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-2667
|
0
|
114333874276650.86
|
295023444110697.6
|
532564325515336.8
|
940377427335173.2
|
data_[Cs1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3811]
_cell_length_b [4.3811]
_cell_length_c [4.3811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsAu]
_chemical_formula_sum '[Cs1 Au1]'
_cell_volume [84.0888]
_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
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Au Au1 1 0.5000 0.5000 0.5000 1
]
|
1.0238963461921502
|
Ricci_MP
|
CsAu
|
14.0582
|
14.4699
|
14.7264
|
14.9733
|
mp-2667
|
1
|
721159019304636.0
|
1651713757924576.0
|
2604325013525110.5
|
3923632515404239.0
|
data_[Cs1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3811]
_cell_length_b [4.3811]
_cell_length_c [4.3811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsAu]
_chemical_formula_sum '[Cs1 Au1]'
_cell_volume [84.0888]
_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
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Au Au1 1 0.5000 0.5000 0.5000 1
]
|
1.0238963461921502
|
Ricci_MP
|
CsAu
|
14.858
|
15.2179
|
15.4157
|
15.5937
|
mp-2668
|
0
|
29560030913229.887
|
84568460548930.17
|
121401120618338.14
|
105523182345223.02
|
data_[Mn12As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6768]
_cell_length_b [15.4286]
_cell_length_c [3.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mn3As]
_chemical_formula_sum '[Mn12 As4]'
_cell_volume [206.9202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0522 0.2500 1
Mn Mn1 4 0.0000 0.3197 0.7500 1
Mn Mn2 4 0.0000 0.4503 0.2500 1
As As3 4 0.0000 0.1582 0.7500 1
]
|
0.0
|
Ricci_MP
|
Mn3As
|
13.4707
|
13.9272
|
14.0842
|
14.0233
|
mp-2668
|
1
|
28884263786596.47
|
83346187379765.67
|
120056181906297.31
|
104266994340323.98
|
data_[Mn12As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6768]
_cell_length_b [15.4286]
_cell_length_c [3.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mn3As]
_chemical_formula_sum '[Mn12 As4]'
_cell_volume [206.9202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0522 0.2500 1
Mn Mn1 4 0.0000 0.3197 0.7500 1
Mn Mn2 4 0.0000 0.4503 0.2500 1
As As3 4 0.0000 0.1582 0.7500 1
]
|
0.0
|
Ricci_MP
|
Mn3As
|
13.4607
|
13.9209
|
14.0794
|
14.0181
|
mp-2670
|
0
|
124567013015508.94
|
393801509202011.1
|
919576469947437.4
|
1994267116706671.2
|
data_[Nb6Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1890]
_cell_length_b [5.1890]
_cell_length_c [5.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Ga]
_chemical_formula_sum '[Nb6 Ga2]'
_cell_volume [139.7193]
_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
Ga Ga1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Ga
|
14.0954
|
14.5953
|
14.9636
|
15.2998
|
mp-2670
|
1
|
142595248929980.72
|
427048844188028.25
|
966792673014531.0
|
2056083518587202.8
|
data_[Nb6Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1890]
_cell_length_b [5.1890]
_cell_length_c [5.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Ga]
_chemical_formula_sum '[Nb6 Ga2]'
_cell_volume [139.7193]
_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
Ga Ga1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Ga
|
14.1541
|
14.6305
|
14.9853
|
15.313
|
mp-2672
|
0
|
587914860048670.1
|
583416224329219.9
|
517899844537564.2
|
430375949920392.7
|
data_[K8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.8266]
_cell_length_b [7.0635]
_cell_length_c [6.5651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K2O2]
_chemical_formula_sum '[K8 O8]'
_cell_volume [316.5628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.1590 0.2500 1
O O1 8 0.0000 0.0869 0.9309 1
]
|
2.34759411406185
|
Ricci_MP
|
K2O2
|
14.7693
|
14.766
|
14.7142
|
14.6338
|
mp-2672
|
1
|
838657411655752.6
|
1410929042849423.5
|
1837691465695070.0
|
2284265106966688.0
|
data_[K8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.8266]
_cell_length_b [7.0635]
_cell_length_c [6.5651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K2O2]
_chemical_formula_sum '[K8 O8]'
_cell_volume [316.5628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.1590 0.2500 1
O O1 8 0.0000 0.0869 0.9309 1
]
|
2.34759411406185
|
Ricci_MP
|
K2O2
|
14.9236
|
15.1495
|
15.2643
|
15.3587
|
mp-2673
|
0
|
721980964911158.0
|
312304544815576.8
|
221601001586369.3
|
298404320039309.1
|
data_[Yb1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5649]
_cell_length_b [3.5649]
_cell_length_c [4.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YbPb]
_chemical_formula_sum '[Yb1 Pb1]'
_cell_volume [58.2288]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbPb
|
14.8585
|
14.4946
|
14.3456
|
14.4748
|
mp-2673
|
1
|
907889828524940.0
|
324275390973043.5
|
234856432691225.75
|
314029398341960.1
|
data_[Yb1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5649]
_cell_length_b [3.5649]
_cell_length_c [4.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YbPb]
_chemical_formula_sum '[Yb1 Pb1]'
_cell_volume [58.2288]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbPb
|
14.958
|
14.5109
|
14.3708
|
14.497
|
mp-2674
|
0
|
30217082390417.08
|
87410438017712.81
|
257147153741277.72
|
692323975105455.4
|
data_[Y8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7070]
_cell_length_b [7.7070]
_cell_length_c [7.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YPt2]
_chemical_formula_sum '[Y8 Pt16]'
_cell_volume [457.7831]
_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
Pt Pt1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YPt2
|
13.4803
|
13.9416
|
14.4102
|
14.8403
|
mp-2674
|
1
|
30529562357865.53
|
88755497485956.06
|
253593994249602.84
|
688941459896399.8
|
data_[Y8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7070]
_cell_length_b [7.7070]
_cell_length_c [7.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YPt2]
_chemical_formula_sum '[Y8 Pt16]'
_cell_volume [457.7831]
_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
Pt Pt1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YPt2
|
13.4847
|
13.9482
|
14.4041
|
14.8382
|
mp-2675
|
0
|
51188947701063.85
|
166781716429221.88
|
415366203958420.7
|
1228872246498951.2
|
data_[Mg8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7928]
_cell_length_b [4.7928]
_cell_length_c [15.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgNi2]
_chemical_formula_sum '[Mg8 Ni16]'
_cell_volume [312.0228]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0937 1
