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-2201
|
0
|
667819868295357.9
|
2082437814934506.5
|
4227309224941853.5
|
7434590871644827.0
|
data_[Pb4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2232]
_cell_length_b [6.2232]
_cell_length_c [6.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PbSe]
_chemical_formula_sum '[Pb4 Se4]'
_cell_volume [241.0148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.0000 0.5000 1
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
0.43100110895854
|
Ricci_MP
|
PbSe
|
14.8247
|
15.3186
|
15.6261
|
15.8713
|
mp-2201
|
1
|
530557102591729.7
|
1390674476095394.0
|
2490748138847266.0
|
4274058504844416.0
|
data_[Pb4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2232]
_cell_length_b [6.2232]
_cell_length_c [6.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PbSe]
_chemical_formula_sum '[Pb4 Se4]'
_cell_volume [241.0148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.0000 0.5000 1
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
0.43100110895854
|
Ricci_MP
|
PbSe
|
14.7247
|
15.1432
|
15.3963
|
15.6308
|
mp-2204
|
0
|
1035789318364292.0
|
2147898745942790.8
|
3080765616546634.5
|
4146382695362901.5
|
data_[Nd12Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.5453]
_cell_length_b [9.5453]
_cell_length_c [9.5453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Nd3Te4]
_chemical_formula_sum '[Nd12 Te16]'
_cell_volume [869.6860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 12 0.0000 0.2500 0.8750 1
Te Te1 16 0.0750 0.4250 0.5750 1
]
|
0.0
|
Ricci_MP
|
Nd3Te4
|
15.0153
|
15.332
|
15.4887
|
15.6177
|
mp-2204
|
1
|
951029116013110.4
|
1977109589183298.0
|
2858950243819201.0
|
3894523395992287.0
|
data_[Nd12Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.5453]
_cell_length_b [9.5453]
_cell_length_c [9.5453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Nd3Te4]
_chemical_formula_sum '[Nd12 Te16]'
_cell_volume [869.6860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 12 0.0000 0.2500 0.8750 1
Te Te1 16 0.0750 0.4250 0.5750 1
]
|
0.0
|
Ricci_MP
|
Nd3Te4
|
14.9782
|
15.296
|
15.4562
|
15.5905
|
mp-2206
|
0
|
57527142373794.75
|
89311497454247.95
|
685980083093469.0
|
1527488726491969.0
|
data_[Lu8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.0715]
_cell_length_b [7.0715]
_cell_length_c [7.0715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LuCo2]
_chemical_formula_sum '[Lu8 Co16]'
_cell_volume [353.6158]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LuCo2
|
13.7599
|
13.9509
|
14.8363
|
15.184
|
mp-2206
|
1
|
51672403690103.99
|
104634038932178.08
|
725425438255098.8
|
1574074018303275.2
|
data_[Lu8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.0715]
_cell_length_b [7.0715]
_cell_length_c [7.0715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LuCo2]
_chemical_formula_sum '[Lu8 Co16]'
_cell_volume [353.6158]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LuCo2
|
13.7133
|
14.0197
|
14.8606
|
15.197
|
mp-2207
|
0
|
12214291632107.156
|
54234645941833.336
|
127579208035762.7
|
260059673606791.4
|
data_[Nb2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4894]
_cell_length_b [3.4894]
_cell_length_c [13.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NbSe2]
_chemical_formula_sum '[Nb2 Se4]'
_cell_volume [145.0630]
_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 0.2500 1
Se Se1 4 0.3333 0.6667 0.1276 1
]
|
0.0
|
Ricci_MP
|
NbSe2
|
13.0869
|
13.7343
|
14.1058
|
14.4151
|
mp-2207
|
1
|
9239311632739.195
|
40490188617404.56
|
98606146525056.52
|
210086232199328.53
|
data_[Nb2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4894]
_cell_length_b [3.4894]
_cell_length_c [13.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NbSe2]
_chemical_formula_sum '[Nb2 Se4]'
_cell_volume [145.0630]
_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 0.2500 1
Se Se1 4 0.3333 0.6667 0.1276 1
]
|
0.0
|
Ricci_MP
|
NbSe2
|
12.9656
|
13.6073
|
13.9939
|
14.3224
|
mp-2209
|
0
|
892585595164463.1
|
2080701328448664.8
|
3121487361161308.0
|
3975647222088481.5
|
data_[Ce1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.2703]
_cell_length_b [4.2703]
_cell_length_c [4.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CeGa2]
_chemical_formula_sum '[Ce1 Ga2]'
_cell_volume [67.1517]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeGa2
|
14.9506
|
15.3182
|
15.4944
|
15.5994
|
mp-2209
|
1
|
889422029982785.5
|
2080908948941097.5
|
3129634523787530.5
|
3995044702187127.0
|
data_[Ce1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.2703]
_cell_length_b [4.2703]
_cell_length_c [4.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CeGa2]
_chemical_formula_sum '[Ce1 Ga2]'
_cell_volume [67.1517]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeGa2
|
14.9491
|
15.3183
|
15.4955
|
15.6015
|
mp-2212
|
0
|
16292002201894.162
|
3686426355145.311
|
99159667983012.92
|
289489470905551.3
|
data_[Sc1Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1195]
_cell_length_b [3.1195]
_cell_length_c [3.1195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScCo]
_chemical_formula_sum '[Sc1 Co1]'
_cell_volume [30.3570]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.5000 0.5000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScCo
|
13.212
|
12.5666
|
13.9963
|
14.4616
|
mp-2212
|
1
|
5344896187447.977
|
23327687943883.07
|
183551678585190.0
|
437112044084585.44
|
data_[Sc1Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1195]
_cell_length_b [3.1195]
_cell_length_c [3.1195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScCo]
_chemical_formula_sum '[Sc1 Co1]'
_cell_volume [30.3570]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.5000 0.5000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScCo
|
12.7279
|
13.3679
|
14.2638
|
14.6406
|
mp-2213
|
0
|
55973324553941.79
|
81042610988962.58
|
120206443975258.72
|
147266859079300.0
|
data_[Fe1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.5066]
_cell_length_b [2.5066]
_cell_length_c [3.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FeNi]
_chemical_formula_sum '[Fe1 Ni1]'
_cell_volume [22.5018]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FeNi
|
13.748
|
13.9087
|
14.0799
|
14.1681
|
mp-2213
|
1
|
51457221916470.73
|
79954017165978.64
|
117657479902807.31
|
142076454335787.53
|
data_[Fe1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.5066]
_cell_length_b [2.5066]
_cell_length_c [3.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FeNi]
