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-1291
|
0
|
1265187631927492.5
|
2453328237207332.5
|
2922727346391278.5
|
2549064486085950.5
|
data_[Er1In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6344]
_cell_length_b [4.6344]
_cell_length_c [4.6344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErIn3]
_chemical_formula_sum '[Er1 In3]'
_cell_volume [99.5351]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.0000 0.0000 0.0000 1
In In1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErIn3
|
15.1022
|
15.3898
|
15.4658
|
15.4064
|
mp-1291
|
1
|
1238556924991567.0
|
2513527995363434.0
|
3001917363271371.0
|
2589506604353244.0
|
data_[Er1In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6344]
_cell_length_b [4.6344]
_cell_length_c [4.6344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErIn3]
_chemical_formula_sum '[Er1 In3]'
_cell_volume [99.5351]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.0000 0.0000 0.0000 1
In In1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErIn3
|
15.0929
|
15.4003
|
15.4774
|
15.4132
|
mp-1294
|
0
|
67282067387826.38
|
123657758465450.36
|
746791348841561.8
|
1458225150553766.8
|
data_[Y8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1288]
_cell_length_b [7.1288]
_cell_length_c [7.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YCo2]
_chemical_formula_sum '[Y8 Co16]'
_cell_volume [362.2878]
_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
[
Y Y0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YCo2
|
13.8279
|
14.0922
|
14.8732
|
15.1638
|
mp-1294
|
1
|
52748022681869.57
|
147878905955844.12
|
794587556689672.6
|
1508097487596193.2
|
data_[Y8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1288]
_cell_length_b [7.1288]
_cell_length_c [7.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YCo2]
_chemical_formula_sum '[Y8 Co16]'
_cell_volume [362.2878]
_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
[
Y Y0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YCo2
|
13.7222
|
14.1699
|
14.9001
|
15.1784
|
mp-1295
|
0
|
36643759130309.94
|
80211066459938.3
|
69865146674796.74
|
3989593011306.2095
|
data_[Yb16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.4491]
_cell_length_b [9.4491]
_cell_length_c [9.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Yb4Sb3]
_chemical_formula_sum '[Yb16 Sb12]'
_cell_volume [843.6756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 16 0.0750 0.0750 0.0750 1
Sb Sb1 12 0.0000 0.2500 0.3750 1
]
|
0.0
|
Ricci_MP
|
Yb4Sb3
|
13.564
|
13.9042
|
13.8443
|
12.6009
|
mp-1295
|
1
|
7351846747977.604
|
31122592254144.496
|
28481858447106.94
|
146010939360.39703
|
data_[Yb16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.4491]
_cell_length_b [9.4491]
_cell_length_c [9.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Yb4Sb3]
_chemical_formula_sum '[Yb16 Sb12]'
_cell_volume [843.6756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 16 0.0750 0.0750 0.0750 1
Sb Sb1 12 0.0000 0.2500 0.3750 1
]
|
0.0
|
Ricci_MP
|
Yb4Sb3
|
12.8664
|
13.4931
|
13.4546
|
11.1644
|
mp-1298
|
0
|
239690418505899.88
|
349271477878343.7
|
488798425006208.8
|
680704691605630.4
|
data_[K1Au5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.7959]
_cell_length_b [5.7959]
_cell_length_c [4.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [KAu5]
_chemical_formula_sum '[K1 Au5]'
_cell_volume [133.6050]
_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
[
K K0 1 0.0000 0.0000 0.0000 1
Au Au1 3 0.0000 0.5000 0.5000 1
Au Au2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
KAu5
|
14.3797
|
14.5432
|
14.6891
|
14.833
|
mp-1298
|
1
|
190912514285126.38
|
332974565097539.25
|
487600436507602.56
|
710256425787089.5
|
data_[K1Au5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.7959]
_cell_length_b [5.7959]
_cell_length_c [4.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [KAu5]
_chemical_formula_sum '[K1 Au5]'
_cell_volume [133.6050]
_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
[
K K0 1 0.0000 0.0000 0.0000 1
Au Au1 3 0.0000 0.5000 0.5000 1
Au Au2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
KAu5
|
14.2808
|
14.5224
|
14.6881
|
14.8514
|
mp-1299
|
0
|
51791689943023.19
|
155630550193946.97
|
317244985650462.4
|
668553807471140.6
|
data_[Si2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9827]
_cell_length_b [3.9827]
_cell_length_c [5.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SiPt2]
_chemical_formula_sum '[Si2 Pt4]'
_cell_volume [94.9908]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1
Pt Pt1 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SiPt2
|
13.7143
|
14.1921
|
14.5014
|
14.8251
|
mp-1299
|
1
|
50662342918225.44
|
142462736087051.0
|
291400311883020.3
|
621843464519576.0
|
data_[Si2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9827]
_cell_length_b [3.9827]
_cell_length_c [5.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SiPt2]
_chemical_formula_sum '[Si2 Pt4]'
_cell_volume [94.9908]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1
Pt Pt1 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SiPt2
|
13.7047
|
14.1537
|
14.4645
|
14.7937
|
mp-1301
|
0
|
78422901900025.56
|
92517205879027.72
|
103651019320805.14
|
134460884663387.69
|
data_[Yb12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7017]
_cell_length_b [6.7017]
_cell_length_c [20.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Yb2S3]
_chemical_formula_sum '[Yb12 S18]'
_cell_volume [807.0950]
_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
[
Yb Yb0 12 0.0000 0.0000 0.1514 1
S S1 18 0.0000 0.2861 0.7500 1
]
|
0.0
|
Ricci_MP
|
Yb2S3
|
13.8944
|
13.9662
|
14.0156
|
14.1286
|
mp-1301
|
1
|
60523520869962.695
|
75860492430687.33
|
94036616893362.0
|
130130023193796.2
|
data_[Yb12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7017]
_cell_length_b [6.7017]
_cell_length_c [20.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Yb2S3]
_chemical_formula_sum '[Yb12 S18]'
_cell_volume [807.0950]
_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
[
Yb Yb0 12 0.0000 0.0000 0.1514 1
S S1 18 0.0000 0.2861 0.7500 1
]
|
0.0
|
Ricci_MP
|
Yb2S3
|
13.7819
|
13.88
|
13.9733
|
14.1144
|
mp-1306
|
0
|
225818204679240.4
|
512791778299751.0
|
968239814341285.2
|
1900144961438692.0
|
data_[Th2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.5183]
_cell_length_b [6.5183]
_cell_length_c [4.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ThAl3]
_chemical_formula_sum '[Th2 Al6]'
_cell_volume [170.6881]
_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 0.3333 0.6667 0.2500 1
Al Al1 6 0.1406 0.2812 0.7500 1
]
|
0.0
|
Ricci_MP
|
ThAl3
|
14.3538
|
14.7099
|
14.986
|
15.2788
|
mp-1306
|
1
|
206730947612406.72
