell_length_b [6.8813]
_cell_length_c [6.8813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PuMn2]
_chemical_formula_sum '[Pu8 Mn16]'
_cell_volume [325.8476]
_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
[
Pu Pu0 8 0.0000 0.0000 0.5000 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
PuMn2
|
14.5414
|
14.7996
|
14.8364
|
14.8168
|
mp-1932
|
0
|
243596083739248.1
|
438273116136252.2
|
419764273840827.7
|
237524641327358.25
|
data_[Nb6Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1796]
_cell_length_b [5.1796]
_cell_length_c [5.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Os]
_chemical_formula_sum '[Nb6 Os2]'
_cell_volume [138.9598]
_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
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Os Os1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Os
|
14.3867
|
14.6417
|
14.623
|
14.3757
|
mp-1932
|
1
|
234667053998794.97
|
399059838029355.4
|
381042047250641.3
|
211382094234859.25
|
data_[Nb6Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1796]
_cell_length_b [5.1796]
_cell_length_c [5.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Os]
_chemical_formula_sum '[Nb6 Os2]'
_cell_volume [138.9598]
_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
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Os Os1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Os
|
14.3705
|
14.601
|
14.581
|
14.3251
|
mp-1933
|
0
|
1451690067225646.0
|
1961030146485783.2
|
975009752755956.6
|
42283756729399.15
|
data_[Cu3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8147]
_cell_length_b [3.8147]
_cell_length_c [3.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cu3N]
_chemical_formula_sum '[Cu3 N1]'
_cell_volume [55.5115]
_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
[
Cu Cu0 3 0.0000 0.0000 0.5000 1
N N1 1 0.0000 0.0000 0.0000 1
]
|
0.19000348780245
|
Ricci_MP
|
Cu3N
|
15.1619
|
15.2925
|
14.989
|
13.6262
|
mp-1933
|
1
|
1252278137403869.5
|
2630797378480817.0
|
3745863758277607.0
|
4525700375201619.0
|
data_[Cu3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8147]
_cell_length_b [3.8147]
_cell_length_c [3.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cu3N]
_chemical_formula_sum '[Cu3 N1]'
_cell_volume [55.5115]
_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
[
Cu Cu0 3 0.0000 0.0000 0.5000 1
N N1 1 0.0000 0.0000 0.0000 1
]
|
0.19000348780245
|
Ricci_MP
|
Cu3N
|
15.0977
|
15.4201
|
15.5736
|
15.6557
|
mp-1934
|
0
|
5647990526219.16
|
23769320542141.45
|
45909211343287.65
|
83736786504009.67
|
data_[Li8Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.1746]
_cell_length_b [6.1746]
_cell_length_c [6.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiZn]
_chemical_formula_sum '[Li8 Zn8]'
_cell_volume [235.4083]
_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
[
Li Li0 8 0.0000 0.0000 0.5000 1
Zn Zn1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LiZn
|
12.7519
|
13.376
|
13.6619
|
13.9229
|
mp-1934
|
1
|
11980660252724.13
|
25089487428013.37
|
43395757019040.08
|
77805976419020.73
|
data_[Li8Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.1746]
_cell_length_b [6.1746]
_cell_length_c [6.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiZn]
_chemical_formula_sum '[Li8 Zn8]'
_cell_volume [235.4083]
_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
[
Li Li0 8 0.0000 0.0000 0.5000 1
Zn Zn1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LiZn
|
13.0785
|
13.3995
|
13.6374
|
13.891
|
mp-1935
|
0
|
187793473821718.0
|
327878484965943.6
|
400172837955742.3
|
438772682552917.25
|
data_[Ba4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6660]
_cell_length_b [6.6660]
_cell_length_c [10.5883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaMg2]
_chemical_formula_sum '[Ba4 Mg8]'
_cell_volume [407.4671]
_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 0.3333 0.6667 0.4431 1
Mg Mg1 6 0.1614 0.3227 0.7500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaMg2
|
14.2737
|
14.5157
|
14.6022
|
14.6422
|
mp-1935
|
1
|
107859960249695.44
|
229625145976601.88
|
311340949859080.25
|
374718450432256.8
|
data_[Ba4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6660]
_cell_length_b [6.6660]
_cell_length_c [10.5883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaMg2]
_chemical_formula_sum '[Ba4 Mg8]'
_cell_volume [407.4671]
_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 0.3333 0.6667 0.4431 1
Mg Mg1 6 0.1614 0.3227 0.7500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaMg2
|
14.0329
|
14.361
|
14.4932
|
14.5737
|
mp-1936
|
0
|
2046820187994018.0
|
959697144631012.0
|
328225438601298.8
|
67800561282513.664
|
data_[Ta4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [3.4696]
_cell_length_b [3.4696]
_cell_length_c [11.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TaAs]
_chemical_formula_sum '[Ta4 As4]'
_cell_volume [141.2672]
_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 0.4999 1
As As1 4 0.0000 0.0000 0.9178 1
]
|
0.0
|
Ricci_MP
|
TaAs
|
15.3111
|
14.9821
|
14.5162
|
13.8312
|
mp-1936
|
1
|
2620422118293773.0
|
1468556932814485.5
|
683579833741781.4
|
385955395550016.3
|
data_[Ta4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [3.4696]
_cell_length_b [3.4696]
_cell_length_c [11.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TaAs]
_chemical_formula_sum '[Ta4 As4]'
_cell_volume [141.2672]
_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 0.4999 1
As As1 4 0.0000 0.0000 0.9178 1
]
|
0.0
|
Ricci_MP
|
TaAs
|
15.4184
|
15.1669
|
14.8348
|
14.5865
|
mp-1937
|
0
|
7306504443290.739
|
30446777385302.08
|
38206824195060.29
|
33976697693618.344
|