_chemical_formula_sum '[Fe1 Ni1]'
_cell_volume [22.5018]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FeNi
|
13.7114
|
13.9028
|
14.0706
|
14.1525
|
mp-2214
|
0
|
202664289007374.16
|
205973159562428.62
|
139685459803043.8
|
47588708712241.695
|
data_[Tm4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0013]
_cell_length_b [6.0013]
_cell_length_c [9.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TmMg2]
_chemical_formula_sum '[Tm4 Mg8]'
_cell_volume [304.1174]
_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 0.3333 0.6667 0.9364 1
Mg Mg1 6 0.1710 0.3420 0.2500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmMg2
|
14.3068
|
14.3138
|
14.1452
|
13.6775
|
mp-2214
|
1
|
189434951922730.28
|
193263432065346.25
|
132880422882974.84
|
46961316411926.086
|
data_[Tm4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0013]
_cell_length_b [6.0013]
_cell_length_c [9.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TmMg2]
_chemical_formula_sum '[Tm4 Mg8]'
_cell_volume [304.1174]
_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 0.3333 0.6667 0.9364 1
Mg Mg1 6 0.1710 0.3420 0.2500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmMg2
|
14.2775
|
14.2861
|
14.1235
|
13.6717
|
mp-2215
|
0
|
223007304429577.75
|
523076787758069.6
|
1193156588930552.2
|
2087232304613908.8
|
data_[Th2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9303]
_cell_length_b [4.9303]
_cell_length_c [7.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ThHg2]
_chemical_formula_sum '[Th2 Hg4]'
_cell_volume [158.3399]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.0000 0.2500 1
Hg Hg1 4 0.3333 0.6667 0.0416 1
]
|
0.0
|
Ricci_MP
|
ThHg2
|
14.3483
|
14.7186
|
15.0767
|
15.3196
|
mp-2215
|
1
|
245726298768591.7
|
357214699381149.8
|
867934074422608.4
|
1755406804142947.0
|
data_[Th2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9303]
_cell_length_b [4.9303]
_cell_length_c [7.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ThHg2]
_chemical_formula_sum '[Th2 Hg4]'
_cell_volume [158.3399]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.0000 0.2500 1
Hg Hg1 4 0.3333 0.6667 0.0416 1
]
|
0.0
|
Ricci_MP
|
ThHg2
|
14.3905
|
14.5529
|
14.9385
|
15.2444
|
mp-2216
|
0
|
23652470993742.355
|
97854820175088.84
|
149100299634636.7
|
190642385437552.1
|
data_[Ce4Co34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.3248]
_cell_length_b [8.3248]
_cell_length_c [8.0954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ce2Co17]
_chemical_formula_sum '[Ce4 Co34]'
_cell_volume [485.8718]
_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
[
Ce Ce0 2 0.0000 0.0000 0.2500 1
Ce Ce1 2 0.3333 0.6667 0.7500 1
Co Co2 12 0.0484 0.3764 0.2500 1
Co Co3 12 0.1673 0.3347 0.5232 1
Co Co4 6 0.0000 0.5000 0.0000 1
Co Co5 4 0.3333 0.6667 0.1053 1
]
|
0.0
|
Ricci_MP
|
Ce2Co17
|
13.3739
|
13.9906
|
14.1735
|
14.2802
|
mp-2216
|
1
|
23917642973432.22
|
99256900537691.86
|
150360798459106.84
|
191567460148705.7
|
data_[Ce4Co34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.3248]
_cell_length_b [8.3248]
_cell_length_c [8.0954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ce2Co17]
_chemical_formula_sum '[Ce4 Co34]'
_cell_volume [485.8718]
_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
[
Ce Ce0 2 0.0000 0.0000 0.2500 1
Ce Ce1 2 0.3333 0.6667 0.7500 1
Co Co2 12 0.0484 0.3764 0.2500 1
Co Co3 12 0.1673 0.3347 0.5232 1
Co Co4 6 0.0000 0.5000 0.0000 1
Co Co5 4 0.3333 0.6667 0.1053 1
]
|
0.0
|
Ricci_MP
|
Ce2Co17
|
13.3787
|
13.9968
|
14.1771
|
14.2823
|
mp-2223
|
0
|
173689265333776.1
|
376381080982832.94
|
581000430669423.9
|
1021299054795906.6
|
data_[Ga8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [16.6888]
_cell_length_b [3.9671]
_cell_length_c [5.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [GaPt2]
_chemical_formula_sum '[Ga8 Pt16]'
_cell_volume [369.1531]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0931 0.0000 0.3166 1
Ga Ga1 2 0.0000 0.5000 0.0000 1
Ga Ga2 2 0.2500 0.0000 0.7943 1
Pt Pt3 4 0.0691 0.0000 0.7958 1
Pt Pt4 4 0.1560 0.5000 0.0514 1
Pt Pt5 4 0.1680 0.5000 0.5579 1
Pt Pt6 2 0.0000 0.5000 0.5000 1
Pt Pt7 2 0.2500 0.0000 0.2682 1
]
|
0.0
|
Ricci_MP
|
GaPt2
|
14.2398
|
14.5756
|
14.7642
|
15.0092
|
mp-2223
|
1
|
193616783808392.62
|
415496924526210.06
|
714014288168272.9
|
1307888114487145.5
|
data_[Ga8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [16.6888]
_cell_length_b [3.9671]
_cell_length_c [5.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [GaPt2]
_chemical_formula_sum '[Ga8 Pt16]'
_cell_volume [369.1531]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0931 0.0000 0.3166 1
Ga Ga1 2 0.0000 0.5000 0.0000 1
Ga Ga2 2 0.2500 0.0000 0.7943 1
Pt Pt3 4 0.0691 0.0000 0.7958 1
Pt Pt4 4 0.1560 0.5000 0.0514 1
Pt Pt5 4 0.1680 0.5000 0.5579 1
Pt Pt6 2 0.0000 0.5000 0.5000 1
Pt Pt7 2 0.2500 0.0000 0.2682 1
]
|
0.0
|
Ricci_MP
|
GaPt2
|
14.2869
|
14.6186
|
14.8537
|
15.1166
|
mp-2229
|
0
|
4823456808081727.0
|
5987899127477443.0
|
6651974969754719.0
|
7117429240586616.0
|
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 [Fm-3m]
_cell_length_a [4.3389]
_cell_length_b [4.3389]
_cell_length_c [4.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn4 O4]'
_cell_volume [81.6835]
_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 0.0000 0.0000 0.5000 1
]
|
0.72439424973706
|
Ricci_MP
|
ZnO
|
15.6834
|
15.7773
|
15.823
|
15.8523
|
mp-2229
|
1
|
96991198013019.88
|
250780958635754.47
|
471626950014521.8
|
901244044022337.6
|
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 [Fm-3m]
_cell_length_a [4.3389]
_cell_length_b [4.3389]
_cell_length_c [4.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn4 O4]'
_cell_volume [81.6835]
_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 0.0000 0.0000 0.5000 1
]
|
0.72439424973706
|
Ricci_MP
|
ZnO
|
13.9867
|
14.3993
|
14.6736
|
14.9548
|
mp-2231
|
0
|
1370785512809920.2
|
2166853385572262.0
|
2751629560994312.5
|
3331734568398799.5
|
data_[Sn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4327]
_cell_length_b [4.0240]
_cell_length_c [4.4425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnS]
_chemical_formula_sum '[Sn4 S4]'
_cell_volume [204.3763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1212 0.2500 0.1260 1
S S1 4 0.1502 0.7500 0.5199 1
]
|
0.94779971122766
|
Ricci_MP
|
SnS
|
15.137
|
15.3358
|
15.4396
|
15.5227
|
mp-2231
|
1
|
573522872554042.5
|
1797270262648577.0