Mg Mg1 4 0.3333 0.6667 0.6560 1
Ni Ni2 6 0.0000 0.5000 0.0000 1
Ni Ni3 6 0.1646 0.3292 0.2500 1
Ni Ni4 4 0.3333 0.6667 0.3750 1
]
|
0.0
|
Ricci_MP
|
MgNi2
|
13.7092
|
14.2221
|
14.6184
|
15.0895
|
mp-2675
|
1
|
43108959474286.12
|
160006588441355.62
|
406546242370627.5
|
1226753570269084.0
|
data_[Mg8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7928]
_cell_length_b [4.7928]
_cell_length_c [15.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgNi2]
_chemical_formula_sum '[Mg8 Ni16]'
_cell_volume [312.0228]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0937 1
Mg Mg1 4 0.3333 0.6667 0.6560 1
Ni Ni2 6 0.0000 0.5000 0.0000 1
Ni Ni3 6 0.1646 0.3292 0.2500 1
Ni Ni4 4 0.3333 0.6667 0.3750 1
]
|
0.0
|
Ricci_MP
|
MgNi2
|
13.6346
|
14.2041
|
14.6091
|
15.0888
|
mp-2676
|
0
|
3097768175722.78
|
248593832586184.1
|
916702492956620.6
|
1668264925631482.8
|
data_[Ta8Be16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.5235]
_cell_length_b [6.5235]
_cell_length_c [6.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TaBe2]
_chemical_formula_sum '[Ta8 Be16]'
_cell_volume [277.6185]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.0000 0.0000 0.5000 1
Be Be1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TaBe2
|
12.491
|
14.3955
|
14.9622
|
15.2223
|
mp-2676
|
1
|
4103682331655.826
|
252020888383562.84
|
901341886235970.4
|
1605564796346031.8
|
data_[Ta8Be16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.5235]
_cell_length_b [6.5235]
_cell_length_c [6.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TaBe2]
_chemical_formula_sum '[Ta8 Be16]'
_cell_volume [277.6185]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.0000 0.0000 0.5000 1
Be Be1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TaBe2
|
12.6132
|
14.4014
|
14.9549
|
15.2056
|
mp-2681
|
0
|
23941728728456.098
|
79748018980340.92
|
190745774664234.1
|
422115643970298.56
|
data_[Ho10Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.9441]
_cell_length_b [8.9441]
_cell_length_c [6.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ho5Sb3]
_chemical_formula_sum '[Ho10 Sb6]'
_cell_volume [434.9672]
_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
[
Ho Ho0 6 0.0000 0.2465 0.2500 1
Ho Ho1 4 0.3333 0.6667 0.0000 1
Sb Sb2 6 0.0000 0.3889 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ho5Sb3
|
13.3792
|
13.9017
|
14.2805
|
14.6254
|
mp-2681
|
1
|
19147954935628.355
|
69303676255215.21
|
179035635903854.88
|
412212851244582.0
|
data_[Ho10Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.9441]
_cell_length_b [8.9441]
_cell_length_c [6.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ho5Sb3]
_chemical_formula_sum '[Ho10 Sb6]'
_cell_volume [434.9672]
_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
[
Ho Ho0 6 0.0000 0.2465 0.2500 1
Ho Ho1 4 0.3333 0.6667 0.0000 1
Sb Sb2 6 0.0000 0.3889 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ho5Sb3
|
13.2821
|
13.8408
|
14.2529
|
14.6151
|
mp-2682
|
0
|
765292806682149.9
|
759255448158163.0
|
434793217888714.0
|
220935163677048.62
|
data_[Sb8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7083]
_cell_length_b [6.6526]
_cell_length_c [6.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2Rh]
_chemical_formula_sum '[Sb8 Rh4]'
_cell_volume [271.3879]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1507 0.1368 0.8731 1
Sb Sb1 4 0.3447 0.6385 0.1754 1
Rh Rh2 4 0.2715 0.0005 0.2873 1
]
|
0.0
|
Ricci_MP
|
Sb2Rh
|
14.8838
|
14.8804
|
14.6383
|
14.3443
|
mp-2682
|
1
|
935356922769206.0
|
1097299481464064.0
|
831035415587810.6
|
549850875615063.2
|
data_[Sb8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7083]
_cell_length_b [6.6526]
_cell_length_c [6.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2Rh]
_chemical_formula_sum '[Sb8 Rh4]'
_cell_volume [271.3879]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1507 0.1368 0.8731 1
Sb Sb1 4 0.3447 0.6385 0.1754 1
Rh Rh2 4 0.2715 0.0005 0.2873 1
]
|
0.0
|
Ricci_MP
|
Sb2Rh
|
14.971
|
15.0403
|
14.9196
|
14.7402
|
mp-2685
|
0
|
49717307282727.99
|
52224154647401.35
|
113313459882543.44
|
308385064731358.3
|
data_[Hg1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0828]
_cell_length_b [3.0828]
_cell_length_c [3.8279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HgPd]
_chemical_formula_sum '[Hg1 Pd1]'
_cell_volume [36.3783]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HgPd
|
13.6965
|
13.7179
|
14.0543
|
14.4891
|
mp-2685
|
1
|
40405384428841.44
|
51697684576744.13
|
116554948252386.88
|
322079869892444.4
|
data_[Hg1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0828]
_cell_length_b [3.0828]
_cell_length_c [3.8279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HgPd]
_chemical_formula_sum '[Hg1 Pd1]'
_cell_volume [36.3783]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HgPd
|
13.6064
|
13.7135
|
14.0665
|
14.508
|
mp-2688
|
0
|
1190814842483862.2
|
2426557936004189.0
|
2911652746416670.0
|
2621598347804326.5
|
data_[Ho1Ga3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2633]
_cell_length_b [4.2633]
_cell_length_c [4.2633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoGa3]
_chemical_formula_sum '[Ho1 Ga3]'
_cell_volume [77.4906]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Ga Ga1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoGa3
|
15.0758
|
15.385
|
15.4641
|
15.4186
|
mp-2688
|
1
|
1162277140508523.0
|
2478219651878884.0
|
2997004566099299.0
|
2694507826623999.5
|
data_[Ho1Ga3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2633]
_cell_length_b [4.2633]
_cell_length_c [4.2633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoGa3]
_chemical_formula_sum '[Ho1 Ga3]'
_cell_volume [77.4906]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Ga Ga1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoGa3
|
15.0653
|
15.3941
|
15.4767
|
15.4305
|
mp-2689
|
0
|
490999990991187.0
|
1124576190147477.6
|
1378338988472814.0
|
1271042526457630.0
|
data_[Th1Fe5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0711]
_cell_length_b [5.0711]
_cell_length_c [4.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThFe5]
_chemical_formula_sum '[Th1 Fe5]'
_cell_volume [90.0617]
_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
Fe Fe1 3 0.0000 0.5000 0.5000 1
Fe Fe2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
ThFe5
|
14.6911
|
15.051
|
15.1394
|
15.1042
|
mp-2689
|
1
|
480839898082160.8
|
1115213464957472.4