|
477487251858738.4
|
899545601298440.0
|
1792762211986732.8
|
data_[Th2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.5183]
_cell_length_b [6.5183]
_cell_length_c [4.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ThAl3]
_chemical_formula_sum '[Th2 Al6]'
_cell_volume [170.6881]
_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 0.3333 0.6667 0.2500 1
Al Al1 6 0.1406 0.2812 0.7500 1
]
|
0.0
|
Ricci_MP
|
ThAl3
|
14.3154
|
14.679
|
14.954
|
15.2535
|
mp-1307
|
0
|
791624795235270.4
|
654358399127454.5
|
800684054490937.0
|
1020718920379170.6
|
data_[Li8Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.2584]
_cell_length_b [6.2584]
_cell_length_c [6.2584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiGa]
_chemical_formula_sum '[Li8 Ga8]'
_cell_volume [245.1306]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.5000 1
Ga Ga1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LiGa
|
14.8985
|
14.8158
|
14.9035
|
15.0089
|
mp-1307
|
1
|
1242988674254177.0
|
1216467117096929.5
|
1460181821495561.0
|
1843298010094421.5
|
data_[Li8Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.2584]
_cell_length_b [6.2584]
_cell_length_c [6.2584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiGa]
_chemical_formula_sum '[Li8 Ga8]'
_cell_volume [245.1306]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.5000 1
Ga Ga1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LiGa
|
15.0945
|
15.0851
|
15.1644
|
15.2656
|
mp-1310
|
0
|
412303948440277.44
|
789191798902895.4
|
836691556342980.1
|
470637719229480.0
|
data_[Tb8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5740]
_cell_length_b [7.5740]
_cell_length_c [7.5740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbRh2]
_chemical_formula_sum '[Tb8 Rh16]'
_cell_volume [434.4830]
_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 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TbRh2
|
14.6152
|
14.8972
|
14.9226
|
14.6727
|
mp-1310
|
1
|
441917938233538.3
|
797449692764959.4
|
809986932107709.6
|
434537256629645.7
|
data_[Tb8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5740]
_cell_length_b [7.5740]
_cell_length_c [7.5740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbRh2]
_chemical_formula_sum '[Tb8 Rh16]'
_cell_volume [434.4830]
_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 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TbRh2
|
14.6453
|
14.9017
|
14.9085
|
14.638
|
mp-1311
|
0
|
68841379833020.73
|
67591734845473.24
|
81054698340707.47
|
132442492851444.31
|
data_[Cr10S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.9449]
_cell_length_b [5.9449]
_cell_length_c [11.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cr5S6]
_chemical_formula_sum '[Cr10 S12]'
_cell_volume [350.7727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.3333 0.6667 0.9957 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.2500 1
Cr Cr3 2 0.3333 0.6667 0.2500 1
S S4 12 0.0073 0.3393 0.3763 1
]
|
0.0
|
Ricci_MP
|
Cr5S6
|
13.8378
|
13.8299
|
13.9088
|
14.122
|
mp-1311
|
1
|
73318755675008.44
|
70992733036353.7
|
84229261121128.22
|
134675316688164.3
|
data_[Cr10S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.9449]
_cell_length_b [5.9449]
_cell_length_c [11.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cr5S6]
_chemical_formula_sum '[Cr10 S12]'
_cell_volume [350.7727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.3333 0.6667 0.9957 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.2500 1
Cr Cr3 2 0.3333 0.6667 0.2500 1
S S4 12 0.0073 0.3393 0.3763 1
]
|
0.0
|
Ricci_MP
|
Cr5S6
|
13.8652
|
13.8512
|
13.9255
|
14.1293
|
mp-1314
|
0
|
142512936287864.47
|
245505091106866.75
|
335522057475891.6
|
386558542025830.8
|
data_[Li96Si56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5312]
_cell_length_b [19.6227]
_cell_length_c [14.3127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li12Si7]
_chemical_formula_sum '[Li96 Si56]'
_cell_volume [2396.0231]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0037 0.1250 0.9724 1
Li Li1 8 0.1088 0.1872 0.6566 1
Li Li2 8 0.1229 0.1656 0.3404 1
Li Li3 8 0.1282 0.1451 0.1388 1
Li Li4 8 0.1295 0.0316 0.2563 1
Li Li5 8 0.1296 0.5278 0.4343 1
Li Li6 8 0.1304 0.6127 0.2365 1
Li Li7 8 0.1331 0.5049 0.0674 1
Li Li8 8 0.1374 0.1889 0.8374 1
Li Li9 8 0.1379 0.6714 0.4778 1
Li Li10 8 0.1576 0.1117 0.5051 1
Li Li11 4 0.1131 0.7500 0.8688 1
Li Li12 4 0.1618 0.7500 0.6659 1
Si Si13 8 0.1065 0.5650 0.6140 1
Si Si14 8 0.1178 0.0506 0.6664 1
Si Si15 8 0.1199 0.0531 0.8314 1
Si Si16 8 0.1239 0.6322 0.7520 1
Si Si17 8 0.1311 0.5608 0.8858 1
Si Si18 4 0.1157 0.2500 0.0078 1
Si Si19 4 0.1223 0.2500 0.4880 1
Si Si20 4 0.1282 0.7500 0.2355 1
Si Si21 4 0.1330 0.7500 0.0696 1
]
|
0.0
|
Ricci_MP
|
Li12Si7
|
14.1539
|
14.3901
|
14.5257
|
14.5872
|
mp-1314
|
1
|
12119465994433.764
|
42962826658836.41
|
119242450988932.14
|
238172223958349.0
|
data_[Li96Si56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5312]
_cell_length_b [19.6227]
_cell_length_c [14.3127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li12Si7]
_chemical_formula_sum '[Li96 Si56]'
_cell_volume [2396.0231]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0037 0.1250 0.9724 1
Li Li1 8 0.1088 0.1872 0.6566 1
Li Li2 8 0.1229 0.1656 0.3404 1
Li Li3 8 0.1282 0.1451 0.1388 1
Li Li4 8 0.1295 0.0316 0.2563 1
Li Li5 8 0.1296 0.5278 0.4343 1
Li Li6 8 0.1304 0.6127 0.2365 1
Li Li7 8 0.1331 0.5049 0.0674 1
Li Li8 8 0.1374 0.1889 0.8374 1
Li Li9 8 0.1379 0.6714 0.4778 1
Li Li10 8 0.1576 0.1117 0.5051 1
Li Li11 4 0.1131 0.7500 0.8688 1
Li Li12 4 0.1618 0.7500 0.6659 1
Si Si13 8 0.1065 0.5650 0.6140 1
Si Si14 8 0.1178 0.0506 0.6664 1
Si Si15 8 0.1199 0.0531 0.8314 1
Si Si16 8 0.1239 0.6322 0.7520 1
Si Si17 8 0.1311 0.5608 0.8858 1
Si Si18 4 0.1157 0.2500 0.0078 1
Si Si19 4 0.1223 0.2500 0.4880 1
Si Si20 4 0.1282 0.7500 0.2355 1
Si Si21 4 0.1330 0.7500 0.0696 1
]
|
0.0
|
Ricci_MP
|
Li12Si7
|
13.0835
|
13.6331
|
14.0764
|
14.3769
|
mp-1315
|
0
|
2118220542920575.2
|
3045195573995786.5
|
3762851870109721.5
|
4612577728325192.0
|
data_[Mg4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2290]
_cell_length_b [5.2290]
_cell_length_c [5.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgS]
_chemical_formula_sum '[Mg4 S4]'
_cell_volume [142.9740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
2.7919015897279302
|
Ricci_MP
|
MgS
|
15.326
|
15.4836
|
15.5755
|
15.6639
|
mp-1315
|
1
|
724433057318289.0
|
1602800282175549.0
|
2478527656181464.5
|
3679892839949621.5
|
data_[Mg4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2290]
_cell_length_b [5.2290]
_cell_length_c [5.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgS]
_chemical_formula_sum '[Mg4 S4]'