|
3466111515313805.0
|
5818064888888624.0
|
data_[Sn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4327]
_cell_length_b [4.0240]
_cell_length_c [4.4425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnS]
_chemical_formula_sum '[Sn4 S4]'
_cell_volume [204.3763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1212 0.2500 0.1260 1
S S1 4 0.1502 0.7500 0.5199 1
]
|
0.94779971122766
|
Ricci_MP
|
SnS
|
14.7586
|
15.2546
|
15.5398
|
15.7648
|
mp-2232
|
0
|
826087095446826.6
|
1009419486684519.0
|
954173015294520.0
|
812669419351950.5
|
data_[C4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.2916]
_cell_length_b [5.9886]
_cell_length_c [9.8513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CS2]
_chemical_formula_sum '[C4 S8]'
_cell_volume [430.1703]
_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
[
C C0 4 0.0000 0.0000 0.0000 1
S S1 8 0.0000 0.1815 0.1131 1
]
|
3.4310017567558204
|
Ricci_MP
|
CS2
|
14.917
|
15.0041
|
14.9796
|
14.9099
|
mp-2232
|
1
|
1380599295125786.0
|
1411120962155658.8
|
1340514870677501.8
|
1217948610761693.8
|
data_[C4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.2916]
_cell_length_b [5.9886]
_cell_length_c [9.8513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CS2]
_chemical_formula_sum '[C4 S8]'
_cell_volume [430.1703]
_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
[
C C0 4 0.0000 0.0000 0.0000 1
S S1 8 0.0000 0.1815 0.1131 1
]
|
3.4310017567558204
|
Ricci_MP
|
CS2
|
15.1401
|
15.1496
|
15.1273
|
15.0856
|
mp-2233
|
0
|
244487911053046.38
|
376836712094328.5
|
463184471964430.5
|
513246111089350.7
|
data_[Th8Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.5932]
_cell_length_b [7.5932]
_cell_length_c [5.8928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Ag]
_chemical_formula_sum '[Th8 Ag4]'
_cell_volume [339.7617]
_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
[
Th Th0 8 0.1541 0.3459 0.5000 1
Ag Ag1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Ag
|
14.3883
|
14.5762
|
14.6658
|
14.7103
|
mp-2233
|
1
|
250343414182049.72
|
373492606426715.1
|
456955703331784.06
|
509552151172691.7
|
data_[Th8Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.5932]
_cell_length_b [7.5932]
_cell_length_c [5.8928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Ag]
_chemical_formula_sum '[Th8 Ag4]'
_cell_volume [339.7617]
_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
[
Th Th0 8 0.1541 0.3459 0.5000 1
Ag Ag1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Ag
|
14.3985
|
14.5723
|
14.6599
|
14.7072
|
mp-2234
|
0
|
323339000301744.2
|
555938172088856.56
|
745598520438403.4
|
948581890259696.4
|
data_[Er12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.1164]
_cell_length_b [3.9936]
_cell_length_c [17.5469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er2S3]
_chemical_formula_sum '[Er12 S18]'
_cell_volume [700.8961]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.1239 0.2500 0.4298 1
Er Er1 2 0.1703 0.7500 0.2183 1
Er Er2 2 0.1877 0.2500 0.7209 1
Er Er3 2 0.1890 0.2500 0.0207 1
Er Er4 2 0.4510 0.7500 0.8853 1
Er Er5 2 0.4867 0.2500 0.3996 1
S S6 2 0.0076 0.2500 0.2682 1
S S7 2 0.0486 0.7500 0.0758 1
S S8 2 0.0524 0.2500 0.5753 1
S S9 2 0.2687 0.2500 0.8730 1
S S10 2 0.2898 0.7500 0.3686 1
S S11 2 0.3189 0.2500 0.1813 1
S S12 2 0.3623 0.7500 0.7178 1
S S13 2 0.3672 0.2500 0.5313 1
S S14 2 0.3848 0.7500 0.0326 1
]
|
1.46110165067077
|
Ricci_MP
|
Er2S3
|
14.5097
|
14.745
|
14.8725
|
14.9771
|
mp-2234
|
1
|
246033460438149.2
|
599547956829229.9
|
949902234650290.4
|
1353752620657956.2
|
data_[Er12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.1164]
_cell_length_b [3.9936]
_cell_length_c [17.5469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er2S3]
_chemical_formula_sum '[Er12 S18]'
_cell_volume [700.8961]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.1239 0.2500 0.4298 1
Er Er1 2 0.1703 0.7500 0.2183 1
Er Er2 2 0.1877 0.2500 0.7209 1
Er Er3 2 0.1890 0.2500 0.0207 1
Er Er4 2 0.4510 0.7500 0.8853 1
Er Er5 2 0.4867 0.2500 0.3996 1
S S6 2 0.0076 0.2500 0.2682 1
S S7 2 0.0486 0.7500 0.0758 1
S S8 2 0.0524 0.2500 0.5753 1
S S9 2 0.2687 0.2500 0.8730 1
S S10 2 0.2898 0.7500 0.3686 1
S S11 2 0.3189 0.2500 0.1813 1
S S12 2 0.3623 0.7500 0.7178 1
S S13 2 0.3672 0.2500 0.5313 1
S S14 2 0.3848 0.7500 0.0326 1
]
|
1.46110165067077
|
Ricci_MP
|
Er2S3
|
14.391
|
14.7778
|
14.9777
|
15.1315
|
mp-2235
|
0
|
1200108818467966.5
|
2892506144255045.0
|
4047894827125305.5
|
4789359537777204.0
|
data_[Yb8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5009]
_cell_length_b [7.5009]
_cell_length_c [7.5009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbRh2]
_chemical_formula_sum '[Yb8 Rh16]'
_cell_volume [422.0282]
_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
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbRh2
|
15.0792
|
15.4613
|
15.6072
|
15.6803
|
mp-2235
|
1
|
1166979099047612.8
|
2799244235607776.5
|
3941325668880226.5
|
4693463172215980.0
|
data_[Yb8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5009]
_cell_length_b [7.5009]
_cell_length_c [7.5009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbRh2]
_chemical_formula_sum '[Yb8 Rh16]'
_cell_volume [422.0282]
_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
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbRh2
|
15.0671
|
15.447
|
15.5956
|
15.6715
|
mp-2237
|
0
|
325195740707501.75
|
231030048566057.0
|
160887970647397.28
|
231814990577524.28
|
data_[Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.0979]
_cell_length_b [5.0979]
_cell_length_c [3.4189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te2 O4]'
_cell_volume [88.8517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1976 0.8024 0.5000 1
]
|
0.0
|
Ricci_MP
|
TeO2
|
14.5121
|
14.3637
|
14.2065
|
14.3651
|
mp-2237
|
1
|
423040174383120.5
|
705241256630477.1
|
798666317825152.0
|
865862858851460.6
|
data_[Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.0979]
_cell_length_b [5.0979]
_cell_length_c [3.4189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te2 O4]'
_cell_volume [88.8517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1976 0.8024 0.5000 1
]
|
0.0
|
Ricci_MP
|
TeO2
|
14.6264
|
14.8483
|
14.9024
|
14.9374
|
mp-2238
|
0
|
220497675183423.6
|
193633756663064.88
|
230910196306059.12
|
346809561001040.7
|
data_[Dy16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.2374]
_cell_length_b [8.2374]