data_[Yb4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2550]
_cell_length_b [4.2756]
_cell_length_c [5.5968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YbCu]
_chemical_formula_sum '[Yb4 Cu4]'
_cell_volume [173.6071]
_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 0.1806 0.2500 0.1315 1
Cu Cu1 4 0.0330 0.2500 0.6149 1
]
|
0.0
|
Ricci_MP
|
YbCu
|
12.8637
|
13.4835
|
13.5821
|
13.5312
|
mp-1937
|
1
|
6848848651159.185
|
28714103573701.99
|
37491738173024.01
|
32979551175444.832
|
data_[Yb4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2550]
_cell_length_b [4.2756]
_cell_length_c [5.5968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YbCu]
_chemical_formula_sum '[Yb4 Cu4]'
_cell_volume [173.6071]
_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 0.1806 0.2500 0.1315 1
Cu Cu1 4 0.0330 0.2500 0.6149 1
]
|
0.0
|
Ricci_MP
|
YbCu
|
12.8356
|
13.4581
|
13.5739
|
13.5182
|
mp-1938
|
0
|
622849287430043.5
|
814455290577827.6
|
848126284427383.5
|
842856875511650.6
|
data_[Al8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.0899]
_cell_length_b [4.8469]
_cell_length_c [4.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al8 O12]'
_cell_volume [171.3208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1096 0.2478 0.5305 1
O O1 8 0.1540 0.3930 0.8980 1
O O2 4 0.0000 0.0494 0.2500 1
]
|
5.31319957266009
|
Ricci_MP
|
Al2O3
|
14.7944
|
14.9109
|
14.9285
|
14.9258
|
mp-1938
|
1
|
178311886361454.78
|
469831325801737.25
|
832410119468088.1
|
1426824588468565.8
|
data_[Al8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.0899]
_cell_length_b [4.8469]
_cell_length_c [4.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al8 O12]'
_cell_volume [171.3208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1096 0.2478 0.5305 1
O O1 8 0.1540 0.3930 0.8980 1
O O2 4 0.0000 0.0494 0.2500 1
]
|
5.31319957266009
|
Ricci_MP
|
Al2O3
|
14.2512
|
14.6719
|
14.9203
|
15.1544
|
mp-1939
|
0
|
335364299915768.9
|
459394569544600.3
|
423806943271888.25
|
444431237087591.25
|
data_[Er8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1138]
_cell_length_b [7.1138]
_cell_length_c [7.1138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErNi2]
_chemical_formula_sum '[Er8 Ni16]'
_cell_volume [360.0084]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ErNi2
|
14.5255
|
14.6622
|
14.6272
|
14.6478
|
mp-1939
|
1
|
366204181862896.25
|
521027231548130.3
|
484860182463209.8
|
488887255754788.94
|
data_[Er8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1138]
_cell_length_b [7.1138]
_cell_length_c [7.1138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErNi2]
_chemical_formula_sum '[Er8 Ni16]'
_cell_volume [360.0084]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ErNi2
|
14.5637
|
14.7169
|
14.6856
|
14.6892
|
mp-1940
|
0
|
496903557955904.94
|
1120947890266971.4
|
1944291308099838.5
|
3785556134633093.0
|
data_[Th2N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9135]
_cell_length_b [3.9135]
_cell_length_c [6.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Th2N3]
_chemical_formula_sum '[Th2 N3]'
_cell_volume [81.6123]
_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 2 0.3333 0.6667 0.2487 1
N N1 2 0.3333 0.6667 0.6417 1
N N2 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Th2N3
|
14.6963
|
15.0496
|
15.2888
|
15.5781
|
mp-1940
|
1
|
501419450205541.06
|
1147059020795347.2
|
1997581944763433.5
|
3869672539496800.0
|
data_[Th2N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9135]
_cell_length_b [3.9135]
_cell_length_c [6.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Th2N3]
_chemical_formula_sum '[Th2 N3]'
_cell_volume [81.6123]
_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 2 0.3333 0.6667 0.2487 1
N N1 2 0.3333 0.6667 0.6417 1
N N2 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Th2N3
|
14.7002
|
15.0596
|
15.3005
|
15.5877
|
mp-1943
|
0
|
1281068786456843.8
|
1910385636199885.5
|
2301536706573216.0
|
2661893300263213.0
|
data_[Ga4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8176]
_cell_length_b [3.8176]
_cell_length_c [17.7505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GaSe]
_chemical_formula_sum '[Ga4 Se4]'
_cell_volume [224.0378]
_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
[
Ga Ga0 4 0.3333 0.6667 0.1804 1
Se Se1 4 0.3333 0.6667 0.6143 1
]
|
1.23479817679908
|
Ricci_MP
|
GaSe
|
15.1076
|
15.2811
|
15.362
|
15.4252
|
mp-1943
|
1
|
161074649894777.34
|
521169807541635.0
|
1159864955689798.2
|
2588163162364104.0
|
data_[Ga4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8176]
_cell_length_b [3.8176]
_cell_length_c [17.7505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GaSe]
_chemical_formula_sum '[Ga4 Se4]'
_cell_volume [224.0378]
_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
[
Ga Ga0 4 0.3333 0.6667 0.1804 1
Se Se1 4 0.3333 0.6667 0.6143 1
]
|
1.23479817679908
|
Ricci_MP
|
GaSe
|
14.207
|
14.717
|
15.0644
|
15.413
|
mp-1948
|
0
|
6033334895771083.0
|
1.2442820305769512e+16
|
1.8452749342735e+16
|
2.696947295407556e+16
|
data_[La1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8428]
_cell_length_b [3.8428]
_cell_length_c [3.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaAg]
_chemical_formula_sum '[La1 Ag1]'
_cell_volume [56.7491]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaAg
|
15.7806
|
16.0949
|
16.2661
|
16.4309
|
mp-1948
|
1
|
6003704893548906.0
|
1.2444546577616774e+16
|
1.845727726685733e+16
|
2.6968856619052084e+16
|
data_[La1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8428]
_cell_length_b [3.8428]
_cell_length_c [3.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaAg]
_chemical_formula_sum '[La1 Ag1]'