_cell_volume [142.9740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
2.7919015897279302
|
Ricci_MP
|
MgS
|
14.86
|
15.2049
|
15.3942
|
15.5658
|
mp-1317
|
0
|
1207483968337272.5
|
1879743161774096.8
|
2363349606912565.0
|
2024527831617956.8
|
data_[Co8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.1152]
_cell_length_b [9.1152]
_cell_length_c [9.1152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CoSb3]
_chemical_formula_sum '[Co8 Sb24]'
_cell_volume [757.3599]
_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
[
Co Co0 8 0.2500 0.2500 0.2500 1
Sb Sb1 24 0.0000 0.3333 0.1595 1
]
|
0.16510507157055
|
Ricci_MP
|
CoSb3
|
15.0819
|
15.2741
|
15.3735
|
15.3063
|
mp-1317
|
1
|
1417796048688703.2
|
2533328616718679.5
|
2869130412609540.0
|
1504756247739001.0
|
data_[Co8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.1152]
_cell_length_b [9.1152]
_cell_length_c [9.1152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [CoSb3]
_chemical_formula_sum '[Co8 Sb24]'
_cell_volume [757.3599]
_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
[
Co Co0 8 0.2500 0.2500 0.2500 1
Sb Sb1 24 0.0000 0.3333 0.1595 1
]
|
0.16510507157055
|
Ricci_MP
|
CoSb3
|
15.1516
|
15.4037
|
15.4578
|
15.1775
|
mp-1319
|
0
|
119218107430056.38
|
181063204600149.2
|
657785662248730.9
|
1649580317566978.8
|
data_[Zr2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7359]
_cell_length_b [3.7359]
_cell_length_c [8.1557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrTe]
_chemical_formula_sum '[Zr2 Te2]'
_cell_volume [98.5803]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3333 0.6667 0.2500 1
Te Te1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrTe
|
14.0763
|
14.2578
|
14.8181
|
15.2174
|
mp-1319
|
1
|
8072568265664.401
|
163775819373519.62
|
826055024723174.4
|
1908570725940228.0
|
data_[Zr2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7359]
_cell_length_b [3.7359]
_cell_length_c [8.1557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrTe]
_chemical_formula_sum '[Zr2 Te2]'
_cell_volume [98.5803]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3333 0.6667 0.2500 1
Te Te1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrTe
|
12.907
|
14.2142
|
14.917
|
15.2807
|
mp-1323
|
0
|
444380040855021.94
|
408092850253872.8
|
348833163761116.06
|
287025431459091.9
|
data_[Al16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [10.3266]
_cell_length_b [10.3266]
_cell_length_c [7.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [AlF3]
_chemical_formula_sum '[Al16 F48]'
_cell_volume [775.8778]
_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
[
Al Al0 8 0.0000 0.1636 0.3284 1
Al Al1 4 0.2500 0.2500 0.0000 1
Al Al2 2 0.0000 0.5000 0.4123 1
Al Al3 2 0.0000 0.5000 0.9093 1
F F4 16 0.1278 0.1981 0.1630 1
F F5 8 0.0000 0.3264 0.4108 1
F F6 8 0.1234 0.1234 0.5000 1
F F7 8 0.1287 0.3713 0.9093 1
F F8 4 0.0000 0.0000 0.2449 1
F F9 2 0.0000 0.5000 0.1586 1
F F10 2 0.0000 0.5000 0.6621 1
]
|
7.308501825361069
|
Ricci_MP
|
AlF3
|
14.6478
|
14.6108
|
14.5426
|
14.4579
|
mp-1323
|
1
|
340812508787132.3
|
811150470608151.1
|
1314774954775881.8
|
2004824579140859.2
|
data_[Al16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [10.3266]
_cell_length_b [10.3266]
_cell_length_c [7.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [AlF3]
_chemical_formula_sum '[Al16 F48]'
_cell_volume [775.8778]
_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
[
Al Al0 8 0.0000 0.1636 0.3284 1
Al Al1 4 0.2500 0.2500 0.0000 1
Al Al2 2 0.0000 0.5000 0.4123 1
Al Al3 2 0.0000 0.5000 0.9093 1
F F4 16 0.1278 0.1981 0.1630 1
F F5 8 0.0000 0.3264 0.4108 1
F F6 8 0.1234 0.1234 0.5000 1
F F7 8 0.1287 0.3713 0.9093 1
F F8 4 0.0000 0.0000 0.2449 1
F F9 2 0.0000 0.5000 0.1586 1
F F10 2 0.0000 0.5000 0.6621 1
]
|
7.308501825361069
|
Ricci_MP
|
AlF3
|
14.5325
|
14.9091
|
15.1189
|
15.3021
|
mp-1326
|
0
|
3544564242161448.5
|
6165166967011117.0
|
7875225342870781.0
|
9051531498503504.0
|
data_[Nb6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.3346]
_cell_length_b [5.3346]
_cell_length_c [5.3346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Sn]
_chemical_formula_sum '[Nb6 Sn2]'
_cell_volume [151.8128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Sn
|
15.5496
|
15.7899
|
15.8963
|
15.9567
|
mp-1326
|
1
|
3609993183678048.0
|
6258672078850132.0
|
7976643074690029.0
|
9132731904698392.0
|
data_[Nb6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.3346]
_cell_length_b [5.3346]
_cell_length_c [5.3346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Sn]
_chemical_formula_sum '[Nb6 Sn2]'
_cell_volume [151.8128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Sn
|
15.5575
|
15.7965
|
15.9018
|
15.9606
|
mp-1328
|
0
|
1360516372163922.5
|
2670599725610048.5
|
3389974515597067.5
|
3595590818025234.0
|
data_[Sr8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7805]
_cell_length_b [7.7805]
_cell_length_c [7.7805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrRh2]
_chemical_formula_sum '[Sr8 Rh16]'
_cell_volume [470.9985]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.5000 1
Rh Rh1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SrRh2
|
15.1337
|
15.4266
|
15.5302
|
15.5558
|
mp-1328
|
1
|
1306642694166075.5
|
2589824605370681.0
|
3308032261532012.0
|
3528223569657745.0
|
data_[Sr8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7805]
_cell_length_b [7.7805]
_cell_length_c [7.7805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrRh2]
_chemical_formula_sum '[Sr8 Rh16]'
_cell_volume [470.9985]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.5000 1
Rh Rh1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SrRh2
|
15.1162
|
15.4133
|
15.5196
|
15.5476
|
mp-1329
|
0
|
32298841480863.438
|
99360898468672.69
|
147660447422318.16
|
158277812203785.66
|
data_[La2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5597]
_cell_length_b [4.5597]
_cell_length_c [9.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaTe2]
_chemical_formula_sum '[La2 Te4]'
_cell_volume [193.1828]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.7256 1
Te Te1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.3665 1
]
|
0.0
|
Ricci_MP
|
LaTe2
|
13.5092
|
13.9972
|
14.1693
|
14.1994
|
mp-1329
|
1
|
69562895335566.02
|
124750715073266.0
|
164801283658747.28
|
183410211030490.84
|
data_[La2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5597]
_cell_length_b [4.5597]
_cell_length_c [9.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaTe2]
_chemical_formula_sum '[La2 Te4]'
_cell_volume [193.1828]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.7256 1
Te Te1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.3665 1
]
|
0.0
|
Ricci_MP
|