|
1374736534443347.0
|
1273389431540379.5
|
data_[Th1Fe5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0711]
_cell_length_b [5.0711]
_cell_length_c [4.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThFe5]
_chemical_formula_sum '[Th1 Fe5]'
_cell_volume [90.0617]
_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
Fe Fe1 3 0.0000 0.5000 0.5000 1
Fe Fe2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
ThFe5
|
14.682
|
15.0474
|
15.1382
|
15.105
|
mp-2691
|
0
|
1612708091708150.8
|
2572454271517542.0
|
3347680223932149.0
|
4210502456547222.5
|
data_[Cd4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2128]
_cell_length_b [6.2128]
_cell_length_c [6.2128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CdSe]
_chemical_formula_sum '[Cd4 Se4]'
_cell_volume [239.8111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.2500 1
]
|
0.51010460183956
|
Ricci_MP
|
CdSe
|
15.2076
|
15.4103
|
15.5247
|
15.6243
|
mp-2691
|
1
|
24170799227603.957
|
112307591099291.48
|
233971998311713.1
|
488816211975842.0
|
data_[Cd4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2128]
_cell_length_b [6.2128]
_cell_length_c [6.2128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CdSe]
_chemical_formula_sum '[Cd4 Se4]'
_cell_volume [239.8111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.2500 1
]
|
0.51010460183956
|
Ricci_MP
|
CdSe
|
13.3833
|
14.0504
|
14.3692
|
14.6891
|
mp-2693
|
0
|
1360371984666323.5
|
2936393114903556.5
|
3604864421559802.5
|
2754369167094434.5
|
data_[Sn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0654]
_cell_length_b [6.0654]
_cell_length_c [6.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn4 Se4]'
_cell_volume [223.1383]
_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 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
0.11420617806042
|
Ricci_MP
|
SnSe
|
15.1337
|
15.4678
|
15.5569
|
15.44
|
mp-2693
|
1
|
1809542989617682.0
|
3382688165988957.0
|
3680109444409719.0
|
2312629772401304.5
|
data_[Sn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0654]
_cell_length_b [6.0654]
_cell_length_c [6.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn4 Se4]'
_cell_volume [223.1383]
_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 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
0.11420617806042
|
Ricci_MP
|
SnSe
|
15.2576
|
15.5293
|
15.5659
|
15.3641
|
mp-2694
|
0
|
359282393564477.4
|
885656970019421.6
|
1270613215095929.2
|
1477760915745482.0
|
data_[La8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1432]
_cell_length_b [8.1432]
_cell_length_c [8.1432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaAl2]
_chemical_formula_sum '[La8 Al16]'
_cell_volume [539.9871]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LaAl2
|
14.5554
|
14.9473
|
15.104
|
15.1696
|
mp-2694
|
1
|
386522397617313.44
|
920011378694150.4
|
1286967780265925.5
|
1455183064232295.2
|
data_[La8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1432]
_cell_length_b [8.1432]
_cell_length_c [8.1432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaAl2]
_chemical_formula_sum '[La8 Al16]'
_cell_volume [539.9871]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LaAl2
|
14.5872
|
14.9638
|
15.1096
|
15.1629
|
mp-2695
|
0
|
1239749515812237.5
|
2757925580046131.5
|
3627404024040217.0
|
2090285084238948.8
|
data_[Sb4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.0145]
_cell_length_b [6.7625]
_cell_length_c [3.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Sb2Os]
_chemical_formula_sum '[Sb4 Os2]'
_cell_volume [132.3513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1819 0.3576 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
]
|
0.38010221544841
|
Ricci_MP
|
Sb2Os
|
15.0933
|
15.4406
|
15.5596
|
15.3202
|
mp-2695
|
1
|
913420792424682.8
|
1918357498764660.8
|
2808668059648063.5
|
2535616415534399.5
|
data_[Sb4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.0145]
_cell_length_b [6.7625]
_cell_length_c [3.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Sb2Os]
_chemical_formula_sum '[Sb4 Os2]'
_cell_volume [132.3513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1819 0.3576 0.0000 1
Os Os1 2 0.0000 0.0000 0.0000 1
]
|
0.38010221544841
|
Ricci_MP
|
Sb2Os
|
14.9607
|
15.2829
|
15.4485
|
15.4041
|
mp-2697
|
0
|
1110816029343594.0
|
1548520069653996.8
|
1884050561943062.0
|
2202652725943980.8
|
data_[Sr2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5733]
_cell_length_b [3.5733]
_cell_length_c [6.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrO2]
_chemical_formula_sum '[Sr2 O4]'
_cell_volume [87.0886]
_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
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.3893 1
]
|
2.8588960167912503
|
Ricci_MP
|
SrO2
|
15.0456
|
15.1899
|
15.2751
|
15.3429
|
mp-2697
|
1
|
1996503797497744.8
|
3375886782514804.5
|
4327008516227751.0
|
5128558556070413.0
|
data_[Sr2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.5733]
_cell_length_b [3.5733]
_cell_length_c [6.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrO2]
_chemical_formula_sum '[Sr2 O4]'
_cell_volume [87.0886]
_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
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.3893 1
]
|
2.8588960167912503
|
Ricci_MP
|
SrO2
|
15.3003
|
15.5284
|
15.6362
|
15.71
|
mp-2698
|
0
|
49220267651868.09
|
29935177295714.6
|
2158162404242.961
|
45498877139176.05
|
data_[Y4Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.2686]
_cell_length_b [6.8966]
_cell_length_c [7.2668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [YCu2]
_chemical_formula_sum '[Y4 Cu8]'
_cell_volume [213.9289]
_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 0.0000 0.2500 0.5398 1
Cu Cu1 8 0.0000 0.0498 0.1645 1
]
|
0.0
|
Ricci_MP
|
YCu2
|
13.6921
|
13.4762
|
12.3341
|
13.658
|
mp-2698
|
1
|
55521258004442.65
|
31938832335971.355
|
2956731397456.055
|
43978729119830.82
|
data_[Y4Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.2686]
_cell_length_b [6.8966]
_cell_length_c [7.2668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [YCu2]
_chemical_formula_sum '[Y4 Cu8]'
_cell_volume [213.9289]
_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 0.0000 0.2500 0.5398 1
Cu Cu1 8 0.0000 0.0498 0.1645 1
]
|
0.0
|
Ricci_MP
|
YCu2
|
13.7445
|
13.5043
|
12.4708
|
13.6432
|
mp-2699
|
0
|
322545746933905.7
|
776373036073096.1
|
1396121552285929.8
|
2432022186030666.0
|