_cell_volume [56.7491]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaAg
|
15.7784
|
16.095
|
16.2662
|
16.4309
|
mp-1949
|
0
|
90694221330402.2
|
154832854241108.53
|
218796642986990.38
|
327463653415374.56
|
data_[Ti4Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7383]
_cell_length_b [4.7383]
_cell_length_c [7.8080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiMn2]
_chemical_formula_sum '[Ti4 Mn8]'
_cell_volume [151.8182]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.3333 0.6667 0.4371 1
Mn Mn1 6 0.1722 0.3443 0.7500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiMn2
|
13.9576
|
14.1899
|
14.34
|
14.5152
|
mp-1949
|
1
|
95220528459993.84
|
156940989709852.47
|
219651751010604.0
|
328094668844888.06
|
data_[Ti4Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7383]
_cell_length_b [4.7383]
_cell_length_c [7.8080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiMn2]
_chemical_formula_sum '[Ti4 Mn8]'
_cell_volume [151.8182]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.3333 0.6667 0.4371 1
Mn Mn1 6 0.1722 0.3443 0.7500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiMn2
|
13.9787
|
14.1957
|
14.3417
|
14.516
|
mp-1950
|
0
|
440568672254705.44
|
983098383176403.2
|
1535265569921997.2
|
2268719877333079.0
|
data_[Sr4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1401]
_cell_length_b [6.1401]
_cell_length_c [7.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrS2]
_chemical_formula_sum '[Sr4 S8]'
_cell_volume [292.1362]
_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
[
Sr Sr0 4 0.0000 0.0000 0.2500 1
S S1 8 0.1221 0.6221 0.5000 1
]
|
1.28790119240187
|
Ricci_MP
|
SrS2
|
14.644
|
14.9926
|
15.1862
|
15.3558
|
mp-1950
|
1
|
2026054180451128.0
|
3597221834581294.0
|
4740874614036647.0
|
5766124733897947.0
|
data_[Sr4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1401]
_cell_length_b [6.1401]
_cell_length_c [7.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrS2]
_chemical_formula_sum '[Sr4 S8]'
_cell_volume [292.1362]
_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
[
Sr Sr0 4 0.0000 0.0000 0.2500 1
S S1 8 0.1221 0.6221 0.5000 1
]
|
1.28790119240187
|
Ricci_MP
|
SrS2
|
15.3067
|
15.556
|
15.6759
|
15.7609
|
mp-1955
|
0
|
86453672153534.48
|
339987646528187.5
|
695283414345137.8
|
1462643749781887.0
|
data_[Er1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4341]
_cell_length_b [3.4341]
_cell_length_c [3.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErCu]
_chemical_formula_sum '[Er1 Cu1]'
_cell_volume [40.4988]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ErCu
|
13.9368
|
14.5315
|
14.8422
|
15.1651
|
mp-1955
|
1
|
79029850104489.28
|
345374659553011.75
|
706638506937991.5
|
1483288153297936.2
|
data_[Er1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4341]
_cell_length_b [3.4341]
_cell_length_c [3.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErCu]
_chemical_formula_sum '[Er1 Cu1]'
_cell_volume [40.4988]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ErCu
|
13.8978
|
14.5383
|
14.8492
|
15.1712
|
mp-1956
|
0
|
206191704800589.2
|
317942538279949.6
|
389381658443766.5
|
478391629087550.3
|
data_[Tm4Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.2468]
_cell_length_b [6.8711]
_cell_length_c [8.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TmGa2]
_chemical_formula_sum '[Tm4 Ga8]'
_cell_volume [237.9272]
_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
[
Tm Tm0 4 0.0000 0.2500 0.4437 1
Ga Ga1 8 0.0000 0.0501 0.8389 1
]
|
0.0
|
Ricci_MP
|
TmGa2
|
14.3143
|
14.5023
|
14.5904
|
14.6798
|
mp-1956
|
1
|
211949966789464.16
|
329125091022188.2
|
411661598051551.1
|
504947789006920.5
|
data_[Tm4Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.2468]
_cell_length_b [6.8711]
_cell_length_c [8.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TmGa2]
_chemical_formula_sum '[Tm4 Ga8]'
_cell_volume [237.9272]
_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
[
Tm Tm0 4 0.0000 0.2500 0.4437 1
Ga Ga1 8 0.0000 0.0501 0.8389 1
]
|
0.0
|
Ricci_MP
|
TmGa2
|
14.3262
|
14.5174
|
14.6145
|
14.7032
|
mp-1959
|
0
|
318026669951166.2
|
664441851299360.2
|
1016635487294561.6
|
1355542451583936.2
|
data_[Pu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3848]
_cell_length_b [5.3848]
_cell_length_c [5.3848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuO2]
_chemical_formula_sum '[Pu4 O8]'
_cell_volume [156.1351]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
PuO2
|
14.5025
|
14.8225
|
15.0072
|
15.1321
|
mp-1959
|
1
|
319745852189103.25
|
663784401171425.1
|
1010962773610349.6
|
1341604046602285.0
|
data_[Pu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3848]
_cell_length_b [5.3848]
_cell_length_c [5.3848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuO2]
_chemical_formula_sum '[Pu4 O8]'
_cell_volume [156.1351]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
PuO2
|
14.5048
|
14.822
|
15.0047
|
15.1276
|
mp-1960
|
0
|
1586548932558465.2
|
2096152841665003.2
|
2445210812867214.0
|
2808011034105876.5
|
data_[Li8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6588]
_cell_length_b [4.6588]
_cell_length_c [4.6588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2O]
_chemical_formula_sum '[Li8 O4]'
_cell_volume [101.1193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
4.916797953413443
|
Ricci_MP
|
Li2O
|
15.2005
|
15.3214
|
15.3883
|
15.4484
|
mp-1960
|
1
|
996712390518544.0
|
2015665414734362.5
|
2970166281582395.5
|
4194707588143840.0
|
data_[Li8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6588]
_cell_length_b [4.6588]
_cell_length_c [4.6588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2O]