LaTe2
|
13.8424
|
14.096
|
14.217
|
14.2634
|
mp-1330
|
0
|
1999961231355663.2
|
2947082991962731.5
|
3683036237366391.0
|
4551134441158090.0
|
data_[Al4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0690]
_cell_length_b [4.0690]
_cell_length_c [4.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AlN]
_chemical_formula_sum '[Al4 N4]'
_cell_volume [67.3712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
4.4488027529633305
|
Ricci_MP
|
AlN
|
15.301
|
15.4694
|
15.5662
|
15.6581
|
mp-1330
|
1
|
753873016300907.0
|
1642128992121096.8
|
2520252335186652.0
|
3723297974412477.5
|
data_[Al4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0690]
_cell_length_b [4.0690]
_cell_length_c [4.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AlN]
_chemical_formula_sum '[Al4 N4]'
_cell_volume [67.3712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
4.4488027529633305
|
Ricci_MP
|
AlN
|
14.8773
|
15.2154
|
15.4014
|
15.5709
|
mp-1331
|
0
|
135937500360550.06
|
337374775723483.6
|
433441115686093.2
|
477538780369916.7
|
data_[Y1Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9685]
_cell_length_b [4.9685]
_cell_length_c [3.4947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YCd2]
_chemical_formula_sum '[Y1 Cd2]'
_cell_volume [74.7121]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
YCd2
|
14.1333
|
14.5281
|
14.6369
|
14.679
|
mp-1331
|
1
|
141797096281966.53
|
328524420913040.25
|
416193779500438.8
|
456757330335185.7
|
data_[Y1Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9685]
_cell_length_b [4.9685]
_cell_length_c [3.4947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YCd2]
_chemical_formula_sum '[Y1 Cd2]'
_cell_volume [74.7121]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
YCd2
|
14.1517
|
14.5166
|
14.6193
|
14.6597
|
mp-1332
|
0
|
32348557802141.62
|
71498435931197.55
|
106832065102205.94
|
140513178689664.58
|
data_[Si12Mo20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.6918]
_cell_length_b [9.6918]
_cell_length_c [4.9356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Si3Mo5]
_chemical_formula_sum '[Si12 Mo20]'
_cell_volume [463.6082]
_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 0.1674 0.3326 0.5000 1
Si Si1 4 0.0000 0.0000 0.2500 1
Mo Mo2 16 0.0765 0.2239 0.0000 1
Mo Mo3 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Si3Mo5
|
13.5099
|
13.8543
|
14.0287
|
14.1477
|
mp-1332
|
1
|
29224483793361.12
|
68417995716445.2
|
104225707598783.48
|
139197844411382.23
|
data_[Si12Mo20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.6918]
_cell_length_b [9.6918]
_cell_length_c [4.9356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Si3Mo5]
_chemical_formula_sum '[Si12 Mo20]'
_cell_volume [463.6082]
_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 0.1674 0.3326 0.5000 1
Si Si1 4 0.0000 0.0000 0.2500 1
Mo Mo2 16 0.0765 0.2239 0.0000 1
Mo Mo3 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Si3Mo5
|
13.4657
|
13.8352
|
14.018
|
14.1436
|
mp-1334
|
0
|
40902217912761.81
|
35604117518370.91
|
109676800002426.88
|
357277718141667.2
|
data_[Y6C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6158]
_cell_length_b [3.6158]
_cell_length_c [18.4127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y2C]
_chemical_formula_sum '[Y6 C3]'
_cell_volume [208.4789]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0000 0.0000 0.2601 1
C C1 3 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Y2C
|
13.6117
|
13.5515
|
14.0401
|
14.553
|
mp-1334
|
1
|
38339024119615.27
|
37861484512416.75
|
123575279374836.84
|
383544103505957.7
|
data_[Y6C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6158]
_cell_length_b [3.6158]
_cell_length_c [18.4127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y2C]
_chemical_formula_sum '[Y6 C3]'
_cell_volume [208.4789]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0000 0.0000 0.2601 1
C C1 3 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Y2C
|
13.5836
|
13.5782
|
14.0919
|
14.5838
|
mp-1336
|
0
|
208825753633590.03
|
661624566176717.4
|
1326393371517022.8
|
2346498405837029.0
|
data_[Pd2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [3.0960]
_cell_length_b [3.0960]
_cell_length_c [5.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [PdO]
_chemical_formula_sum '[Pd2 O2]'
_cell_volume [52.1640]
_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
[
Pd Pd0 2 0.0000 0.5000 0.5000 1
O O1 2 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
PdO
|
14.3198
|
14.8206
|
15.1227
|
15.3704
|
mp-1336
|
1
|
145638856717475.34
|
623104328871249.1
|
1284035318530919.0
|
2279802515618901.0
|
data_[Pd2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [3.0960]
_cell_length_b [3.0960]
_cell_length_c [5.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [PdO]
_chemical_formula_sum '[Pd2 O2]'
_cell_volume [52.1640]
_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
[
Pd Pd0 2 0.0000 0.5000 0.5000 1
O O1 2 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
PdO
|
14.1633
|
14.7946
|
15.1086
|
15.3579
|
mp-1337
|
0
|
72731183917741.73
|
157085887174930.9
|
280202927087019.84
|
517661485705283.5
|
data_[Mo4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1572]
_cell_length_b [3.3312]
_cell_length_c [7.7815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoAs2]
_chemical_formula_sum '[Mo4 As8]'
_cell_volume [207.2436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.1534 0.5000 0.7015 1
As As1 4 0.0975 0.0000 0.3937 1
As As2 4 0.1463 0.5000 0.0325 1
]
|
0.0
|
Ricci_MP
|
MoAs2
|
13.8617
|
14.1961
|
14.4475
|
14.714
|
mp-1337
|
1
|
73944531226759.2
|
173545194690250.16
|
315985840943102.44
|
573671001491833.9
|
data_[Mo4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1572]
_cell_length_b [3.3312]
_cell_length_c [7.7815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoAs2]
_chemical_formula_sum '[Mo4 As8]'
_cell_volume [207.2436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.1534 0.5000 0.7015 1
As As1 4 0.0975 0.0000 0.3937 1
As As2 4 0.1463 0.5000 0.0325 1
]
|
0.0
|
Ricci_MP
|
MoAs2
|
13.8689
|
14.2394
|
14.4997
|
14.7587
|
mp-1339
|
0
|
21329385309811.406
|
1041515544675.4088
|
2587571993435.891
|
32543126337203.324
|
data_[Nb1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9314]
_cell_length_b [3.9314]
_cell_length_c [3.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NbIr3]
_chemical_formula_sum '[Nb1 Ir3]'
_cell_volume [60.7651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Ir Ir1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbIr3
|
13.329
|
12.0177
|
12.4129
|
13.5125
|
mp-1339
|
1
|
16403137942724.377
|
733910670739.0514
|
1740487215283.5403
|
26950030392872.89
|