_cell_length_c [8.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Dy2C3]
_chemical_formula_sum '[Dy16 C24]'
_cell_volume [558.9513]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 16 0.0506 0.0506 0.0506 1
C C1 24 0.0000 0.2500 0.2937 1
]
|
0.0
|
Ricci_MP
|
Dy2C3
|
14.3434
|
14.287
|
14.3634
|
14.5401
|
mp-2238
|
1
|
297238961730889.44
|
288558743396116.2
|
339576511981192.06
|
454295850385307.3
|
data_[Dy16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.2374]
_cell_length_b [8.2374]
_cell_length_c [8.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Dy2C3]
_chemical_formula_sum '[Dy16 C24]'
_cell_volume [558.9513]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 16 0.0506 0.0506 0.0506 1
C C1 24 0.0000 0.2500 0.2937 1
]
|
0.0
|
Ricci_MP
|
Dy2C3
|
14.4731
|
14.4602
|
14.5309
|
14.6573
|
mp-2242
|
0
|
775099059923008.4
|
1579916886044362.8
|
2270061096950216.5
|
2986499995296252.0
|
data_[Ge4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7696]
_cell_length_b [3.6659]
_cell_length_c [4.4545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeS]
_chemical_formula_sum '[Ge4 S4]'
_cell_volume [175.8656]
_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
[
Ge Ge0 4 0.1257 0.7500 0.6353 1
S S1 4 0.1528 0.2500 0.9979 1
]
|
1.23760094933666
|
Ricci_MP
|
GeS
|
14.8894
|
15.1986
|
15.356
|
15.4752
|
mp-2242
|
1
|
2523553295348923.5
|
3905193469601764.0
|
4912360752076547.0
|
5995147816091267.0
|
data_[Ge4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7696]
_cell_length_b [3.6659]
_cell_length_c [4.4545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeS]
_chemical_formula_sum '[Ge4 S4]'
_cell_volume [175.8656]
_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
[
Ge Ge0 4 0.1257 0.7500 0.6353 1
S S1 4 0.1528 0.2500 0.9979 1
]
|
1.23760094933666
|
Ricci_MP
|
GeS
|
15.402
|
15.5916
|
15.6913
|
15.7778
|
mp-2245
|
0
|
1334889037216822.8
|
1564737023413742.0
|
1665428891464664.2
|
1692612881370874.8
|
data_[Si12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.8092]
_cell_length_b [7.8092]
_cell_length_c [5.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si12 N16]'
_cell_volume [298.9199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 6 0.0824 0.5704 0.1608 1
Si Si1 6 0.0861 0.2534 0.4526 1
N N2 6 0.0043 0.3189 0.1986 1
N N3 6 0.0454 0.6555 0.4336 1
N N4 2 0.0000 0.0000 0.4533 1
N N5 2 0.3333 0.6667 0.1052 1
]
|
4.65469768894002
|
Ricci_MP
|
Si3N4
|
15.1254
|
15.1944
|
15.2215
|
15.2286
|
mp-2245
|
1
|
757718968887493.6
|
1457432094894403.8
|
2042767933562896.8
|
2568186795029916.0
|
data_[Si12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.8092]
_cell_length_b [7.8092]
_cell_length_c [5.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si12 N16]'
_cell_volume [298.9199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 6 0.0824 0.5704 0.1608 1
Si Si1 6 0.0861 0.2534 0.4526 1
N N2 6 0.0043 0.3189 0.1986 1
N N3 6 0.0454 0.6555 0.4336 1
N N4 2 0.0000 0.0000 0.4533 1
N N5 2 0.3333 0.6667 0.1052 1
]
|
4.65469768894002
|
Ricci_MP
|
Si3N4
|
14.8795
|
15.1636
|
15.3102
|
15.4096
|
mp-2247
|
0
|
1667055858612471.0
|
2388452160325407.5
|
2912055566811625.0
|
3463989647592952.5
|
data_[Ag4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.4133]
_cell_length_b [6.6844]
_cell_length_c [6.3654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [AgN3]
_chemical_formula_sum '[Ag4 N12]'
_cell_volume [230.3286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.5000 0.2500 1
N N1 8 0.1869 0.0934 0.5000 1
N N2 4 0.0000 0.0000 0.0000 1
]
|
1.59809736271394
|
Ricci_MP
|
AgN3
|
15.222
|
15.3781
|
15.4642
|
15.5396
|
mp-2247
|
1
|
519551739394123.5
|
1044670308667361.6
|
1522887599551766.8
|
2145278844835092.8
|
data_[Ag4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.4133]
_cell_length_b [6.6844]
_cell_length_c [6.3654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [AgN3]
_chemical_formula_sum '[Ag4 N12]'
_cell_volume [230.3286]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.5000 0.2500 1
N N1 8 0.1869 0.0934 0.5000 1
N N2 4 0.0000 0.0000 0.0000 1
]
|
1.59809736271394
|
Ricci_MP
|
AgN3
|
14.7156
|
15.019
|
15.1827
|
15.3315
|
mp-2250
|
0
|
22623112861574.43
|
62398600487626.32
|
134889956193273.56
|
266370267086142.47
|
data_[Zr8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9683]
_cell_length_b [6.9683]
_cell_length_c [6.9683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrNi2]
_chemical_formula_sum '[Zr8 Ni16]'
_cell_volume [338.3594]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ZrNi2
|
13.3546
|
13.7952
|
14.13
|
14.4255
|
mp-2250
|
1
|
16475699392578.871
|
54569629388631.24
|
129700833284502.02
|
268268256095364.97
|
data_[Zr8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9683]
_cell_length_b [6.9683]
_cell_length_c [6.9683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrNi2]
_chemical_formula_sum '[Zr8 Ni16]'
_cell_volume [338.3594]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ZrNi2
|
13.2168
|
13.737
|
14.1129
|
14.4286
|
mp-2251
|
0
|
1079469779473422.0
|
1743293517057690.2
|
2245478788495856.8
|
2772885402107604.0
|
data_[Li3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.6507]
_cell_length_b [3.6507]
_cell_length_c [3.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Li3N]
_chemical_formula_sum '[Li3 N1]'
_cell_volume [44.8826]
_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
[
Li Li0 2 0.3333 0.6667 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
N N2 1 0.0000 0.0000 0.0000 1
]
|
0.98580040878815
|
Ricci_MP
|
Li3N
|
15.0332
|
15.2414
|
15.3513
|
15.4429
|
mp-2251
|
1
|
800912018316156.6
|
1772399051597141.2
|
2804325217149362.5
|
4208175308960385.0
|
data_[Li3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.6507]
_cell_length_b [3.6507]
_cell_length_c [3.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Li3N]
_chemical_formula_sum '[Li3 N1]'
_cell_volume [44.8826]
_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
[
Li Li0 2 0.3333 0.6667 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
N N2 1 0.0000 0.0000 0.0000 1
]
|
0.98580040878815
|
Ricci_MP
|
Li3N
|
14.9036
|
15.2486
|
15.4478
|
15.6241
|
mp-2252
|
0
|
98332096846376.88
|
180123962967709.38
|
302531395523405.2
|
509390922976711.3
|
data_[Sc1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1457]
_cell_length_b [3.1457]
_cell_length_c [3.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ScB2]
_chemical_formula_sum '[Sc1 B2]'