_chemical_formula_sum '[Li8 O4]'
_cell_volume [101.1193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
4.916797953413443
|
Ricci_MP
|
Li2O
|
14.9986
|
15.3044
|
15.4728
|
15.6227
|
mp-1963
|
0
|
59190712445628.6
|
150983111351932.97
|
297692624032150.3
|
615387381556071.6
|
data_[Nb1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8798]
_cell_length_b [2.8798]
_cell_length_c [3.8773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NbRh]
_chemical_formula_sum '[Nb1 Rh1]'
_cell_volume [32.1560]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbRh
|
13.7723
|
14.1789
|
14.4738
|
14.7891
|
mp-1963
|
1
|
59571554986080.65
|
150766741498979.47
|
299049661212631.94
|
620690710692486.5
|
data_[Nb1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8798]
_cell_length_b [2.8798]
_cell_length_c [3.8773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NbRh]
_chemical_formula_sum '[Nb1 Rh1]'
_cell_volume [32.1560]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbRh
|
13.775
|
14.1783
|
14.4757
|
14.7929
|
mp-1966
|
0
|
1276489558419488.8
|
1415537566047412.8
|
1117403656804247.4
|
622482002583301.5
|
data_[Cu48As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.6470]
_cell_length_b [9.6470]
_cell_length_c [9.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Cu3As]
_chemical_formula_sum '[Cu48 As16]'
_cell_volume [897.8066]
_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
[
Cu Cu0 48 0.0293 0.3814 0.1865 1
As As1 16 0.0314 0.4686 0.5314 1
]
|
0.0
|
Ricci_MP
|
Cu3As
|
15.106
|
15.1509
|
15.0482
|
14.7941
|
mp-1966
|
1
|
1092360945734542.6
|
1156241666137941.5
|
865602150351697.4
|
466394687939028.3
|
data_[Cu48As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.6470]
_cell_length_b [9.6470]
_cell_length_c [9.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Cu3As]
_chemical_formula_sum '[Cu48 As16]'
_cell_volume [897.8066]
_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
[
Cu Cu0 48 0.0293 0.3814 0.1865 1
As As1 16 0.0314 0.4686 0.5314 1
]
|
0.0
|
Ricci_MP
|
Cu3As
|
15.0384
|
15.063
|
14.9373
|
14.6688
|
mp-1968
|
0
|
1618680918569337.8
|
1783833072658614.8
|
1802067631994444.8
|
1738383298912648.8
|
data_[La2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9383]
_cell_length_b [3.9383]
_cell_length_c [6.1803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La2O3]
_chemical_formula_sum '[La2 O3]'
_cell_volume [83.0169]
_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
[
La La0 2 0.3333 0.6667 0.2471 1
O O1 2 0.3333 0.6667 0.6454 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
3.84439710035694
|
Ricci_MP
|
La2O3
|
15.2092
|
15.2514
|
15.2558
|
15.2401
|
mp-1968
|
1
|
1499144483846299.2
|
1883409841939820.8
|
2032809119631195.2
|
2054000667721495.2
|
data_[La2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9383]
_cell_length_b [3.9383]
_cell_length_c [6.1803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La2O3]
_chemical_formula_sum '[La2 O3]'
_cell_volume [83.0169]
_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
[
La La0 2 0.3333 0.6667 0.2471 1
O O1 2 0.3333 0.6667 0.6454 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
3.84439710035694
|
Ricci_MP
|
La2O3
|
15.1758
|
15.2749
|
15.3081
|
15.3126
|
mp-1969
|
0
|
130918553199575.72
|
118045100310885.69
|
70443155153708.22
|
81532512000704.56
|
data_[Nb4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3546]
_cell_length_b [3.6754]
_cell_length_c [8.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbSb2]
_chemical_formula_sum '[Nb4 Sb8]'
_cell_volume [277.7116]
_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
[
Nb Nb0 4 0.1517 0.0000 0.1904 1
Sb Sb1 4 0.0950 0.5000 0.8885 1
Sb Sb2 4 0.1490 0.0000 0.5359 1
]
|
0.0
|
Ricci_MP
|
NbSb2
|
14.117
|
14.072
|
13.8478
|
13.9113
|
mp-1969
|
1
|
18499611494976.105
|
6362983552133.677
|
32145532207804.355
|
70834115028107.89
|
data_[Nb4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3546]
_cell_length_b [3.6754]
_cell_length_c [8.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbSb2]
_chemical_formula_sum '[Nb4 Sb8]'
_cell_volume [277.7116]
_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
[
Nb Nb0 4 0.1517 0.0000 0.1904 1
Sb Sb1 4 0.0950 0.5000 0.8885 1
Sb Sb2 4 0.1490 0.0000 0.5359 1
]
|
0.0
|
Ricci_MP
|
NbSb2
|
13.2672
|
12.8037
|
13.5071
|
13.8502
|
mp-1971
|
0
|
175442810123784.84
|
360249526863255.94
|
701970622848916.6
|
1473476041695585.5
|
data_[Ho1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4482]
_cell_length_b [3.4482]
_cell_length_c [3.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoCu]
_chemical_formula_sum '[Ho1 Cu1]'
_cell_volume [40.9998]
_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
[
Ho Ho0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HoCu
|
14.2441
|
14.5566
|
14.8463
|
15.1683
|
mp-1971
|
1
|
124431937696552.8
|
359895961306153.8
|
713935936362242.8
|
1495837775655634.5
|
data_[Ho1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4482]
_cell_length_b [3.4482]
_cell_length_c [3.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoCu]
_chemical_formula_sum '[Ho1 Cu1]'
_cell_volume [40.9998]
_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
[
Ho Ho0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HoCu
|
14.0949
|
14.5562
|
14.8537
|
15.1749
|
mp-1973
|
0
|
360450846879164.5
|
523247904625792.5
|
558471638241629.0
|
488714627565663.5
|
data_[Nb2Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8299]
_cell_length_b [3.8299]
_cell_length_c [8.8154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbGa3]
_chemical_formula_sum '[Nb2 Ga6]'
_cell_volume [129.3022]