data_[Nb1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9314]
_cell_length_b [3.9314]
_cell_length_c [3.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NbIr3]
_chemical_formula_sum '[Nb1 Ir3]'
_cell_volume [60.7651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Ir Ir1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbIr3
|
13.2149
|
11.8656
|
12.2407
|
13.4306
|
mp-1340
|
0
|
973023221832281.6
|
1446725385317415.2
|
1654712204514896.0
|
1745327930745649.2
|
data_[Ga8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.8115]
_cell_length_b [11.9939]
_cell_length_c [6.7699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga2Se3]
_chemical_formula_sum '[Ga8 Se12]'
_cell_volume [524.2904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0011 0.4149 0.4990 1
Ga Ga1 4 0.4681 0.2511 0.4949 1
Se Se2 4 0.3376 0.0780 0.6134 1
Se Se3 4 0.3557 0.2572 0.1075 1
Se Se4 4 0.3672 0.4141 0.6376 1
]
|
1.03759727796566
|
Ricci_MP
|
Ga2Se3
|
14.9881
|
15.1604
|
15.2187
|
15.2419
|
mp-1340
|
1
|
160771424943807.6
|
509677614381425.0
|
1042059742312062.4
|
2024261276917140.8
|
data_[Ga8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.8115]
_cell_length_b [11.9939]
_cell_length_c [6.7699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga2Se3]
_chemical_formula_sum '[Ga8 Se12]'
_cell_volume [524.2904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0011 0.4149 0.4990 1
Ga Ga1 4 0.4681 0.2511 0.4949 1
Se Se2 4 0.3376 0.0780 0.6134 1
Se Se3 4 0.3557 0.2572 0.1075 1
Se Se4 4 0.3672 0.4141 0.6376 1
]
|
1.03759727796566
|
Ricci_MP
|
Ga2Se3
|
14.2062
|
14.7073
|
15.0179
|
15.3063
|
mp-1341
|
0
|
591538834287552.8
|
1056218112961593.2
|
1268215849105852.0
|
1322786451964166.2
|
data_[Te8Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7547]
_cell_length_b [12.5853]
_cell_length_c [7.8328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Te2Rh3]
_chemical_formula_sum '[Te8 Rh12]'
_cell_volume [370.1312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.2530 0.2500 1
Rh Rh2 8 0.0000 0.3387 0.5598 1
Rh Rh3 4 0.0000 0.4639 0.2500 1
]
|
0.0
|
Ricci_MP
|
Te2Rh3
|
14.772
|
15.0238
|
15.1032
|
15.1215
|
mp-1341
|
1
|
611908006539161.8
|
1084924186386584.0
|
1295022889485015.0
|
1342176748752631.2
|
data_[Te8Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7547]
_cell_length_b [12.5853]
_cell_length_c [7.8328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Te2Rh3]
_chemical_formula_sum '[Te8 Rh12]'
_cell_volume [370.1312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.2530 0.2500 1
Rh Rh2 8 0.0000 0.3387 0.5598 1
Rh Rh3 4 0.0000 0.4639 0.2500 1
]
|
0.0
|
Ricci_MP
|
Te2Rh3
|
14.7867
|
15.0354
|
15.1123
|
15.1278
|
mp-1342
|
0
|
2292244684816597.0
|
3789412525302938.5
|
4883417121723565.0
|
5733676488541003.0
|
data_[Ba4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6149]
_cell_length_b [5.6149]
_cell_length_c [5.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba4 O4]'
_cell_volume [177.0200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
2.09059619919608
|
Ricci_MP
|
BaO
|
15.3603
|
15.5786
|
15.6887
|
15.7584
|
mp-1342
|
1
|
1046945296637589.6
|
2057562236935220.8
|
2980443642030578.0
|
4176126991258957.5
|
data_[Ba4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6149]
_cell_length_b [5.6149]
_cell_length_c [5.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba4 O4]'
_cell_volume [177.0200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
2.09059619919608
|
Ricci_MP
|
BaO
|
15.0199
|
15.3134
|
15.4743
|
15.6208
|
mp-1343
|
0
|
25451887947457.31
|
56044548532147.18
|
52076948754675.59
|
686924018951.7983
|
data_[Nd8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3028]
_cell_length_b [7.3028]
_cell_length_c [7.3028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdNi2]
_chemical_formula_sum '[Nd8 Ni16]'
_cell_volume [389.4670]
_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 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NdNi2
|
13.4057
|
13.7485
|
13.7166
|
11.8369
|
mp-1343
|
1
|
46180798871821.71
|
71691076994301.95
|
55662168281546.32
|
199343511276.81528
|
data_[Nd8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3028]
_cell_length_b [7.3028]
_cell_length_c [7.3028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdNi2]
_chemical_formula_sum '[Nd8 Ni16]'
_cell_volume [389.4670]
_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 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NdNi2
|
13.6645
|
13.8555
|
13.7456
|
11.2996
|
mp-1344
|
0
|
897798882891623.9
|
1973280735878224.8
|
2954369380257381.0
|
4116699128967693.5
|
data_[Sm12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.8510]
_cell_length_b [8.8510]
_cell_length_c [8.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Sm3Se4]
_chemical_formula_sum '[Sm12 Se16]'
_cell_volume [693.3943]
_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 12 0.0000 0.2500 0.8750 1
Se Se1 16 0.0737 0.4263 0.5737 1
]
|
0.0
|
Ricci_MP
|
Sm3Se4
|
14.9532
|
15.2952
|
15.4705
|
15.6145
|
mp-1344
|
1
|
850499802172829.6
|
1873475024220736.8
|
2809702109499049.0
|
3929267040518879.0
|
data_[Sm12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.8510]
_cell_length_b [8.8510]
_cell_length_c [8.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Sm3Se4]
_chemical_formula_sum '[Sm12 Se16]'
_cell_volume [693.3943]
_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 12 0.0000 0.2500 0.8750 1
Se Se1 16 0.0737 0.4263 0.5737 1
]
|
0.0
|
Ricci_MP
|
Sm3Se4
|
14.9297
|
15.2726
|
15.4487
|
15.5943
|
mp-1345
|
0
|
592592602062953.9
|
1227627289152880.0
|
1777450595139755.2
|
1845204773682232.0
|
data_[Ca6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6621]
_cell_length_b [7.6621]
_cell_length_c [5.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaP]
_chemical_formula_sum '[Ca6 P6]'
_cell_volume [290.8871]
_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
[
Ca Ca0 3 0.0000 0.3088 0.0000 1
Ca Ca1 3 0.0000 0.6433 0.5000 1
P P2 4 0.3333 0.6667 0.2017 1
P P3 2 0.0000 0.0000 0.3033 1
]
|
0.38959898841555
|
Ricci_MP
|
CaP
|
14.7728
|
15.0891
|
15.2498
|
15.266
|
mp-1345
|
1
|
1244288318174579.0
|
2774225521699465.0
|
4201676593748857.0
|
5120293907050876.0
|
data_[Ca6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6621]
_cell_length_b [7.6621]
_cell_length_c [5.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaP]
_chemical_formula_sum '[Ca6 P6]'
_cell_volume [290.8871]
_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
[
Ca Ca0 3 0.0000 0.3088 0.0000 1
Ca Ca1 3 0.0000 0.6433 0.5000 1
P P2 4 0.3333 0.6667 0.2017 1
P P3 2 0.0000 0.0000 0.3033 1
]
|
0.38959898841555
|
Ricci_MP
|
CaP
|
15.0949
|
15.4431
|
15.6234
|
15.7093
|
mp-1346
|
0
|
1250286326851681.8
|