data_[Ca6Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8749]
_cell_length_b [3.8749]
_cell_length_c [30.3999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaSi2]
_chemical_formula_sum '[Ca6 Si12]'
_cell_volume [395.3015]
_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 6 0.0000 0.0000 0.0800 1
Si Si1 6 0.0000 0.0000 0.1826 1
Si Si2 6 0.0000 0.0000 0.3471 1
]
|
0.0
|
Ricci_MP
|
CaSi2
|
14.5086
|
14.8901
|
15.1449
|
15.386
|
mp-2699
|
1
|
408333111916610.3
|
715865839980340.6
|
1306491443740191.8
|
2365859385621032.0
|
data_[Ca6Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8749]
_cell_length_b [3.8749]
_cell_length_c [30.3999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaSi2]
_chemical_formula_sum '[Ca6 Si12]'
_cell_volume [395.3015]
_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 6 0.0000 0.0000 0.0800 1
Si Si1 6 0.0000 0.0000 0.1826 1
Si Si2 6 0.0000 0.0000 0.3471 1
]
|
0.0
|
Ricci_MP
|
CaSi2
|
14.611
|
14.8548
|
15.1161
|
15.374
|
mp-2700
|
0
|
1279436843796617.8
|
2842915252883937.0
|
4330416127742901.0
|
6086943926161611.0
|
data_[Ca3Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8437]
_cell_length_b [3.8437]
_cell_length_c [15.8646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaSi2]
_chemical_formula_sum '[Ca3 Si6]'
_cell_volume [202.9829]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Si Si1 6 0.0000 0.0000 0.1973 1
]
|
0.0
|
Ricci_MP
|
CaSi2
|
15.107
|
15.4538
|
15.6365
|
15.7844
|
mp-2700
|
1
|
1503890758751739.2
|
3225380499448045.0
|
4888910694585848.0
|
6860684280006640.0
|
data_[Ca3Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8437]
_cell_length_b [3.8437]
_cell_length_c [15.8646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaSi2]
_chemical_formula_sum '[Ca3 Si6]'
_cell_volume [202.9829]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Si Si1 6 0.0000 0.0000 0.1973 1
]
|
0.0
|
Ricci_MP
|
CaSi2
|
15.1772
|
15.5086
|
15.6892
|
15.8364
|
mp-2701
|
0
|
115773334705055.31
|
339650662868486.2
|
654993023114420.1
|
1274577439275088.5
|
data_[Nb2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9989]
_cell_length_b [2.9989]
_cell_length_c [5.6184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NbN]
_chemical_formula_sum '[Nb2 N2]'
_cell_volume [43.7598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.3333 0.6667 0.2500 1
N N1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NbN
|
14.0636
|
14.531
|
14.8162
|
15.1054
|
mp-2701
|
1
|
105160029358132.58
|
325796201533449.94
|
630586626163227.1
|
1239186766806882.5
|
data_[Nb2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9989]
_cell_length_b [2.9989]
_cell_length_c [5.6184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NbN]
_chemical_formula_sum '[Nb2 N2]'
_cell_volume [43.7598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.3333 0.6667 0.2500 1
N N1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NbN
|
14.0219
|
14.5129
|
14.7997
|
15.0931
|
mp-2706
|
0
|
930983463798316.4
|
1131916622977613.8
|
1184145784369355.2
|
1153133830563323.8
|
data_[Sn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1584]
_cell_length_b [4.1584]
_cell_length_c [8.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SnF4]
_chemical_formula_sum '[Sn2 F8]'
_cell_volume [144.6927]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.2282 1
F F2 4 0.0000 0.5000 0.0000 1
]
|
3.0989004224364503
|
Ricci_MP
|
SnF4
|
14.9689
|
15.0538
|
15.0734
|
15.0619
|
mp-2706
|
1
|
316358334714279.5
|
721871063416649.9
|
1146319290607584.8
|
1744511419925249.2
|
data_[Sn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1584]
_cell_length_b [4.1584]
_cell_length_c [8.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SnF4]
_chemical_formula_sum '[Sn2 F8]'
_cell_volume [144.6927]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.2282 1
F F2 4 0.0000 0.5000 0.0000 1
]
|
3.0989004224364503
|
Ricci_MP
|
SnF4
|
14.5002
|
14.8585
|
15.0593
|
15.2417
|
mp-2707
|
0
|
208946964797572.5
|
273215718984797.12
|
474210835199957.5
|
964500998116666.0
|
data_[U2Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3118]
_cell_length_b [4.3118]
_cell_length_c [8.6997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [USb2]
_chemical_formula_sum '[U2 Sb4]'
_cell_volume [161.7391]
_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
[
U U0 2 0.0000 0.5000 0.2815 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.5000 0.6432 1
]
|
0.0
|
Ricci_MP
|
USb2
|
14.32
|
14.4365
|
14.676
|
14.9843
|
mp-2707
|
1
|
195276567014926.0
|
262693094007668.62
|
460280711256393.0
|
942525030322983.6
|
data_[U2Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3118]
_cell_length_b [4.3118]
_cell_length_c [8.6997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [USb2]
_chemical_formula_sum '[U2 Sb4]'
_cell_volume [161.7391]
_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
[
U U0 2 0.0000 0.5000 0.2815 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.5000 0.6432 1
]
|
0.0
|
Ricci_MP
|
USb2
|
14.2907
|
14.4194
|
14.663
|
14.9743
|
mp-2713
|
0
|
61665402021338.69
|
60019467809646.44
|
324693482389202.4
|
513933339793526.06
|
data_[Er1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3980]
_cell_length_b [3.3980]
_cell_length_c [3.3980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErIr]
_chemical_formula_sum '[Er1 Ir1]'
_cell_volume [39.2359]
_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
Ir Ir1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErIr
|
13.79
|
13.7783
|
14.5115
|
14.7109
|
mp-2713
|
1
|
45298627246695.65
|
520915547206212.06
|
1009512421557590.4
|
1194560214741964.5
|
data_[Er1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3980]
_cell_length_b [3.3980]
_cell_length_c [3.3980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ErIr]
_chemical_formula_sum '[Er1 Ir1]'
_cell_volume [39.2359]
_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
Ir Ir1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErIr
|
13.6561
|
14.7168
|
15.0041
|
15.0772
|
mp-2715
|
0
|
870930667381008.9
|
1192549213057639.8
|
521675757103433.0
|
105223879232153.62
|
data_[Co4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9383]
_cell_length_b [5.8912]
_cell_length_c [5.9937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoAs2]
_chemical_formula_sum '[Co4 As8]'
_cell_volume [188.4569]
_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
[
Co Co0 4 0.2718 0.5005 0.7856 1