_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
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.5000 0.2500 1
Ga Ga2 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbGa3
|
14.5568
|
14.7187
|
14.747
|
14.6891
|
mp-1973
|
1
|
389279974295778.2
|
569716147635852.6
|
596042003850305.9
|
536227027215691.4
|
data_[Nb2Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8299]
_cell_length_b [3.8299]
_cell_length_c [8.8154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbGa3]
_chemical_formula_sum '[Nb2 Ga6]'
_cell_volume [129.3022]
_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
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.5000 0.2500 1
Ga Ga2 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbGa3
|
14.5903
|
14.7557
|
14.7753
|
14.7293
|
mp-1974
|
0
|
931466846628312.0
|
1152646374437800.2
|
1263554136650599.5
|
1259976054857814.2
|
data_[Ce4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1738]
_cell_length_b [7.1738]
_cell_length_c [4.0746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CeB4]
_chemical_formula_sum '[Ce4 B16]'
_cell_volume [209.6929]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.1869 0.6869 0.0000 1
B B1 8 0.0386 0.1761 0.5000 1
B B2 4 0.0000 0.0000 0.2019 1
B B3 4 0.0880 0.4120 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeB4
|
14.9692
|
15.0617
|
15.1016
|
15.1004
|
mp-1974
|
1
|
957440913353466.0
|
1201108544459660.5
|
1320331560280496.8
|
1313745619686878.5
|
data_[Ce4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1738]
_cell_length_b [7.1738]
_cell_length_c [4.0746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CeB4]
_chemical_formula_sum '[Ce4 B16]'
_cell_volume [209.6929]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.1869 0.6869 0.0000 1
B B1 8 0.0386 0.1761 0.5000 1
B B2 4 0.0000 0.0000 0.2019 1
B B3 4 0.0880 0.4120 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeB4
|
14.9811
|
15.0796
|
15.1207
|
15.1185
|
mp-1975
|
0
|
1129850706859136.0
|
2101176911540360.8
|
2383074971958641.0
|
1253037912563988.2
|
data_[Tm4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8124]
_cell_length_b [4.8124]
_cell_length_c [4.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TmN]
_chemical_formula_sum '[Tm4 N4]'
_cell_volume [111.4488]
_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
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
0.16869697424007
|
Ricci_MP
|
TmN
|
15.053
|
15.3225
|
15.3771
|
15.098
|
mp-1975
|
1
|
750945925467837.4
|
1816850153011376.0
|
2810471287414097.0
|
3431477960803826.0
|
data_[Tm4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8124]
_cell_length_b [4.8124]
_cell_length_c [4.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TmN]
_chemical_formula_sum '[Tm4 N4]'
_cell_volume [111.4488]
_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
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
0.16869697424007
|
Ricci_MP
|
TmN
|
14.8756
|
15.2593
|
15.4488
|
15.5355
|
mp-1976
|
0
|
7781760457880.671
|
4589533657669.013
|
48299088895019.98
|
265826208062060.16
|
data_[Ca2Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3863]
_cell_length_b [4.3863]
_cell_length_c [10.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaGa4]
_chemical_formula_sum '[Ca2 Ga8]'
_cell_volume [207.6835]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.3852 1
Ga Ga2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaGa4
|
12.8911
|
12.6618
|
13.6839
|
14.4246
|
mp-1976
|
1
|
2108804298675.124
|
36240379214623.66
|
176186162073251.0
|
532427602597458.3
|
data_[Ca2Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3863]
_cell_length_b [4.3863]
_cell_length_c [10.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaGa4]
_chemical_formula_sum '[Ca2 Ga8]'
_cell_volume [207.6835]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.3852 1
Ga Ga2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaGa4
|
12.324
|
13.5592
|
14.246
|
14.7263
|
mp-1980
|
0
|
433756693909297.94
|
660760715537302.5
|
639472647027568.4
|
443238206578775.25
|
data_[Yb8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9862]
_cell_length_b [6.9862]
_cell_length_c [6.9862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbNi2]
_chemical_formula_sum '[Yb8 Ni16]'
_cell_volume [340.9754]
_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
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbNi2
|
14.6372
|
14.82
|
14.8058
|
14.6466
|
mp-1980
|
1
|
431507412875676.5
|
650367408448361.6
|
628756772859305.5
|
435550915118129.94
|
data_[Yb8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9862]
_cell_length_b [6.9862]
_cell_length_c [6.9862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbNi2]
_chemical_formula_sum '[Yb8 Ni16]'
_cell_volume [340.9754]
_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
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbNi2
|
14.635
|
14.8132
|
14.7985
|
14.639
|
mp-1981
|
0
|
274382855887478.88
|
748756077406795.4
|
893339191046172.6
|
250118979143819.72
|
data_[Ba8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8410]
_cell_length_b [5.6865]
_cell_length_c [10.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Sn]
_chemical_formula_sum '[Ba8 Sn4]'
_cell_volume [540.4516]
_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 0.0218 0.2500 0.6779 1
Ba Ba1 4 0.1528 0.2500 0.0786 1
Sn Sn2 4 0.2476 0.2500 0.3955 1
]
|
0.01530640342125
|
Ricci_MP
|
Ba2Sn
|
14.4384
|
14.8743
|
14.951
|
14.3981
|
mp-1981
|
1
|
151242084498734.84
|
447020207203503.1
|
753263384090762.6
|
719197467867052.9
|
data_[Ba8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8410]
_cell_length_b [5.6865]