2381030970715819.0
|
3529628154873690.0
|
4886673297776315.0
|
data_[B36O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3935]
_cell_length_b [5.3935]
_cell_length_c [12.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B6O]
_chemical_formula_sum '[B36 O6]'
_cell_volume [310.3466]
_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
[
B B0 18 0.0166 0.5083 0.3071 1
B B1 18 0.1103 0.2206 0.8874 1
O O2 6 0.0000 0.0000 0.3777 1
]
|
1.93070210763472
|
Ricci_MP
|
B6O
|
15.097
|
15.3768
|
15.5477
|
15.689
|
mp-1346
|
1
|
181530827406571.8
|
472174098091633.0
|
840354443623658.5
|
1442835256987419.0
|
data_[B36O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3935]
_cell_length_b [5.3935]
_cell_length_c [12.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B6O]
_chemical_formula_sum '[B36 O6]'
_cell_volume [310.3466]
_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
[
B B0 18 0.0166 0.5083 0.3071 1
B B1 18 0.1103 0.2206 0.8874 1
O O2 6 0.0000 0.0000 0.3777 1
]
|
1.93070210763472
|
Ricci_MP
|
B6O
|
14.259
|
14.6741
|
14.9245
|
15.1592
|
mp-1347
|
0
|
3524140944125565.0
|
3951330466128809.5
|
2889370776705232.5
|
860394210402785.4
|
data_[Th12P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.6464]
_cell_length_b [8.6464]
_cell_length_c [8.6464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Th3P4]
_chemical_formula_sum '[Th12 P16]'
_cell_volume [646.4006]
_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 12 0.0000 0.2500 0.3750 1
P P1 16 0.0792 0.0792 0.0792 1
]
|
0.26210004933952
|
Ricci_MP
|
Th3P4
|
15.5471
|
15.5967
|
15.4608
|
14.9347
|
mp-1347
|
1
|
369567320567630.8
|
846283839625885.9
|
1183045898117995.2
|
796362012646043.0
|
data_[Th12P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.6464]
_cell_length_b [8.6464]
_cell_length_c [8.6464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Th3P4]
_chemical_formula_sum '[Th12 P16]'
_cell_volume [646.4006]
_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 12 0.0000 0.2500 0.3750 1
P P1 16 0.0792 0.0792 0.0792 1
]
|
0.26210004933952
|
Ricci_MP
|
Th3P4
|
14.5677
|
14.9275
|
15.073
|
14.9011
|
mp-1349
|
0
|
219172725073289.6
|
442045846135124.3
|
535654019473674.7
|
399449391625637.2
|
data_[Sr8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8931]
_cell_length_b [7.8931]
_cell_length_c [7.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrPt2]
_chemical_formula_sum '[Sr8 Pt16]'
_cell_volume [491.7464]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SrPt2
|
14.3408
|
14.6455
|
14.7289
|
14.6015
|
mp-1349
|
1
|
213456153231071.88
|
414740541677676.94
|
495831515561190.2
|
360939979562546.5
|
data_[Sr8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8931]
_cell_length_b [7.8931]
_cell_length_c [7.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrPt2]
_chemical_formula_sum '[Sr8 Pt16]'
_cell_volume [491.7464]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SrPt2
|
14.3293
|
14.6178
|
14.6953
|
14.5574
|
mp-1356
|
0
|
375993929116049.5
|
589875910605156.8
|
520233469023911.2
|
155763262675587.03
|
data_[Sb8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.5647]
_cell_length_b [6.5647]
_cell_length_c [6.5647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sb2Pd]
_chemical_formula_sum '[Sb8 Pd4]'
_cell_volume [282.9124]
_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
[
Sb Sb0 8 0.1272 0.6272 0.8728 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb2Pd
|
14.5752
|
14.7708
|
14.7162
|
14.1925
|
mp-1356
|
1
|
312425433212329.25
|
520111306313648.5
|
445450202626521.2
|
109661782725608.98
|
data_[Sb8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.5647]
_cell_length_b [6.5647]
_cell_length_c [6.5647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sb2Pd]
_chemical_formula_sum '[Sb8 Pd4]'
_cell_volume [282.9124]
_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
[
Sb Sb0 8 0.1272 0.6272 0.8728 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb2Pd
|
14.4947
|
14.7161
|
14.6488
|
14.0401
|
mp-1357
|
0
|
8600170561692.77
|
333886007311.0896
|
1097967794363.5796
|
30746319660.12752
|
data_[P24Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.0616]
_cell_length_b [8.0616]
_cell_length_c [8.0616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [P3Rh]
_chemical_formula_sum '[P24 Rh8]'
_cell_volume [523.9154]
_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
[
P P0 24 0.0000 0.1397 0.3558 1
Rh Rh1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
P3Rh
|
12.9345
|
11.5236
|
12.0406
|
10.4878
|
mp-1357
|
1
|
192388640511090.28
|
175054810124474.16
|
171215863692700.4
|
184757370370054.56
|
data_[P24Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.0616]
_cell_length_b [8.0616]
_cell_length_c [8.0616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [P3Rh]
_chemical_formula_sum '[P24 Rh8]'
_cell_volume [523.9154]
_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
[
P P0 24 0.0000 0.1397 0.3558 1
Rh Rh1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
P3Rh
|
14.2842
|
14.2432
|
14.2335
|
14.2666
|
mp-1358
|
0
|
569981558868465.8
|
232219751383033.84
|
2364883119176.407
|
264000239041244.0
|
data_[Dy8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5826]
_cell_length_b [7.5826]
_cell_length_c [7.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyIr2]
_chemical_formula_sum '[Dy8 Ir16]'
_cell_volume [435.9651]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
DyIr2
|
14.7559
|
14.3659
|
12.3738
|
14.4216
|
mp-1358
|
1
|
420774415635817.06
|
128933439412210.92
|
3441008697234.6465
|
346679558264327.06
|
data_[Dy8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5826]
_cell_length_b [7.5826]
_cell_length_c [7.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyIr2]
_chemical_formula_sum '[Dy8 Ir16]'
_cell_volume [435.9651]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
DyIr2
|
14.624
|
14.1104
|
12.5367
|
14.5399
|
mp-1361
|
0
|
848539143104315.0
|
661245851607126.1
|
595908720232884.1
|
676863340921388.2
|
data_[Ir8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.2627]
_cell_length_b [3.8069]
_cell_length_c [6.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrSe2]
_chemical_formula_sum '[Ir8 Se16]'
_cell_volume [487.4100]
_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
[
Ir Ir0 4 0.0766 0.2500 0.5696 1
Ir Ir1 4 0.1950 0.7500 0.0586 1
Se Se2 4 0.0092 0.7500 0.7227 1
Se Se3 4 0.1220 0.2500 0.9519 1
Se Se4 4 0.1384 0.7500 0.4275 1
Se Se5 4 0.2387 0.7500 0.6827 1
]
|
0.06020518679025
|
Ricci_MP
|
IrSe2
|
14.9287
|
14.8204
|
14.7752
|
14.8305
|
mp-1361
|
1
|
560643788354708.0
|
481349052688776.56
|
484523535894953.6
|
636678190698022.6
|
data_[Ir8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.2627]