_cell_volume [30.2019]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScB2
|
13.9927
|
14.2556
|
14.4808
|
14.7071
|
mp-2252
|
1
|
113531144665807.42
|
177393091817051.84
|
293556518854384.25
|
492660172086685.5
|
data_[Sc1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1457]
_cell_length_b [3.1457]
_cell_length_c [3.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ScB2]
_chemical_formula_sum '[Sc1 B2]'
_cell_volume [30.2019]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScB2
|
14.0551
|
14.2489
|
14.4677
|
14.6925
|
mp-2254
|
0
|
470264247731649.2
|
425635857317540.06
|
379134426369518.8
|
338221148420611.7
|
data_[Al16O24]
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 [Pna2_1]
_cell_length_a [4.8864]
_cell_length_b [8.3968]
_cell_length_c [9.0248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al16 O24]'
_cell_volume [370.2927]
_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
[
Al Al0 4 0.1724 0.0310 0.0062 1
Al Al1 4 0.1761 0.3476 0.2069 1
Al Al2 4 0.1834 0.6601 0.0160 1
Al Al3 4 0.1855 0.3461 0.7947 1
O O4 4 0.0175 0.1687 0.1475 1
O O5 4 0.0208 0.8240 0.1349 1
O O6 4 0.0228 0.4883 0.6417 1
O O7 4 0.1569 0.3391 0.4057 1
O O8 4 0.1575 0.6686 0.3801 1
O O9 4 0.1578 0.9987 0.4124 1
]
|
4.82739473660751
|
Ricci_MP
|
Al2O3
|
14.6723
|
14.629
|
14.5788
|
14.5292
|
mp-2254
|
1
|
195945387831932.1
|
514298221325732.56
|
905451928726580.8
|
1523808719870051.0
|
data_[Al16O24]
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 [Pna2_1]
_cell_length_a [4.8864]
_cell_length_b [8.3968]
_cell_length_c [9.0248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al16 O24]'
_cell_volume [370.2927]
_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
[
Al Al0 4 0.1724 0.0310 0.0062 1
Al Al1 4 0.1761 0.3476 0.2069 1
Al Al2 4 0.1834 0.6601 0.0160 1
Al Al3 4 0.1855 0.3461 0.7947 1
O O4 4 0.0175 0.1687 0.1475 1
O O5 4 0.0208 0.8240 0.1349 1
O O6 4 0.0228 0.4883 0.6417 1
O O7 4 0.1569 0.3391 0.4057 1
O O8 4 0.1575 0.6686 0.3801 1
O O9 4 0.1578 0.9987 0.4124 1
]
|
4.82739473660751
|
Ricci_MP
|
Al2O3
|
14.2921
|
14.7112
|
14.9569
|
15.1829
|
mp-2258
|
0
|
547060733416985.25
|
1218245453000761.8
|
2066419075778640.0
|
3403697720192593.0
|
data_[Cu3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7739]
_cell_length_b [3.7739]
_cell_length_c [3.7739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cu3Au]
_chemical_formula_sum '[Cu3 Au1]'
_cell_volume [53.7497]
_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 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cu3Au
|
14.738
|
15.0857
|
15.3152
|
15.532
|
mp-2258
|
1
|
429963998296944.25
|
1193320880691300.5
|
2078419750716852.8
|
3460476389045449.0
|
data_[Cu3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7739]
_cell_length_b [3.7739]
_cell_length_c [3.7739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cu3Au]
_chemical_formula_sum '[Cu3 Au1]'
_cell_volume [53.7497]
_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 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cu3Au
|
14.6334
|
15.0768
|
15.3177
|
15.5391
|
mp-2260
|
0
|
47699820372467.75
|
84584456394669.98
|
103258313731090.23
|
123935504432053.7
|
data_[Fe1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7281]
_cell_length_b [2.7281]
_cell_length_c [3.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FePt]
_chemical_formula_sum '[Fe1 Pt1]'
_cell_volume [28.1261]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Pt Pt1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FePt
|
13.6785
|
13.9273
|
14.0139
|
14.0932
|
mp-2260
|
1
|
47917341768353.02
|
84372029945698.86
|
101695164040788.8
|
119699538089124.23
|
data_[Fe1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7281]
_cell_length_b [2.7281]
_cell_length_c [3.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FePt]
_chemical_formula_sum '[Fe1 Pt1]'
_cell_volume [28.1261]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Pt Pt1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FePt
|
13.6805
|
13.9262
|
14.0073
|
14.0781
|
mp-2263
|
0
|
824604783878670.4
|
446852079156480.06
|
108769241888254.44
|
15434476213458.72
|
data_[Sc8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4125]
_cell_length_b [7.4125]
_cell_length_c [7.4125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ScIr2]
_chemical_formula_sum '[Sc8 Ir16]'
_cell_volume [407.2806]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ScIr2
|
14.9162
|
14.6502
|
14.0365
|
13.1885
|
mp-2263
|
1
|
690372455713971.8
|
333717067583214.94
|
64216771280252.52
|
31663501338910.145
|
data_[Sc8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4125]
_cell_length_b [7.4125]
_cell_length_c [7.4125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ScIr2]
_chemical_formula_sum '[Sc8 Ir16]'
_cell_volume [407.2806]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ScIr2
|
14.8391
|
14.5234
|
13.8076
|
13.5006
|
mp-2264
|
0
|
18716597562601.938
|
62700690580938.29
|
139658900945574.56
|
278199155563022.38
|
data_[Er4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2499]
_cell_length_b [10.6480]
_cell_length_c [3.9309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErGe]
_chemical_formula_sum '[Er4 Ge4]'
_cell_volume [177.8854]
_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
[
Er Er0 4 0.0000 0.1381 0.2500 1
Ge Ge1 4 0.0000 0.4134 0.2500 1
]
|
0.0
|
Ricci_MP
|
ErGe
|
13.2722
|
13.7973
|
14.1451
|
14.4444
|
mp-2264
|
1
|
22391622130861.902
|
69900123013653.445
|
154347230316198.22
|
302547582302836.25
|
data_[Er4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2499]
_cell_length_b [10.6480]
_cell_length_c [3.9309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErGe]
_chemical_formula_sum '[Er4 Ge4]'
_cell_volume [177.8854]
_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
[
Er Er0 4 0.0000 0.1381 0.2500 1
Ge Ge1 4 0.0000 0.4134 0.2500 1
]
|
0.0
|
Ricci_MP
|
ErGe
|
13.3501
|
13.8445
|
14.1885
|
14.4808
|
mp-2265
|
0
|
850191002786.0864
|
391433048084108.0
|
1196361884530247.8
|
1886667531071470.0
|
data_[Tb8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1858]
_cell_length_b [7.1858]
_cell_length_c [7.1858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbCo2]
_chemical_formula_sum '[Tb8 Co16]'
_cell_volume [371.0372]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TbCo2
|
11.9295
|
14.5927
|
15.0779
|
15.2757
|
mp-2265
|
1
|
457581800648.9705
|
440518328499799.3
|
1256315578177572.8
|
1938737609113680.0
|