_cell_length_c [10.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Sn]
_chemical_formula_sum '[Ba8 Sn4]'
_cell_volume [540.4516]
_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 0.0218 0.2500 0.6779 1
Ba Ba1 4 0.1528 0.2500 0.0786 1
Sn Sn2 4 0.2476 0.2500 0.3955 1
]
|
0.01530640342125
|
Ricci_MP
|
Ba2Sn
|
14.1797
|
14.6503
|
14.8769
|
14.8568
|
mp-1982
|
0
|
74628994349928.39
|
47081244638208.66
|
27412338340359.34
|
10434025179129.89
|
data_[Al84Pt32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.0482]
_cell_length_b [13.0482]
_cell_length_c [10.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Al21Pt8]
_chemical_formula_sum '[Al84 Pt32]'
_cell_volume [1832.8463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.0097 0.2183 0.4795 1
Al Al1 16 0.0531 0.4103 0.3497 1
Al Al2 16 0.0699 0.4077 0.9774 1
Al Al3 16 0.0886 0.2481 0.1982 1
Al Al4 16 0.2093 0.7813 0.4745 1
Al Al5 4 0.0000 0.0000 0.5000 1
Pt Pt6 16 0.0929 0.3695 0.5954 1
Pt Pt7 16 0.0984 0.2148 0.9583 1
]
|
0.0
|
Ricci_MP
|
Al21Pt8
|
13.8729
|
13.6728
|
13.4379
|
13.0185
|
mp-1982
|
1
|
106399938284051.92
|
60013223024906.88
|
29576122378455.816
|
10515157632358.488
|
data_[Al84Pt32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.0482]
_cell_length_b [13.0482]
_cell_length_c [10.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Al21Pt8]
_chemical_formula_sum '[Al84 Pt32]'
_cell_volume [1832.8463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.0097 0.2183 0.4795 1
Al Al1 16 0.0531 0.4103 0.3497 1
Al Al2 16 0.0699 0.4077 0.9774 1
Al Al3 16 0.0886 0.2481 0.1982 1
Al Al4 16 0.2093 0.7813 0.4745 1
Al Al5 4 0.0000 0.0000 0.5000 1
Pt Pt6 16 0.0929 0.3695 0.5954 1
Pt Pt7 16 0.0984 0.2148 0.9583 1
]
|
0.0
|
Ricci_MP
|
Al21Pt8
|
14.0269
|
13.7782
|
13.4709
|
13.0218
|
mp-1984
|
0
|
41951244485451.01
|
137591135419631.95
|
274100014362103.5
|
491562628341890.8
|
data_[Ta2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3421]
_cell_length_b [3.3421]
_cell_length_c [13.7602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TaS2]
_chemical_formula_sum '[Ta2 S4]'
_cell_volume [133.1067]
_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
[
Ta Ta0 2 0.0000 0.0000 0.2500 1
S S1 4 0.3333 0.6667 0.1364 1
]
|
0.0
|
Ricci_MP
|
TaS2
|
13.6227
|
14.1386
|
14.4379
|
14.6916
|
mp-1984
|
1
|
35917231194012.71
|
119565822624973.7
|
241060059795308.4
|
435094602856947.5
|
data_[Ta2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3421]
_cell_length_b [3.3421]
_cell_length_c [13.7602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TaS2]
_chemical_formula_sum '[Ta2 S4]'
_cell_volume [133.1067]
_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
[
Ta Ta0 2 0.0000 0.0000 0.2500 1
S S1 4 0.3333 0.6667 0.1364 1
]
|
0.0
|
Ricci_MP
|
TaS2
|
13.5553
|
14.0776
|
14.3821
|
14.6386
|
mp-1986
|
0
|
1406057298606564.2
|
2065692259601703.2
|
2565638904589363.0
|
3070110939511808.5
|
data_[Zn4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.6305]
_cell_length_b [4.6305]
_cell_length_c [4.6305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn4 O4]'
_cell_volume [99.2819]
_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
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.2500 1
]
|
0.6311000201730501
|
Ricci_MP
|
ZnO
|
15.148
|
15.3151
|
15.4092
|
15.4872
|
mp-1986
|
1
|
82035241544796.44
|
220116208694346.4
|
419644711067479.3
|
813387179128192.6
|
data_[Zn4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.6305]
_cell_length_b [4.6305]
_cell_length_c [4.6305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn4 O4]'
_cell_volume [99.2819]
_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
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
O O1 4 0.2500 0.2500 0.2500 1
]
|
0.6311000201730501
|
Ricci_MP
|
ZnO
|
13.914
|
14.3427
|
14.6229
|
14.9103
|
mp-1989
|
0
|
9815233005565.854
|
161706178663097.16
|
621716989165178.0
|
1714789609948672.2
|
data_[Ta20Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.5613]
_cell_length_b [6.5613]
_cell_length_c [11.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta5Si3]
_chemical_formula_sum '[Ta20 Si12]'
_cell_volume [513.7129]
_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 16 0.1649 0.3351 0.6501 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.1300 0.6300 0.5000 1
Si Si3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ta5Si3
|
12.9919
|
14.2087
|
14.7936
|
15.2342
|
mp-1989
|
1
|
12257157334957.67
|
185916493640529.25
|
662200422867517.1
|
1736792377326128.0
|
data_[Ta20Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.5613]
_cell_length_b [6.5613]
_cell_length_c [11.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta5Si3]
_chemical_formula_sum '[Ta20 Si12]'
_cell_volume [513.7129]
_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 16 0.1649 0.3351 0.6501 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.1300 0.6300 0.5000 1
Si Si3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ta5Si3
|
13.0884
|
14.2693
|
14.821
|
15.2397
|
mp-1990
|
0
|
1446353964323994.2
|
1945500641709442.5
|
2150032337087055.2
|
2217980426009183.2
|
data_[Mg48As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [12.4757]
_cell_length_b [12.4757]
_cell_length_c [12.4757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Mg3As2]
_chemical_formula_sum '[Mg48 As32]'
_cell_volume [1941.7799]
_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
[
Mg Mg0 48 0.1052 0.1359 0.6291 1
As As1 24 0.0000 0.2500 0.2718 1
As As2 8 0.0000 0.0000 0.0000 1
]
|
1.4310058601216102
|
Ricci_MP
|
Mg3As2
|
15.1603
|
15.289
|
15.3324
|
15.346
|
mp-1990
|
1
|
466279902189563.8
|
1188135989487696.2
|
2060970655944861.5
|
3357333224710096.5
|