As As1 4 0.1534 0.1340 0.8679 1
As As2 4 0.3431 0.6361 0.1746 1
]
|
0.12379819087107
|
Ricci_MP
|
CoAs2
|
14.94
|
15.0765
|
14.7174
|
14.0221
|
mp-2715
|
1
|
2085444823471396.0
|
2668907096478796.5
|
1737304978052903.0
|
1193297234821502.8
|
data_[Co4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9383]
_cell_length_b [5.8912]
_cell_length_c [5.9937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoAs2]
_chemical_formula_sum '[Co4 As8]'
_cell_volume [188.4569]
_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
[
Co Co0 4 0.2718 0.5005 0.7856 1
As As1 4 0.1534 0.1340 0.8679 1
As As2 4 0.3431 0.6361 0.1746 1
]
|
0.12379819087107
|
Ricci_MP
|
CoAs2
|
15.3192
|
15.4263
|
15.2399
|
15.0767
|
mp-2716
|
0
|
480300470936203.5
|
801511726535248.6
|
1126975756060581.0
|
1824127759168454.8
|
data_[Ti9Ni9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.2781]
_cell_length_b [7.2781]
_cell_length_c [5.3187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [TiNi]
_chemical_formula_sum '[Ti9 Ni9]'
_cell_volume [243.9892]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0131 0.3440 0.3460 1
Ti Ti1 2 0.3333 0.6667 0.0441 1
Ti Ti2 1 0.0000 0.0000 0.0000 1
Ni Ni3 6 0.0262 0.3401 0.8590 1
Ni Ni4 2 0.3333 0.6667 0.5863 1
Ni Ni5 1 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiNi
|
14.6815
|
14.9039
|
15.0519
|
15.2611
|
mp-2716
|
1
|
498907961737188.0
|
817175019350081.6
|
1136681191749541.8
|
1822830851849518.0
|
data_[Ti9Ni9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.2781]
_cell_length_b [7.2781]
_cell_length_c [5.3187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [TiNi]
_chemical_formula_sum '[Ti9 Ni9]'
_cell_volume [243.9892]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0131 0.3440 0.3460 1
Ti Ti1 2 0.3333 0.6667 0.0441 1
Ti Ti2 1 0.0000 0.0000 0.0000 1
Ni Ni3 6 0.0262 0.3401 0.8590 1
Ni Ni4 2 0.3333 0.6667 0.5863 1
Ni Ni5 1 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiNi
|
14.698
|
14.9123
|
15.0556
|
15.2607
|
mp-2717
|
0
|
86934783056658.83
|
181062660725702.25
|
239524092208338.72
|
302860323012366.06
|
data_[Zr4Ni14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.6912]
_cell_length_b [8.2317]
_cell_length_c [6.2895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Ni7]
_chemical_formula_sum '[Zr4 Ni14]'
_cell_volume [233.4090]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1071 0.5000 0.7717 1
Ni Ni1 8 0.1265 0.1659 0.8436 1
Ni Ni2 4 0.2500 0.2500 0.5000 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Zr2Ni7
|
13.9392
|
14.2578
|
14.3793
|
14.4812
|
mp-2717
|
1
|
94677444633910.8
|
188401373623615.12
|
244251086362796.88
|
304053945727139.1
|
data_[Zr4Ni14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.6912]
_cell_length_b [8.2317]
_cell_length_c [6.2895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Ni7]
_chemical_formula_sum '[Zr4 Ni14]'
_cell_volume [233.4090]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1071 0.5000 0.7717 1
Ni Ni1 8 0.1265 0.1659 0.8436 1
Ni Ni2 4 0.2500 0.2500 0.5000 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Zr2Ni7
|
13.9762
|
14.2751
|
14.3878
|
14.483
|
mp-2719
|
0
|
99164830551271.23
|
233113063353167.28
|
401665408529272.25
|
618115936379943.5
|
data_[Dy4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1018]
_cell_length_b [7.1018]
_cell_length_c [4.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [DyB4]
_chemical_formula_sum '[Dy4 B16]'
_cell_volume [202.7174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1823 0.6823 0.0000 1
B B1 8 0.0387 0.1761 0.5000 1
B B2 4 0.0000 0.0000 0.2030 1
B B3 4 0.0871 0.4129 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyB4
|
13.9964
|
14.3676
|
14.6039
|
14.7911
|
mp-2719
|
1
|
84888944204173.53
|
221030623025539.28
|
369977047115024.0
|
545448007608594.0
|
data_[Dy4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1018]
_cell_length_b [7.1018]
_cell_length_c [4.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [DyB4]
_chemical_formula_sum '[Dy4 B16]'
_cell_volume [202.7174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1823 0.6823 0.0000 1
B B1 8 0.0387 0.1761 0.5000 1
B B2 4 0.0000 0.0000 0.2030 1
B B3 4 0.0871 0.4129 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyB4
|
13.9289
|
14.3445
|
14.5682
|
14.7368
|
mp-2720
|
0
|
105185271022345.02
|
395715331464787.25
|
888890841782665.1
|
1612021516856555.2
|
data_[Nd8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8126]
_cell_length_b [7.8126]
_cell_length_c [7.8126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdPt2]
_chemical_formula_sum '[Nd8 Pt16]'
_cell_volume [476.8610]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdPt2
|
14.022
|
14.5974
|
14.9488
|
15.2074
|
mp-2720
|
1
|
71687908335669.62
|
315133857503408.3
|
781400578194598.4
|
1505652414579705.0
|
data_[Nd8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8126]
_cell_length_b [7.8126]
_cell_length_c [7.8126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdPt2]
_chemical_formula_sum '[Nd8 Pt16]'
_cell_volume [476.8610]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdPt2
|
13.8554
|
14.4985
|
14.8929
|
15.1777
|
mp-2721
|
0
|
32625854187343.395
|
34857048508600.723
|
53115395459172.99
|
159187933494258.9
|
data_[Ce2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8311]
_cell_length_b [3.8311]
_cell_length_c [6.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ce2O3]
_chemical_formula_sum '[Ce2 O3]'
_cell_volume [77.1691]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.3333 0.6667 0.2459 1
O O1 2 0.3333 0.6667 0.6426 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ce2O3
|
13.5136
|
13.5423
|
13.7252
|
14.2019
|
mp-2721
|
1
|
30113406202015.406
|
34648009770971.395
|
53450526845017.68
|
158906699637405.25
|
data_[Ce2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8311]
_cell_length_b [3.8311]
_cell_length_c [6.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ce2O3]
_chemical_formula_sum '[Ce2 O3]'
_cell_volume [77.1691]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.3333 0.6667 0.2459 1
O O1 2 0.3333 0.6667 0.6426 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ce2O3
|
13.4788
|
13.5397
|
13.728
|
14.2011
|
mp-2723
|
0
|
4875822921243.825
|
9228200991182.086
|
23466503818914.34
|
95993555140641.06
|
data_[Ir2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5449]
_cell_length_b [4.5449]