_cell_length_b [3.8069]
_cell_length_c [6.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrSe2]
_chemical_formula_sum '[Ir8 Se16]'
_cell_volume [487.4100]
_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
[
Ir Ir0 4 0.0766 0.2500 0.5696 1
Ir Ir1 4 0.1950 0.7500 0.0586 1
Se Se2 4 0.0092 0.7500 0.7227 1
Se Se3 4 0.1220 0.2500 0.9519 1
Se Se4 4 0.1384 0.7500 0.4275 1
Se Se5 4 0.2387 0.7500 0.6827 1
]
|
0.06020518679025
|
Ricci_MP
|
IrSe2
|
14.7487
|
14.6825
|
14.6853
|
14.8039
|
mp-1363
|
0
|
94747363760148.0
|
207124601283676.47
|
402898107997171.25
|
736134233744724.9
|
data_[Na8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4396]
_cell_length_b [7.4396]
_cell_length_c [5.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Na2Au]
_chemical_formula_sum '[Na8 Au4]'
_cell_volume [310.6384]
_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
[
Na Na0 8 0.1703 0.3297 0.5000 1
Au Au1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Na2Au
|
13.9766
|
14.3162
|
14.6052
|
14.867
|
mp-1363
|
1
|
93297564569632.31
|
219965376308801.1
|
422426442203181.2
|
751476366177862.5
|
data_[Na8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4396]
_cell_length_b [7.4396]
_cell_length_c [5.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Na2Au]
_chemical_formula_sum '[Na8 Au4]'
_cell_volume [310.6384]
_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
[
Na Na0 8 0.1703 0.3297 0.5000 1
Au Au1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Na2Au
|
13.9699
|
14.3424
|
14.6258
|
14.8759
|
mp-1364
|
0
|
42465589941446.13
|
84335558604789.67
|
108123195590983.44
|
104254708793905.7
|
data_[Y4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1455]
_cell_length_b [4.1312]
_cell_length_c [5.4814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YNi]
_chemical_formula_sum '[Y4 Ni4]'
_cell_volume [161.8108]
_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
[
Y Y0 4 0.1798 0.2500 0.1320 1
Ni Ni1 4 0.0361 0.2500 0.6229 1
]
|
0.0
|
Ricci_MP
|
YNi
|
13.628
|
13.926
|
14.0339
|
14.0181
|
mp-1364
|
1
|
49848139495005.98
|
96090262058681.88
|
121032978090284.69
|
116665881277357.56
|
data_[Y4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1455]
_cell_length_b [4.1312]
_cell_length_c [5.4814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YNi]
_chemical_formula_sum '[Y4 Ni4]'
_cell_volume [161.8108]
_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
[
Y Y0 4 0.1798 0.2500 0.1320 1
Ni Ni1 4 0.0361 0.2500 0.6229 1
]
|
0.0
|
Ricci_MP
|
YNi
|
13.6976
|
13.9827
|
14.0829
|
14.0669
|
mp-1365
|
0
|
94010447305362.88
|
89212638800067.52
|
72574513423482.64
|
90627897498269.84
|
data_[Ti24Ge20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.9743]
_cell_length_b [16.9920]
_cell_length_c [5.2310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ti6Ge5]
_chemical_formula_sum '[Ti24 Ge20]'
_cell_volume [708.7959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.3085 0.2500 1
Ti Ti1 8 0.1129 0.1421 0.5000 1
Ti Ti2 8 0.2419 0.4369 0.5000 1
Ge Ge3 8 0.0980 0.4321 0.0000 1
Ge Ge4 8 0.2007 0.2110 0.0000 1
Ge Ge5 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ti6Ge5
|
13.9732
|
13.9504
|
13.8608
|
13.9573
|
mp-1365
|
1
|
90026311072807.48
|
85212693894388.27
|
70735204511505.53
|
90892628923707.2
|
data_[Ti24Ge20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.9743]
_cell_length_b [16.9920]
_cell_length_c [5.2310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ti6Ge5]
_chemical_formula_sum '[Ti24 Ge20]'
_cell_volume [708.7959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.3085 0.2500 1
Ti Ti1 8 0.1129 0.1421 0.5000 1
Ti Ti2 8 0.2419 0.4369 0.5000 1
Ge Ge3 8 0.0980 0.4321 0.0000 1
Ge Ge4 8 0.2007 0.2110 0.0000 1
Ge Ge5 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ti6Ge5
|
13.9544
|
13.9305
|
13.8496
|
13.9585
|
mp-1367
|
0
|
2429794101759780.0
|
3943661578471377.0
|
4482688260158861.5
|
2542436378386533.0
|
data_[Mg8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3652]
_cell_length_b [6.3652]
_cell_length_c [6.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2Si]
_chemical_formula_sum '[Mg8 Si4]'
_cell_volume [257.8876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
]
|
0.23609957206129
|
Ricci_MP
|
Mg2Si
|
15.3856
|
15.5959
|
15.6515
|
15.4053
|
mp-1367
|
1
|
1119204246504433.6
|
2727432805671704.5
|
4087424068180905.5
|
3885636686406113.5
|
data_[Mg8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3652]
_cell_length_b [6.3652]
_cell_length_c [6.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2Si]
_chemical_formula_sum '[Mg8 Si4]'
_cell_volume [257.8876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
]
|
0.23609957206129
|
Ricci_MP
|
Mg2Si
|
15.0489
|
15.4358
|
15.6114
|
15.5895
|
mp-1368
|
0
|
1149956277556.9143
|
90340478457996.78
|
218093783471135.38
|
432907487472575.25
|
data_[Zn32Cu20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.8535]
_cell_length_b [8.8535]
_cell_length_c [8.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zn8Cu5]
_chemical_formula_sum '[Zn32 Cu20]'
_cell_volume [693.9707]
_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 24 0.0365 0.3130 0.6870 1
Zn Zn1 8 0.1092 0.1092 0.8908 1
Cu Cu2 12 0.0000 0.0000 0.3564 1
Cu Cu3 8 0.1721 0.8279 0.8279 1
]
|
0.0
|
Ricci_MP
|
Zn8Cu5
|
12.0607
|
13.9559
|
14.3386
|
14.6364
|
mp-1368
|
1
|
11831835764444.213
|
90368407511886.16
|
241482118557741.4
|
474898942213432.25
|
data_[Zn32Cu20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.8535]
_cell_length_b [8.8535]
_cell_length_c [8.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zn8Cu5]
_chemical_formula_sum '[Zn32 Cu20]'
_cell_volume [693.9707]
_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 24 0.0365 0.3130 0.6870 1
Zn Zn1 8 0.1092 0.1092 0.8908 1
Cu Cu2 12 0.0000 0.0000 0.3564 1
Cu Cu3 8 0.1721 0.8279 0.8279 1
]
|
0.0
|
Ricci_MP
|
Zn8Cu5
|
13.0731
|
13.956
|
14.3829
|
14.6766
|
mp-1371
|
0
|
186308579396145.75
|
93387274361422.48
|
48857482571676.06
|
69848145241377.0
|
data_[Sn24Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.4795]
_cell_length_b [6.5721]
_cell_length_c [6.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sn3Pd]
_chemical_formula_sum '[Sn24 Pd8]'
_cell_volume [758.1378]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 16 0.1677 0.1706 0.3297 1
Sn Sn1 8 0.0000 0.1602 0.6621 1
Pd Pd2 8 0.0852 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn3Pd
|
14.2702
|
13.9703
|
13.6889
|
13.8442
|
mp-1371
|
1
|
225665229765243.3
|
93913208122699.5
|
50555607081506.51
|
79521998786875.92
|
data_[Sn24Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.4795]
_cell_length_b [6.5721]