data_[Mg48As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [12.4757]
_cell_length_b [12.4757]
_cell_length_c [12.4757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Mg3As2]
_chemical_formula_sum '[Mg48 As32]'
_cell_volume [1941.7799]
_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
[
Mg Mg0 48 0.1052 0.1359 0.6291 1
As As1 24 0.0000 0.2500 0.2718 1
As As2 8 0.0000 0.0000 0.0000 1
]
|
1.4310058601216102
|
Ricci_MP
|
Mg3As2
|
14.6686
|
15.0749
|
15.3141
|
15.526
|
mp-1992
|
0
|
2237993021942.908
|
7751375392225.63
|
9076613468542.096
|
19895779429430.832
|
data_[Pu20Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.8229]
_cell_length_b [10.8229]
_cell_length_c [5.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Pu5Ru3]
_chemical_formula_sum '[Pu20 Ru12]'
_cell_volume [664.0473]
_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 16 0.0880 0.2181 0.0000 1
Pu Pu1 4 0.0000 0.5000 0.2500 1
Ru Ru2 8 0.1472 0.3528 0.5000 1
Ru Ru3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Pu5Ru3
|
12.3499
|
12.8894
|
12.9579
|
13.2988
|
mp-1992
|
1
|
2240278141560.2227
|
7902857866616.216
|
9180898482070.31
|
19801297633989.76
|
data_[Pu20Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.8229]
_cell_length_b [10.8229]
_cell_length_c [5.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Pu5Ru3]
_chemical_formula_sum '[Pu20 Ru12]'
_cell_volume [664.0473]
_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 16 0.0880 0.2181 0.0000 1
Pu Pu1 4 0.0000 0.5000 0.2500 1
Ru Ru2 8 0.1472 0.3528 0.5000 1
Ru Ru3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Pu5Ru3
|
12.3503
|
12.8978
|
12.9629
|
13.2967
|
mp-1994
|
0
|
704336424891455.8
|
2202579885998638.5
|
4169204628027360.0
|
7356148069553510.0
|
data_[Hf1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1487]
_cell_length_b [3.1487]
_cell_length_c [3.4799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [HfB2]
_chemical_formula_sum '[Hf1 B2]'
_cell_volume [29.8779]
_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
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
HfB2
|
14.8478
|
15.3429
|
15.6201
|
15.8667
|
mp-1994
|
1
|
701664086431915.1
|
2059105933929834.8
|
3937895526172124.0
|
7181765247085404.0
|
data_[Hf1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1487]
_cell_length_b [3.1487]
_cell_length_c [3.4799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [HfB2]
_chemical_formula_sum '[Hf1 B2]'
_cell_volume [29.8779]
_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
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
HfB2
|
14.8461
|
15.3137
|
15.5953
|
15.8562
|
mp-1996
|
0
|
13204639633260.615
|
26879862265360.246
|
23903107461375.64
|
6082873377538.575
|
data_[Nd1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1338]
_cell_length_b [4.1338]
_cell_length_c [4.1338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NdIr3]
_chemical_formula_sum '[Nd1 Ir3]'
_cell_volume [70.6391]
_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
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Ir Ir1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdIr3
|
13.1207
|
13.4294
|
13.3785
|
12.7841
|
mp-1996
|
1
|
16091808636592.26
|
30416169611179.73
|
26979153556975.656
|
7734074366157.914
|
data_[Nd1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1338]
_cell_length_b [4.1338]
_cell_length_c [4.1338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NdIr3]
_chemical_formula_sum '[Nd1 Ir3]'
_cell_volume [70.6391]
_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
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Ir Ir1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdIr3
|
13.2066
|
13.4831
|
13.431
|
12.8884
|
mp-1999
|
0
|
936123009235183.6
|
858447876352061.6
|
777814932532021.6
|
681647963829145.9
|
data_[Sb32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.4911]
_cell_length_b [11.4911]
_cell_length_c [11.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sb2O3]
_chemical_formula_sum '[Sb32 O48]'
_cell_volume [1517.3530]
_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
[
Sb Sb0 32 0.1125 0.1125 0.3875 1
O O1 48 0.0000 0.0000 0.3149 1
]
|
3.34619747895613
|
Ricci_MP
|
Sb2O3
|
14.9713
|
14.9337
|
14.8909
|
14.8336
|
mp-1999
|
1
|
1191391417716426.2
|
2044850237753988.8
|
2744367305153013.0
|
3506223087931581.0
|
data_[Sb32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.4911]
_cell_length_b [11.4911]
_cell_length_c [11.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sb2O3]
_chemical_formula_sum '[Sb32 O48]'
_cell_volume [1517.3530]
_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
[
Sb Sb0 32 0.1125 0.1125 0.3875 1
O O1 48 0.0000 0.0000 0.3149 1
]
|
3.34619747895613
|
Ricci_MP
|
Sb2O3
|
15.0761
|
15.3107
|
15.4384
|
15.5448
|
mp-2000
|
0
|
37953673035990.04
|
58948829896689.01
|
100018438857774.31
|
188262888301720.6
|
data_[Cu2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.0421]
_cell_length_b [6.2186]
_cell_length_c [3.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CuSe2]
_chemical_formula_sum '[Cu2 Se4]'
_cell_volume [119.4909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.1881 0.3853 0.0000 1
]
|
0.0
|
Ricci_MP
|
CuSe2
|
13.5793
|
13.7705
|
14.0001
|
14.2748
|
mp-2000
|
1
|
38721151705360.4
|
66121643604281.445
|
114755695486869.86
|
218076513300457.1
|
data_[Cu2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.0421]
_cell_length_b [6.2186]
_cell_length_c [3.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CuSe2]
_chemical_formula_sum '[Cu2 Se4]'
_cell_volume [119.4909]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.1881 0.3853 0.0000 1
]
|
0.0
|
Ricci_MP
|
CuSe2
|