_cell_length_c [3.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [IrO2]
_chemical_formula_sum '[Ir2 O4]'
_cell_volume [65.8840]
_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
[
Ir Ir0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1916 0.8084 0.5000 1
]
|
0.0
|
Ricci_MP
|
IrO2
|
12.688
|
12.9651
|
13.3704
|
13.9822
|
mp-2723
|
1
|
6500873048189.563
|
12375796846405.695
|
29081499101837.08
|
107615452468961.52
|
data_[Ir2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5449]
_cell_length_b [4.5449]
_cell_length_c [3.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [IrO2]
_chemical_formula_sum '[Ir2 O4]'
_cell_volume [65.8840]
_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
[
Ir Ir0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1916 0.8084 0.5000 1
]
|
0.0
|
Ricci_MP
|
IrO2
|
12.813
|
13.0926
|
13.4636
|
14.0319
|
mp-2724
|
0
|
5082376489700.987
|
15474358040053.352
|
33427895521599.73
|
71240619362444.66
|
data_[Tb4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2292]
_cell_length_b [6.2292]
_cell_length_c [6.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbSb]
_chemical_formula_sum '[Tb4 Sb4]'
_cell_volume [241.7089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbSb
|
12.7061
|
13.1896
|
13.5241
|
13.8527
|
mp-2724
|
1
|
16578293115442.96
|
35890120285663.97
|
74197594666632.06
|
153521475526692.44
|
data_[Tb4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2292]
_cell_length_b [6.2292]
_cell_length_c [6.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbSb]
_chemical_formula_sum '[Tb4 Sb4]'
_cell_volume [241.7089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbSb
|
13.2195
|
13.555
|
13.8704
|
14.1862
|
mp-2725
|
0
|
484059923127630.0
|
210670752450016.1
|
1442130645295.1853
|
283091108264379.8
|
data_[Tb8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5974]
_cell_length_b [7.5974]
_cell_length_c [7.5974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbIr2]
_chemical_formula_sum '[Tb8 Ir16]'
_cell_volume [438.5242]
_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
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TbIr2
|
14.6849
|
14.3236
|
12.159
|
14.4519
|
mp-2725
|
1
|
344122001766839.6
|
111908457577228.69
|
4987250426841.236
|
370130718823640.8
|
data_[Tb8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5974]
_cell_length_b [7.5974]
_cell_length_c [7.5974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbIr2]
_chemical_formula_sum '[Tb8 Ir16]'
_cell_volume [438.5242]
_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
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TbIr2
|
14.5367
|
14.0489
|
12.6979
|
14.5684
|
mp-2729
|
0
|
7925723699067.567
|
25578592360267.41
|
142046079222652.53
|
335781962588071.4
|
data_[Sn28Os12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [9.5070]
_cell_length_b [9.5070]
_cell_length_c [9.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Sn7Os3]
_chemical_formula_sum '[Sn28 Os12]'
_cell_volume [859.2782]
_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 16 0.1610 0.8390 0.8390 1
Sn Sn1 12 0.0000 0.2500 0.5000 1
Os Os2 12 0.0000 0.0000 0.3441 1
]
|
0.0
|
Ricci_MP
|
Sn7Os3
|
12.899
|
13.4079
|
14.1524
|
14.5261
|
mp-2729
|
1
|
12543607625008.75
|
20679638319771.92
|
131399605887647.31
|
315416461433264.25
|
data_[Sn28Os12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [9.5070]
_cell_length_b [9.5070]
_cell_length_c [9.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Sn7Os3]
_chemical_formula_sum '[Sn28 Os12]'
_cell_volume [859.2782]
_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 16 0.1610 0.8390 0.8390 1
Sn Sn1 12 0.0000 0.2500 0.5000 1
Os Os2 12 0.0000 0.0000 0.3441 1
]
|
0.0
|
Ricci_MP
|
Sn7Os3
|
13.0984
|
13.3155
|
14.1186
|
14.4989
|
mp-2730
|
0
|
1384397068692469.5
|
2128658629980076.0
|
2389149527758764.0
|
2177311416139853.5
|
data_[Hg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6604]
_cell_length_b [6.6604]
_cell_length_c [6.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [295.4613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.2500 0.2500 0.7500 1
]
|
0.0
|
Ricci_MP
|
HgTe
|
15.1413
|
15.3281
|
15.3782
|
15.3379
|
mp-2730
|
1
|
77377159379535.39
|
205890045255005.03
|
444592944267957.5
|
1009015889678149.0
|
data_[Hg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6604]
_cell_length_b [6.6604]
_cell_length_c [6.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [295.4613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.2500 0.2500 0.7500 1
]
|
0.0
|
Ricci_MP
|
HgTe
|
13.8886
|
14.3136
|
14.648
|
15.0039
|
mp-2733
|
0
|
162788219985601.84
|
97633139885720.0
|
80609633233534.62
|
276553678870889.88
|
data_[Al16Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2324]
_cell_length_b [3.6542]
_cell_length_c [10.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al8Mo3]
_chemical_formula_sum '[Al16 Mo6]'
_cell_volume [334.2965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0398 0.5000 0.8209 1
Al Al1 4 0.1318 0.5000 0.4583 1
Al Al2 4 0.1865 0.0000 0.2779 1
Al Al3 4 0.2277 0.5000 0.0902 1
Mo Mo4 4 0.0946 0.0000 0.6595 1
Mo Mo5 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al8Mo3
|
14.2116
|
13.9896
|
13.9064
|
14.4418
|
mp-2733
|
1
|
368662123998660.2
|
500172490926194.9
|
586582824195119.4
|
782014369656626.0
|
data_[Al16Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2324]
_cell_length_b [3.6542]
_cell_length_c [10.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al8Mo3]
_chemical_formula_sum '[Al16 Mo6]'
_cell_volume [334.2965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0398 0.5000 0.8209 1
Al Al1 4 0.1318 0.5000 0.4583 1
Al Al2 4 0.1865 0.0000 0.2779 1
Al Al3 4 0.2277 0.5000 0.0902 1
Mo Mo4 4 0.0946 0.0000 0.6595 1
Mo Mo5 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al8Mo3
|
14.5666
|
14.6991
|
14.7683
|
14.8932
|
mp-2738
|
0
|
29824741053749.24
|
68590113644984.31
|
102782505260090.23
|
120564957560173.84
|
data_[Dy4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0331]
_cell_length_b [4.1695]
_cell_length_c [5.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyNi]
_chemical_formula_sum '[Dy4 Ni4]'
_cell_volume [159.0122]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1803 0.2500 0.1338 1
Ni Ni1 4 0.0372 0.2500 0.6272 1
]
|
0.0
|
Ricci_MP
|
DyNi
|
13.4746
|
13.8363
|
14.0119
|
14.0812
|
mp-2738
|
1
|
30270721034095.91
|
75438413682325.84
|
113289447817080.69
|