data_[Tb8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1858]
_cell_length_b [7.1858]
_cell_length_c [7.1858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbCo2]
_chemical_formula_sum '[Tb8 Co16]'
_cell_volume [371.0372]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TbCo2
|
11.6605
|
14.644
|
15.0991
|
15.2875
|
mp-2268
|
0
|
119686162055293.05
|
463372504083046.06
|
861164106074284.4
|
1651667910388057.2
|
data_[Tb1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6601]
_cell_length_b [3.6601]
_cell_length_c [3.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbAg]
_chemical_formula_sum '[Tb1 Ag1]'
_cell_volume [49.0332]
_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
[
Tb Tb0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbAg
|
14.078
|
14.6659
|
14.9351
|
15.2179
|
mp-2268
|
1
|
104358614685260.44
|
458865223227831.2
|
861085793971703.5
|
1653096966718833.2
|
data_[Tb1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6601]
_cell_length_b [3.6601]
_cell_length_c [3.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbAg]
_chemical_formula_sum '[Tb1 Ag1]'
_cell_volume [49.0332]
_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
[
Tb Tb0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbAg
|
14.0185
|
14.6617
|
14.935
|
15.2183
|
mp-2269
|
0
|
456728790023803.4
|
916708274819529.6
|
1386051966386563.2
|
2528775199507217.0
|
data_[U4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1586]
_cell_length_b [6.1586]
_cell_length_c [6.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UTe]
_chemical_formula_sum '[U4 Te4]'
_cell_volume [233.5865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
UTe
|
14.6597
|
14.9622
|
15.1418
|
15.4029
|
mp-2269
|
1
|
461129159671634.8
|
922643588083244.0
|
1390603079309420.8
|
2527007343472932.5
|
data_[U4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1586]
_cell_length_b [6.1586]
_cell_length_c [6.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UTe]
_chemical_formula_sum '[U4 Te4]'
_cell_volume [233.5865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
UTe
|
14.6638
|
14.965
|
15.1432
|
15.4026
|
mp-2271
|
0
|
40805762731357.35
|
188678026012308.6
|
329514335796315.4
|
471981437124250.3
|
data_[Na8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5902]
_cell_length_b [7.5902]
_cell_length_c [7.5902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NaPt2]
_chemical_formula_sum '[Na8 Pt16]'
_cell_volume [437.2731]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NaPt2
|
13.6107
|
14.2757
|
14.5179
|
14.6739
|
mp-2271
|
1
|
28060963694280.97
|
196074863652970.97
|
350489016162788.06
|
509386001827649.75
|
data_[Na8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5902]
_cell_length_b [7.5902]
_cell_length_c [7.5902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NaPt2]
_chemical_formula_sum '[Na8 Pt16]'
_cell_volume [437.2731]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NaPt2
|
13.4481
|
14.2924
|
14.5447
|
14.707
|
mp-2273
|
0
|
52161297349995.56
|
9642835800728.86
|
28410915369150.74
|
79641082582045.31
|
data_[Ag3Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2594]
_cell_length_b [4.8137]
_cell_length_c [5.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ag3Sb]
_chemical_formula_sum '[Ag3 Sb1]'
_cell_volume [81.0799]
_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
[
Ag Ag0 1 0.0000 0.5000 0.3491 1
Ag Ag1 1 0.5000 0.0000 0.4973 1
Ag Ag2 1 0.5000 0.5000 0.8309 1
Sb Sb3 1 0.0000 0.0000 0.0027 1
]
|
0.0
|
Ricci_MP
|
Ag3Sb
|
13.7173
|
12.9842
|
13.4535
|
13.9011
|
mp-2273
|
1
|
71445748601833.73
|
11497063719943.648
|
28885221168961.824
|
81926901044319.92
|
data_[Ag3Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2594]
_cell_length_b [4.8137]
_cell_length_c [5.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ag3Sb]
_chemical_formula_sum '[Ag3 Sb1]'
_cell_volume [81.0799]
_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
[
Ag Ag0 1 0.0000 0.5000 0.3491 1
Ag Ag1 1 0.5000 0.0000 0.4973 1
Ag Ag2 1 0.5000 0.5000 0.8309 1
Sb Sb3 1 0.0000 0.0000 0.0027 1
]
|
0.0
|
Ricci_MP
|
Ag3Sb
|
13.854
|
13.0606
|
13.4607
|
13.9134
|
mp-2275
|
0
|
311940608776088.0
|
257294797926377.3
|
218820487636263.03
|
176587209137093.28
|
data_[U4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1969]
_cell_length_b [9.2524]
_cell_length_c [5.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UF6]
_chemical_formula_sum '[U4 F24]'
_cell_volume [504.1277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1300 0.2500 0.0808 1
F F1 8 0.0173 0.0932 0.2342 1
F F2 8 0.2437 0.0985 0.9165 1
F F3 4 0.0128 0.2500 0.7762 1
F F4 4 0.2464 0.2500 0.3898 1
]
|
2.79330297599672
|
Ricci_MP
|
UF6
|
14.4941
|
14.4104
|
14.3401
|
14.247
|
mp-2275
|
1
|
837349570275.3584
|
501581332043.8379
|
359492354862.725
|
270778125605.4924
|
data_[U4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1969]
_cell_length_b [9.2524]
_cell_length_c [5.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UF6]
_chemical_formula_sum '[U4 F24]'
_cell_volume [504.1277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1300 0.2500 0.0808 1
F F1 8 0.0173 0.0932 0.2342 1
F F2 8 0.2437 0.0985 0.9165 1
F F3 4 0.0128 0.2500 0.7762 1
F F4 4 0.2464 0.2500 0.3898 1
]
|
2.79330297599672
|
Ricci_MP
|
UF6
|
11.9229
|
11.7003
|
11.5557
|
11.4326
|
mp-2278
|
0
|
896351339104617.1
|
814513969750870.0
|
714241283257439.6
|
762493614239009.9
|
data_[Hg2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2565]
_cell_length_b [4.8307]
_cell_length_c [4.3848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgO2]
_chemical_formula_sum '[Hg2 O4]'
_cell_volume [96.8057]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0368 0.5000 0.6858 1
]
|
0.07179723631461
|
Ricci_MP
|
HgO2
|
14.9525
|
14.9109
|
14.8538
|
14.8822
|
mp-2278
|
1
|
661473770987773.0
|
718078244678385.6
|
609240553399548.9
|
646848521568418.1
|
data_[Hg2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.2565]
_cell_length_b [4.8307]
_cell_length_c [4.3848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgO2]
_chemical_formula_sum '[Hg2 O4]'
_cell_volume [96.8057]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0368 0.5000 0.6858 1
]
|
0.07179723631461
|
Ricci_MP
|
HgO2
|
14.8205
|
14.8562
|
14.7848
|
14.8108
|
mp-2279
|
0
|
1633733351567092.8
|
3547448530697841.0
|
5257112909030045.0
|
7504345608652005.0
|
data_[Pu1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5875]