_cell_length_c [6.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sn3Pd]
_chemical_formula_sum '[Sn24 Pd8]'
_cell_volume [758.1378]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 16 0.1677 0.1706 0.3297 1
Sn Sn1 8 0.0000 0.1602 0.6621 1
Pd Pd2 8 0.0852 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sn3Pd
|
14.3535
|
13.9727
|
13.7038
|
13.9005
|
mp-1372
|
0
|
1615972200821519.8
|
1773857060521747.0
|
1151264493409976.0
|
149700142491683.34
|
data_[Cd24As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [9.1692]
_cell_length_b [9.1692]
_cell_length_c [12.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Cd3As2]
_chemical_formula_sum '[Cd24 As16]'
_cell_volume [1085.2356]
_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
[
Cd Cd0 8 0.0000 0.2176 0.8951 1
Cd Cd1 8 0.0000 0.2445 0.3532 1
Cd Cd2 8 0.0000 0.2851 0.6175 1
As As3 8 0.2441 0.2441 0.5000 1
As As4 4 0.0000 0.0000 0.2451 1
As As5 4 0.0000 0.5000 0.2581 1
]
|
0.0014966261777846
|
Ricci_MP
|
Cd3As2
|
15.2084
|
15.2489
|
15.0612
|
14.1752
|
mp-1372
|
1
|
432834574088950.5
|
1268664316328309.8
|
2120457219159321.5
|
2756223747927967.5
|
data_[Cd24As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [9.1692]
_cell_length_b [9.1692]
_cell_length_c [12.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Cd3As2]
_chemical_formula_sum '[Cd24 As16]'
_cell_volume [1085.2356]
_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
[
Cd Cd0 8 0.0000 0.2176 0.8951 1
Cd Cd1 8 0.0000 0.2445 0.3532 1
Cd Cd2 8 0.0000 0.2851 0.6175 1
As As3 8 0.2441 0.2441 0.5000 1
As As4 4 0.0000 0.0000 0.2451 1
As As5 4 0.0000 0.5000 0.2581 1
]
|
0.0014966261777846
|
Ricci_MP
|
Cd3As2
|
14.6363
|
15.1033
|
15.3264
|
15.4403
|
mp-1373
|
0
|
3106980211788997.0
|
5882625445397133.0
|
7854384304296610.0
|
9442817367122836.0
|
data_[Nb6Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1752]
_cell_length_b [5.1752]
_cell_length_c [5.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Ge]
_chemical_formula_sum '[Nb6 Ge2]'
_cell_volume [138.6048]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Ge
|
15.4923
|
15.7696
|
15.8951
|
15.9751
|
mp-1373
|
1
|
3145396252122016.0
|
5948975713943731.0
|
7935700596506176.0
|
9516526880344248.0
|
data_[Nb6Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1752]
_cell_length_b [5.1752]
_cell_length_c [5.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Ge]
_chemical_formula_sum '[Nb6 Ge2]'
_cell_volume [138.6048]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Ge
|
15.4977
|
15.7744
|
15.8996
|
15.9785
|
mp-1374
|
0
|
79861654237342.64
|
94606186835490.05
|
83751720083364.67
|
12885640039414.166
|
data_[Zr10Re48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.8078]
_cell_length_b [9.8078]
_cell_length_c [9.8078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zr5Re24]
_chemical_formula_sum '[Zr10 Re48]'
_cell_volume [943.4469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.1852 0.1852 0.1852 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
Re Re2 24 0.0364 0.3593 0.6408 1
Re Re3 24 0.0911 0.0911 0.7144 1
]
|
0.0
|
Ricci_MP
|
Zr5Re24
|
13.9023
|
13.9759
|
13.923
|
13.1101
|
mp-1374
|
1
|
78461004152900.98
|
95097434994702.42
|
85637234728107.55
|
14775995710489.016
|
data_[Zr10Re48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.8078]
_cell_length_b [9.8078]
_cell_length_c [9.8078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zr5Re24]
_chemical_formula_sum '[Zr10 Re48]'
_cell_volume [943.4469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.1852 0.1852 0.1852 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
Re Re2 24 0.0364 0.3593 0.6408 1
Re Re3 24 0.0911 0.0911 0.7144 1
]
|
0.0
|
Ricci_MP
|
Zr5Re24
|
13.8947
|
13.9782
|
13.9327
|
13.1696
|
mp-1377
|
0
|
27140421733626.7
|
193748209952407.12
|
392412561124754.06
|
770391536733711.6
|
data_[Th1Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.4003]
_cell_length_b [4.4003]
_cell_length_c [3.4602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThCu2]
_chemical_formula_sum '[Th1 Cu2]'
_cell_volume [58.0235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThCu2
|
13.4336
|
14.2872
|
14.5937
|
14.8867
|
mp-1377
|
1
|
23048769329853.94
|
181255330499088.1
|
377876925264507.5
|
767808871952684.5
|
data_[Th1Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.4003]
_cell_length_b [4.4003]
_cell_length_c [3.4602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThCu2]
_chemical_formula_sum '[Th1 Cu2]'
_cell_volume [58.0235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThCu2
|
13.3626
|
14.2583
|
14.5774
|
14.8853
|
mp-1378
|
0
|
1461687502417665.8
|
1982050197874790.8
|
2154631534533862.0
|
2182705874708903.2
|
data_[Li4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6284]
_cell_length_b [4.8499]
_cell_length_c [5.3909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiC]
_chemical_formula_sum '[Li4 C4]'
_cell_volume [94.8661]
_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 4 0.0000 0.5000 0.2383 1
C C1 4 0.0000 0.1299 0.0000 1
]
|
3.2821963041174103
|
Ricci_MP
|
LiC
|
15.1649
|
15.2971
|
15.3334
|
15.339
|
mp-1378
|
1
|
430089453551271.7
|
1283475680108773.2
|
2334753084073009.0
|
3673855119310933.5
|
data_[Li4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6284]
_cell_length_b [4.8499]
_cell_length_c [5.3909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiC]
_chemical_formula_sum '[Li4 C4]'
_cell_volume [94.8661]
_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 4 0.0000 0.5000 0.2383 1
C C1 4 0.0000 0.1299 0.0000 1
]
|
3.2821963041174103
|
Ricci_MP
|
LiC
|
14.6336
|
15.1084
|
15.3682
|
15.5651
|
mp-1379
|
0
|
810856595332011.1
|
1298740647888809.8
|
1681330732612845.2
|
2159052524784584.0
|
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 [Cmcm]
_cell_length_a [3.8056]
_cell_length_b [12.1066]
_cell_length_c [5.7922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SnS]
_chemical_formula_sum '[Sn4 S4]'
_cell_volume [266.8587]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1581 0.2500 1
S S1 4 0.0000 0.1943 0.7500 1
]
|
1.18229381164121
|
Ricci_MP
|
SnS
|
14.9089
|
15.1135
|
15.2257
|
15.3343
|
mp-1379
|
1
|
1020638108683098.6
|
2135167348219678.5
|
3314660071247794.0
|
5016011056645146.0
|
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 [Cmcm]
_cell_length_a [3.8056]
_cell_length_b [12.1066]
_cell_length_c [5.7922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SnS]
_chemical_formula_sum '[Sn4 S4]'
_cell_volume [266.8587]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1581 0.2500 1
S S1 4 0.0000 0.1943 0.7500 1
]
|
1.18229381164121
|
Ricci_MP
|
SnS
|
15.0089
|
15.3294
|
15.5204
|
15.7004
|
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