13.5879
|
13.8203
|
14.0598
|
14.3386
|
mp-2001
|
0
|
1856482978291192.8
|
2461745664576502.5
|
2472777650975914.5
|
1611029703413007.2
|
data_[La1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9077]
_cell_length_b [4.9077]
_cell_length_c [4.9077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaTl3]
_chemical_formula_sum '[La1 Tl3]'
_cell_volume [118.2078]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaTl3
|
15.2687
|
15.3912
|
15.3932
|
15.2071
|
mp-2001
|
1
|
1751850002093240.8
|
2321716320428037.0
|
2273532420894416.0
|
1412554850123987.2
|
data_[La1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9077]
_cell_length_b [4.9077]
_cell_length_c [4.9077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaTl3]
_chemical_formula_sum '[La1 Tl3]'
_cell_volume [118.2078]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaTl3
|
15.2435
|
15.3658
|
15.3567
|
15.15
|
mp-2006
|
0
|
82335961292306.83
|
225021555523312.0
|
415004011781364.3
|
712181948941119.2
|
data_[V6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7870]
_cell_length_b [4.7870]
_cell_length_c [4.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Ir]
_chemical_formula_sum '[V6 Ir2]'
_cell_volume [109.6924]
_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
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Ir
|
13.9156
|
14.3522
|
14.6181
|
14.8526
|
mp-2006
|
1
|
93767066150952.2
|
235315926738708.72
|
420883436435539.7
|
714798522270802.2
|
data_[V6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7870]
_cell_length_b [4.7870]
_cell_length_c [4.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Ir]
_chemical_formula_sum '[V6 Ir2]'
_cell_volume [109.6924]
_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
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Ir
|
13.9721
|
14.3717
|
14.6242
|
14.8542
|
mp-2008
|
0
|
1724478607694222.2
|
1722784466577221.8
|
488200705787379.25
|
406515336670385.8
|
data_[Fe2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.3137]
_cell_length_b [5.9939]
_cell_length_c [2.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeAs2]
_chemical_formula_sum '[Fe2 As4]'
_cell_volume [92.0116]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
As As1 4 0.1792 0.3607 0.0000 1
]
|
0.28329771736646
|
Ricci_MP
|
FeAs2
|
15.2367
|
15.2362
|
14.6886
|
14.6091
|
mp-2008
|
1
|
1057278567452114.0
|
1432087624128680.2
|
888460384811765.0
|
885672553760633.4
|
data_[Fe2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.3137]
_cell_length_b [5.9939]
_cell_length_c [2.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeAs2]
_chemical_formula_sum '[Fe2 As4]'
_cell_volume [92.0116]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
As As1 4 0.1792 0.3607 0.0000 1
]
|
0.28329771736646
|
Ricci_MP
|
FeAs2
|
15.0242
|
15.156
|
14.9486
|
14.9473
|
mp-2013
|
0
|
1245062670706036.0
|
2645168855097394.5
|
3774461232473861.5
|
4211511858330118.5
|
data_[Ho1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7715]
_cell_length_b [4.7715]
_cell_length_c [4.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoTl3]
_chemical_formula_sum '[Ho1 Tl3]'
_cell_volume [108.6369]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoTl3
|
15.0952
|
15.4225
|
15.5769
|
15.6244
|
mp-2013
|
1
|
1361793369738292.0
|
2659158955624755.0
|
3719056171411289.5
|
4050004389930568.0
|
data_[Ho1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7715]
_cell_length_b [4.7715]
_cell_length_c [4.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoTl3]
_chemical_formula_sum '[Ho1 Tl3]'
_cell_volume [108.6369]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoTl3
|
15.1341
|
15.4247
|
15.5704
|
15.6075
|
mp-2014
|
0
|
24904812381.210217
|
1511545260179.8054
|
5806127280549.222
|
15266209196112.852
|
data_[Dy4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6686]
_cell_length_b [5.6686]
_cell_length_c [5.6686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyP]
_chemical_formula_sum '[Dy4 P4]'
_cell_volume [182.1506]
_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
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyP
|
10.3963
|
12.1794
|
12.7639
|
13.1837
|
mp-2014
|
1
|
5517306667746.145
|
13419800049369.123
|
31845798411493.355
|
75324275690794.98
|
data_[Dy4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6686]
_cell_length_b [5.6686]
_cell_length_c [5.6686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyP]
_chemical_formula_sum '[Dy4 P4]'
_cell_volume [182.1506]
_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
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyP
|
12.7417
|
13.1277
|
13.5031
|
13.8769
|
mp-2016
|
0
|
15801635031518.207
|
54621032043403.02
|
87177394726440.23
|
25313590234181.414
|
data_[Pr8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3431]
_cell_length_b [7.3431]
_cell_length_c [7.3431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrNi2]
_chemical_formula_sum '[Pr8 Ni16]'
_cell_volume [395.9517]
_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
[
Pr Pr0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrNi2
|
13.1987
|
13.7374
|
13.9404
|
13.4034
|
mp-2016
|
1
|
33836791281836.645
|
83233856758542.1
|
108647292909324.14
|
27340888063097.88
|
data_[Pr8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3431]
_cell_length_b [7.3431]
_cell_length_c [7.3431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrNi2]
_chemical_formula_sum '[Pr8 Ni16]'
_cell_volume [395.9517]
_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
[
Pr Pr0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrNi2
|
13.5294
|
13.9203
|
14.036
|
13.4368
|
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