_cell_length_b [4.5875]
_cell_length_c [4.5875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PuSn3]
_chemical_formula_sum '[Pu1 Sn3]'
_cell_volume [96.5464]
_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
[
Pu Pu0 1 0.0000 0.0000 0.0000 1
Sn Sn1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuSn3
|
15.2132
|
15.5499
|
15.7207
|
15.8753
|
mp-2279
|
1
|
1539613868574727.8
|
3446088688624036.5
|
5153641549899563.0
|
7401271651777549.0
|
data_[Pu1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5875]
_cell_length_b [4.5875]
_cell_length_c [4.5875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PuSn3]
_chemical_formula_sum '[Pu1 Sn3]'
_cell_volume [96.5464]
_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
[
Pu Pu0 1 0.0000 0.0000 0.0000 1
Sn Sn1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuSn3
|
15.1874
|
15.5373
|
15.7121
|
15.8693
|
mp-2280
|
0
|
106594874725149.08
|
182446566292677.72
|
258500404371349.1
|
349965423490576.8
|
data_[Cu4Se8]
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 [Pa-3]
_cell_length_a [6.1588]
_cell_length_b [6.1588]
_cell_length_c [6.1588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CuSe2]
_chemical_formula_sum '[Cu4 Se8]'
_cell_volume [233.6100]
_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
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1113 0.6113 0.8887 1
]
|
0.0
|
Ricci_MP
|
CuSe2
|
14.0277
|
14.2611
|
14.4125
|
14.544
|
mp-2280
|
1
|
88472961592041.2
|
188624782285679.56
|
275178710285521.47
|
379662518977643.4
|
data_[Cu4Se8]
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 [Pa-3]
_cell_length_a [6.1588]
_cell_length_b [6.1588]
_cell_length_c [6.1588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CuSe2]
_chemical_formula_sum '[Cu4 Se8]'
_cell_volume [233.6100]
_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
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1113 0.6113 0.8887 1
]
|
0.0
|
Ricci_MP
|
CuSe2
|
13.9468
|
14.2756
|
14.4396
|
14.5794
|
mp-2281
|
0
|
9094618446076.02
|
3794297695990.481
|
9500775918024.68
|
19616398557797.902
|
data_[Sm4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3257]
_cell_length_b [6.3257]
_cell_length_c [6.3257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmSb]
_chemical_formula_sum '[Sm4 Sb4]'
_cell_volume [253.1143]
_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
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmSb
|
12.9588
|
12.5791
|
12.9778
|
13.2926
|
mp-2281
|
1
|
22327150403.456
|
13878425554684.809
|
37778334445253.03
|
82330351296086.17
|
data_[Sm4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3257]
_cell_length_b [6.3257]
_cell_length_c [6.3257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmSb]
_chemical_formula_sum '[Sm4 Sb4]'
_cell_volume [253.1143]
_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
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmSb
|
10.3488
|
13.1423
|
13.5772
|
13.9156
|
mp-2282
|
0
|
1092820713155248.4
|
2713524471721779.0
|
4062023927877975.0
|
5105543690576416.0
|
data_[Ni4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.6062]
_cell_length_b [5.6062]
_cell_length_c [5.6062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [NiS2]
_chemical_formula_sum '[Ni4 S8]'
_cell_volume [176.2042]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1064 0.6064 0.8936 1
]
|
0.0
|
Ricci_MP
|
NiS2
|
15.0385
|
15.4335
|
15.6087
|
15.708
|
mp-2282
|
1
|
1081967747134552.6
|
2695246567946549.0
|
4055018594634856.0
|
5116509804827693.0
|
data_[Ni4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.6062]
_cell_length_b [5.6062]
_cell_length_c [5.6062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [NiS2]
_chemical_formula_sum '[Ni4 S8]'
_cell_volume [176.2042]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1064 0.6064 0.8936 1
]
|
0.0
|
Ricci_MP
|
NiS2
|
15.0342
|
15.4306
|
15.608
|
15.709
|
mp-2284
|
0
|
2313028908232232.5
|
2243843814487450.8
|
1762977215276788.2
|
1354662774034563.8
|
data_[Ag4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3275]
_cell_length_b [5.7327]
_cell_length_c [5.9684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgF2]
_chemical_formula_sum '[Ag4 F8]'
_cell_volume [182.2812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
F F1 8 0.1912 0.1989 0.3836 1
]
|
0.0
|
Ricci_MP
|
AgF2
|
15.3642
|
15.351
|
15.2462
|
15.1318
|
mp-2284
|
1
|
2167742284693200.8
|
2182410597689121.5
|
1765643475084462.8
|
1374467634879137.2
|
data_[Ag4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3275]
_cell_length_b [5.7327]
_cell_length_c [5.9684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgF2]
_chemical_formula_sum '[Ag4 F8]'
_cell_volume [182.2812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
F F1 8 0.1912 0.1989 0.3836 1
]
|
0.0
|
Ricci_MP
|
AgF2
|
15.336
|
15.3389
|
15.2469
|
15.1381
|
mp-2286
|
0
|
1866999549456756.8
|
2730794948225229.0
|
3372827230120306.0
|
4088484678871329.5
|
data_[Li8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0198]
_cell_length_b [6.0198]
_cell_length_c [6.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2Se]
_chemical_formula_sum '[Li8 Se4]'
_cell_volume [218.1422]
_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
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
2.9974019606386504
|
Ricci_MP
|
Li2Se
|
15.2711
|
15.4363
|
15.528
|
15.6116
|
mp-2286
|
1
|
794694499434090.5
|
1720931294573306.0
|
2638562457162030.0
|
3900368189697668.0
|
data_[Li8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0198]
_cell_length_b [6.0198]
_cell_length_c [6.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2Se]
_chemical_formula_sum '[Li8 Se4]'
_cell_volume [218.1422]
_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
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
2.9974019606386504
|
Ricci_MP
|
Li2Se
|
14.9002
|
15.2358
|
15.4214
|
15.5911
|
mp-2287
|
0
|
114468920882860.77
|
226982471485366.5
|
303053337132020.2
|
331180577389021.0
|
data_[Si4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6217]
_cell_length_b [4.6026]
_cell_length_c [5.6273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiRh]
_chemical_formula_sum '[Si4 Rh4]'
_cell_volume [108.3678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2126 0.1471 0.4420 1
Rh Rh1 4 0.2998 0.6437 0.6188 1
]
|
0.0
|
Ricci_MP
|
SiRh
|
14.0587
|
14.356
|
14.4815
|
14.5201
|
mp-2287
|
1
|
104182378964583.02
|
251601088139083.4
|
391118178409112.3
|
495189177678746.4