131617874573932.23
|
data_[Dy4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0331]
_cell_length_b [4.1695]
_cell_length_c [5.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyNi]
_chemical_formula_sum '[Dy4 Ni4]'
_cell_volume [159.0122]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1803 0.2500 0.1338 1
Ni Ni1 4 0.0372 0.2500 0.6272 1
]
|
0.0
|
Ricci_MP
|
DyNi
|
13.481
|
13.8776
|
14.0542
|
14.1193
|
mp-2739
|
0
|
1082512795813728.0
|
1297537990021223.5
|
1439590214586526.2
|
1551748955594900.0
|
data_[Te4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [4.9689]
_cell_length_b [4.9689]
_cell_length_c [7.6258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te4 O8]'
_cell_volume [188.2785]
_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 0.0316 0.0316 0.0000 1
O O1 8 0.1454 0.2548 0.8095 1
]
|
2.81410607895769
|
Ricci_MP
|
TeO2
|
15.0344
|
15.1131
|
15.1582
|
15.1908
|
mp-2739
|
1
|
1481037282823918.2
|
2277459117944620.0
|
2789479308720785.0
|
3235323419934169.0
|
data_[Te4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [4.9689]
_cell_length_b [4.9689]
_cell_length_c [7.6258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te4 O8]'
_cell_volume [188.2785]
_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 0.0316 0.0316 0.0000 1
O O1 8 0.1454 0.2548 0.8095 1
]
|
2.81410607895769
|
Ricci_MP
|
TeO2
|
15.1706
|
15.3575
|
15.4455
|
15.5099
|
mp-2740
|
0
|
41410261755983.805
|
200110611370532.9
|
523666441045558.0
|
1147267763844581.0
|
data_[Er1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8943]
_cell_length_b [4.8943]
_cell_length_c [3.9493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ErCo5]
_chemical_formula_sum '[Er1 Co5]'
_cell_volume [81.9297]
_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
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
ErCo5
|
13.6171
|
14.3013
|
14.7191
|
15.0597
|
mp-2740
|
1
|
42060281095719.48
|
199674056797946.0
|
521613444030128.5
|
1144102294683042.2
|
data_[Er1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8943]
_cell_length_b [4.8943]
_cell_length_c [3.9493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ErCo5]
_chemical_formula_sum '[Er1 Co5]'
_cell_volume [81.9297]
_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
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
ErCo5
|
13.6239
|
14.3003
|
14.7173
|
15.0585
|
mp-2741
|
0
|
1682364826602551.0
|
2221018073047479.2
|
2528311271379233.0
|
2722955772785301.0
|
data_[Ca4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5161]
_cell_length_b [5.5161]
_cell_length_c [5.5161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaF2]
_chemical_formula_sum '[Ca4 F8]'
_cell_volume [167.8360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
7.11479726957104
|
Ricci_MP
|
CaF2
|
15.2259
|
15.3466
|
15.4028
|
15.435
|
mp-2741
|
1
|
276780164929881.3
|
656072553543130.9
|
1074886008974085.6
|
1685071978997988.8
|
data_[Ca4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5161]
_cell_length_b [5.5161]
_cell_length_c [5.5161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaF2]
_chemical_formula_sum '[Ca4 F8]'
_cell_volume [167.8360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
7.11479726957104
|
Ricci_MP
|
CaF2
|
14.4421
|
14.817
|
15.0314
|
15.2266
|
mp-2746
|
0
|
5179543594776.7
|
4832773071118.3
|
88861285304331.7
|
285414312237395.75
|
data_[Mo4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.3831]
_cell_length_b [4.3831]
_cell_length_c [4.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MoC]
_chemical_formula_sum '[Mo4 C4]'
_cell_volume [84.2079]
_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 0.0000 0.0000 0.5000 1
C C1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MoC
|
12.7143
|
12.6842
|
13.9487
|
14.4555
|
mp-2746
|
1
|
3724942825509.11
|
9558456556126.062
|
110914093156858.58
|
321236040622006.7
|
data_[Mo4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.3831]
_cell_length_b [4.3831]
_cell_length_c [4.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MoC]
_chemical_formula_sum '[Mo4 C4]'
_cell_volume [84.2079]
_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 0.0000 0.0000 0.5000 1
C C1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MoC
|
12.5711
|
12.9804
|
14.045
|
14.5068
|
mp-2747
|
0
|
87951528033437.45
|
480860122839.62897
|
1109715963.385755
|
6200301153757.44
|
data_[Tb1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1390]
_cell_length_b [4.1390]
_cell_length_c [4.1390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbPd3]
_chemical_formula_sum '[Tb1 Pd3]'
_cell_volume [70.9065]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TbPd3
|
13.9442
|
11.682
|
9.0452
|
12.7924
|
mp-2747
|
1
|
68228051271847.41
|
32105611557.44604
|
59447360418.33075
|
6703025931852.38
|
data_[Tb1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1390]
_cell_length_b [4.1390]
_cell_length_c [4.1390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbPd3]
_chemical_formula_sum '[Tb1 Pd3]'
_cell_volume [70.9065]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TbPd3
|
13.834
|
10.5066
|
10.7741
|
12.8263
|
mp-2749
|
0
|
131434973255694.14
|
181653265019387.44
|
146662050567324.2
|
95985042156140.77
|
data_[Ti8Be16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.4295]
_cell_length_b [6.4295]
_cell_length_c [6.4295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TiBe2]
_chemical_formula_sum '[Ti8 Be16]'
_cell_volume [265.7889]
_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
[
Ti Ti0 8 0.0000 0.0000 0.5000 1
Be Be1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TiBe2
|
14.1187
|
14.2592
|
14.1663
|
13.9822
|
mp-2749
|
1
|
131522359817731.08
|
171981937938638.1
|
131159647195558.44
|
81866027058721.9
|
data_[Ti8Be16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.4295]
_cell_length_b [6.4295]
_cell_length_c [6.4295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TiBe2]
_chemical_formula_sum '[Ti8 Be16]'
_cell_volume [265.7889]
_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
[
Ti Ti0 8 0.0000 0.0000 0.5000 1
Be Be1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TiBe2
|
14.119
|
14.2355
|
14.1178
|
13.9131
|
mp-2750
|
0
|
108111541440970.12
|
183974177881157.75
|
214817884796248.9
|
220971115208627.28
|
data_[Cr8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8973]
_cell_length_b [6.8973]
_cell_length_c [12.3001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cr2Te3]