|
data_[Si4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6217]
_cell_length_b [4.6026]
_cell_length_c [5.6273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiRh]
_chemical_formula_sum '[Si4 Rh4]'
_cell_volume [108.3678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2126 0.1471 0.4420 1
Rh Rh1 4 0.2998 0.6437 0.6188 1
]
|
0.0
|
Ricci_MP
|
SiRh
|
14.0178
|
14.4007
|
14.5923
|
14.6948
|
mp-2288
|
0
|
886798523554810.4
|
1024074768981050.4
|
1115752272678904.0
|
1901097064400355.2
|
data_[Pu4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8831]
_cell_length_b [5.8831]
_cell_length_c [5.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuSe]
_chemical_formula_sum '[Pu4 Se4]'
_cell_volume [203.6169]
_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
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuSe
|
14.9478
|
15.0103
|
15.0476
|
15.279
|
mp-2288
|
1
|
899993349899621.0
|
1018319806605856.6
|
1104329174093348.6
|
1895143448341613.5
|
data_[Pu4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8831]
_cell_length_b [5.8831]
_cell_length_c [5.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuSe]
_chemical_formula_sum '[Pu4 Se4]'
_cell_volume [203.6169]
_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
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuSe
|
14.9542
|
15.0079
|
15.0431
|
15.2776
|
mp-2289
|
0
|
588341480329264.1
|
1911147213803138.5
|
3252556007258193.0
|
3943983064123689.5
|
data_[Ce2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2369]
_cell_length_b [4.2369]
_cell_length_c [11.3565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CeAl4]
_chemical_formula_sum '[Ce2 Al8]'
_cell_volume [203.8682]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3893 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
CeAl4
|
14.7696
|
15.2813
|
15.5122
|
15.5959
|
mp-2289
|
1
|
571620160907124.6
|
1919026281028078.0
|
3297969553356342.0
|
4027040303067517.5
|
data_[Ce2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2369]
_cell_length_b [4.2369]
_cell_length_c [11.3565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CeAl4]
_chemical_formula_sum '[Ce2 Al8]'
_cell_volume [203.8682]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3893 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
CeAl4
|
14.7571
|
15.2831
|
15.5182
|
15.605
|
mp-2290
|
0
|
322346114568061.06
|
541815073439810.3
|
490128781557324.06
|
194865825940667.4
|
data_[Nd8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6755]
_cell_length_b [7.6755]
_cell_length_c [7.6755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdRh2]
_chemical_formula_sum '[Nd8 Rh16]'
_cell_volume [452.1922]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdRh2
|
14.5083
|
14.7339
|
14.6903
|
14.2897
|
mp-2290
|
1
|
382003820776456.8
|
568961219166086.2
|
476794298616198.3
|
172446557537812.62
|
data_[Nd8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6755]
_cell_length_b [7.6755]
_cell_length_c [7.6755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdRh2]
_chemical_formula_sum '[Nd8 Rh16]'
_cell_volume [452.1922]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdRh2
|
14.5821
|
14.7551
|
14.6783
|
14.2367
|
mp-2291
|
0
|
65070255828333.87
|
282157527540032.44
|
581884056968757.9
|
1187312018825709.0
|
data_[Si8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4455]
_cell_length_b [5.4455]
_cell_length_c [5.4455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Si2Ni]
_chemical_formula_sum '[Si8 Ni4]'
_cell_volume [161.4824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Si2Ni
|
13.8134
|
14.4505
|
14.7648
|
15.0746
|
mp-2291
|
1
|
45792245311531.76
|
286883724286579.44
|
598908757498565.9
|
1224642120585676.0
|
data_[Si8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4455]
_cell_length_b [5.4455]
_cell_length_c [5.4455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Si2Ni]
_chemical_formula_sum '[Si8 Ni4]'
_cell_volume [161.4824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Si2Ni
|
13.6608
|
14.4577
|
14.7774
|
15.088
|
mp-2292
|
0
|
397200701622971.75
|
446777272277983.5
|
404485095247748.25
|
346365777434938.8
|
data_[La32O48]
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 [Ia-3]
_cell_length_a [11.4019]
_cell_length_b [11.4019]
_cell_length_c [11.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [La2O3]
_chemical_formula_sum '[La32 O48]'
_cell_volume [1482.2685]
_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
[
La La0 24 0.0000 0.2500 0.4710 1
La La1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1108 0.1481 0.6214 1
]
|
3.5319968079522104
|
Ricci_MP
|
La2O3
|
14.599
|
14.6501
|
14.6069
|
14.5395
|
mp-2292
|
1
|
299013868850745.9
|
620372221380717.0
|
847077035617244.0
|
975727762582704.6
|
data_[La32O48]
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 [Ia-3]
_cell_length_a [11.4019]
_cell_length_b [11.4019]
_cell_length_c [11.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [La2O3]
_chemical_formula_sum '[La32 O48]'
_cell_volume [1482.2685]
_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
[
La La0 24 0.0000 0.2500 0.4710 1
La La1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1108 0.1481 0.6214 1
]
|
3.5319968079522104
|
Ricci_MP
|
La2O3
|
14.4757
|
14.7927
|
14.9279
|
14.9893
|
mp-2294
|
0
|
226027311922657.0
|
626351563054487.5
|
1143947784461164.2
|
1971199605532724.8
|
data_[Al6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3002]
_cell_length_b [4.3002]
_cell_length_c [7.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al3Ir]
_chemical_formula_sum '[Al6 Ir2]'
_cell_volume [124.8444]
_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
[
Al Al0 4 0.3333 0.6667 0.5791 1
Al Al1 2 0.0000 0.0000 0.2500 1
Ir Ir2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Al3Ir
|
14.3542
|
14.7968
|
15.0584
|
15.2947
|
mp-2294
|
1
|
212042732283632.03
|
593497273745040.5
|
1096935891756348.0
|
1911631818427652.0
|
data_[Al6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3002]
_cell_length_b [4.3002]
_cell_length_c [7.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al3Ir]
_chemical_formula_sum '[Al6 Ir2]'
_cell_volume [124.8444]
_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
[
Al Al0 4 0.3333 0.6667 0.5791 1
Al Al1 2 0.0000 0.0000 0.2500 1
Ir Ir2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Al3Ir
|
14.3264
|
14.7734
|
15.0402
|
15.2814
|
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