_chemical_formula_sum '[Cr8 Te12]'
_cell_volume [506.7468]
_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
[
Cr Cr0 4 0.3333 0.6667 0.9928 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.3333 0.6667 0.2500 1
Te Te3 12 0.0049 0.3343 0.3776 1
]
|
0.0
|
Ricci_MP
|
Cr2Te3
|
14.0339
|
14.2648
|
14.3321
|
14.3443
|
mp-2750
|
1
|
129967145842034.08
|
201330728464185.3
|
223275155486923.5
|
222557073836835.2
|
data_[Cr8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8973]
_cell_length_b [6.8973]
_cell_length_c [12.3001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Cr2Te3]
_chemical_formula_sum '[Cr8 Te12]'
_cell_volume [506.7468]
_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
[
Cr Cr0 4 0.3333 0.6667 0.9928 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.3333 0.6667 0.2500 1
Te Te3 12 0.0049 0.3343 0.3776 1
]
|
0.0
|
Ricci_MP
|
Cr2Te3
|
14.1138
|
14.3039
|
14.3488
|
14.3474
|
mp-2751
|
0
|
38619693074760.12
|
14441124539345.072
|
81952664125281.8
|
150322711767119.28
|
data_[Yb1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7310]
_cell_length_b [4.7310]
_cell_length_c [4.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbSn3]
_chemical_formula_sum '[Yb1 Sn3]'
_cell_volume [105.8882]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Sn Sn1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YbSn3
|
13.5868
|
13.1596
|
13.9136
|
14.177
|
mp-2751
|
1
|
189907350723981.84
|
380563293020536.56
|
692288916800921.0
|
770705168127318.4
|
data_[Yb1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7310]
_cell_length_b [4.7310]
_cell_length_c [4.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbSn3]
_chemical_formula_sum '[Yb1 Sn3]'
_cell_volume [105.8882]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Sn Sn1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YbSn3
|
14.2785
|
14.5804
|
14.8403
|
14.8869
|
mp-2752
|
0
|
11900991721239.354
|
91509198740968.62
|
512195985124429.25
|
1280309115340879.5
|
data_[Nb6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.2563]
_cell_length_b [5.2563]
_cell_length_c [5.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Au]
_chemical_formula_sum '[Nb6 Au2]'
_cell_volume [145.2277]
_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
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Au
|
13.0756
|
13.9615
|
14.7094
|
15.1073
|
mp-2752
|
1
|
10395098205699.152
|
93335974064227.58
|
513768057861715.7
|
1284794148340794.5
|
data_[Nb6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.2563]
_cell_length_b [5.2563]
_cell_length_c [5.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Au]
_chemical_formula_sum '[Nb6 Au2]'
_cell_volume [145.2277]
_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
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Au
|
13.0168
|
13.97
|
14.7108
|
15.1088
|
mp-2753
|
0
|
893318385760817.6
|
1511969245587062.8
|
1903695111679464.0
|
2101517934291652.8
|
data_[Tl16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3585]
_cell_length_b [13.1287]
_cell_length_c [8.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl4S3]
_chemical_formula_sum '[Tl16 S12]'
_cell_volume [869.1335]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0873 0.5341 0.2765 1
Tl Tl1 4 0.1973 0.7100 0.9155 1
Tl Tl2 4 0.2929 0.2240 0.4599 1
Tl Tl3 4 0.4712 0.0019 0.2292 1
S S4 4 0.0387 0.1656 0.9157 1
S S5 4 0.2408 0.0278 0.4572 1
S S6 4 0.4917 0.2471 0.2559 1
]
|
0.8600974210468799
|
Ricci_MP
|
Tl4S3
|
14.951
|
15.1795
|
15.2796
|
15.3225
|
mp-2753
|
1
|
1008270055620170.0
|
1708088074530757.2
|
2064187275630740.8
|
2175274198755660.0
|
data_[Tl16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3585]
_cell_length_b [13.1287]
_cell_length_c [8.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl4S3]
_chemical_formula_sum '[Tl16 S12]'
_cell_volume [869.1335]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0873 0.5341 0.2765 1
Tl Tl1 4 0.1973 0.7100 0.9155 1
Tl Tl2 4 0.2929 0.2240 0.4599 1
Tl Tl3 4 0.4712 0.0019 0.2292 1
S S4 4 0.0387 0.1656 0.9157 1
S S5 4 0.2408 0.0278 0.4572 1
S S6 4 0.4917 0.2471 0.2559 1
]
|
0.8600974210468799
|
Ricci_MP
|
Tl4S3
|
15.0036
|
15.2325
|
15.3147
|
15.3375
|
mp-2754
|
0
|
74409911003960.48
|
12587190515685.342
|
278796136256607.6
|
731167396116319.6
|
data_[Hf64Fe32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.9926]
_cell_length_b [11.9926]
_cell_length_c [11.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Hf2Fe]
_chemical_formula_sum '[Hf64 Fe32]'
_cell_volume [1724.8095]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 48 0.0000 0.0000 0.1887 1
Hf Hf1 16 0.1250 0.1250 0.6250 1
Fe Fe2 32 0.0904 0.0904 0.4096 1
]
|
0.0
|
Ricci_MP
|
Hf2Fe
|
13.8716
|
13.0999
|
14.4453
|
14.864
|
mp-2754
|
1
|
59353192960509.65
|
14651817801636.648
|
286263032502738.94
|
748062273122700.1
|
data_[Hf64Fe32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.9926]
_cell_length_b [11.9926]
_cell_length_c [11.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Hf2Fe]
_chemical_formula_sum '[Hf64 Fe32]'
_cell_volume [1724.8095]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 48 0.0000 0.0000 0.1887 1
Hf Hf1 16 0.1250 0.1250 0.6250 1
Fe Fe2 32 0.0904 0.0904 0.4096 1
]
|
0.0
|
Ricci_MP
|
Hf2Fe
|
13.7734
|
13.1659
|
14.4568
|
14.8739
|
mp-2755
|
0
|
4489193262282.818
|
20222979300762.66
|
56974902130175.28
|
130864579590359.16
|
data_[Si1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7894]
_cell_length_b [3.7894]
_cell_length_c [7.1979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SiTe2]
_chemical_formula_sum '[Si1 Te2]'
_cell_volume [89.5091]
_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
[
Si Si0 1 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.7727 1
]
|
0.0
|
Ricci_MP
|
SiTe2
|
12.6522
|
13.3058
|
13.7557
|
14.1168
|
mp-2755
|
1
|
5758263879030.614
|
21717601590479.68
|
64665107093491.47
|
139618974347160.12
|
data_[Si1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7894]
_cell_length_b [3.7894]
_cell_length_c [7.1979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SiTe2]
_chemical_formula_sum '[Si1 Te2]'
_cell_volume [89.5091]
_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
[
Si Si0 1 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.7727 1
]
|
0.0
|
Ricci_MP
|
SiTe2
|
12.7603
|
13.3368
|
13.8107
|
14.1449
|
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