Dataset Viewer
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-1
|
0
|
6260571285380.466
|
21805392281582.426
|
39071620100014.63
|
66121404635033.43
|
data_[Cs2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [6.1100]
_cell_length_b [6.1100]
_cell_length_c [6.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Cs]
_chemical_formula_sum '[Cs2]'
_cell_volume [228.1036]
_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
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cs
|
12.7966
|
13.3386
|
13.5919
|
13.8203
|
mp-1
|
1
|
5683280345197.379
|
13807925476444.367
|
25201555266393.16
|
42989472300073.52
|
data_[Cs2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [6.1100]
_cell_length_b [6.1100]
_cell_length_c [6.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Cs]
_chemical_formula_sum '[Cs2]'
_cell_volume [228.1036]
_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
[
Cs Cs0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cs
|
12.7546
|
13.1401
|
13.4014
|
13.6334
|
mp-2
|
0
|
701436288999140.5
|
1985222914211786.0
|
3039218486197198.0
|
4315584005205056.0
|
data_[Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.9571]
_cell_length_b [3.9571]
_cell_length_c [3.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pd]
_chemical_formula_sum '[Pd4]'
_cell_volume [61.9612]
_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
[
Pd Pd0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pd
|
14.846
|
15.2978
|
15.4828
|
15.635
|
mp-2
|
1
|
698066981318891.9
|
1968293480402828.8
|
3014774418484202.5
|
4282796250481575.0
|
data_[Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.9571]
_cell_length_b [3.9571]
_cell_length_c [3.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pd]
_chemical_formula_sum '[Pd4]'
_cell_volume [61.9612]
_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
[
Pd Pd0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pd
|
14.8439
|
15.2941
|
15.4793
|
15.6317
|
mp-3
|
0
|
3824866282780.1074
|
13133562338629.46
|
26190988642433.586
|
42119172145174.48
|
data_[Cs4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.1444]
_cell_length_b [5.1444]
_cell_length_c [18.6092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cs]
_chemical_formula_sum '[Cs4]'
_cell_volume [492.4909]
_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
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Cs
|
12.5826
|
13.1184
|
13.4182
|
13.6245
|
mp-3
|
1
|
3195586459512.1763
|
13411632257623.943
|
29908205630825.184
|
50483265636449.84
|
data_[Cs4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.1444]
_cell_length_b [5.1444]
_cell_length_c [18.6092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cs]
_chemical_formula_sum '[Cs4]'
_cell_volume [492.4909]
_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
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Cs
|
12.5046
|
13.1275
|
13.4758
|
13.7031
|
mp-7
|
0
|
724606381613183.6
|
782512059225005.0
|
789000016774648.1
|
772096229711048.4
|
data_[S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0797]
_cell_length_b [11.0797]
_cell_length_c [5.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [S]
_chemical_formula_sum '[S18]'
_cell_volume [567.5974]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 18 0.0409 0.1858 0.0834 1
]
|
2.4412965143837604
|
Ricci_MP
|
S
|
14.8601
|
14.8935
|
14.8971
|
14.8877
|
mp-7
|
1
|
1378841339167002.8
|
1523098452443539.2
|
1554366932922156.2
|
1511491800890838.0
|
data_[S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0797]
_cell_length_b [11.0797]
_cell_length_c [5.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [S]
_chemical_formula_sum '[S18]'
_cell_volume [567.5974]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 18 0.0409 0.1858 0.0834 1
]
|
2.4412965143837604
|
Ricci_MP
|
S
|
15.1395
|
15.1827
|
15.1916
|
15.1794
|
mp-8
|
0
|
60632907401734.48
|
80072056587299.33
|
183367791690331.9
|
423949228926838.0
|
data_[Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7811]
_cell_length_b [2.7811]
_cell_length_c [4.4971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Re]
_chemical_formula_sum '[Re2]'
_cell_volume [30.1220]
_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
[
Re Re0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Re
|
13.7827
|
13.9035
|
14.2633
|
14.6273
|
mp-8
|
1
|
55236107074815.54
|
77279078838304.77
|
177787484759557.38
|
412670903729085.75
|
data_[Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7811]
_cell_length_b [2.7811]
_cell_length_c [4.4971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Re]
_chemical_formula_sum '[Re2]'
_cell_volume [30.1220]
_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
[
Re Re0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Re
|
13.7422
|
13.8881
|
14.2499
|
14.6156
|
mp-10
|
0
|
93197118949509.72
|
23484901204044.34
|
25483964719351.047
|
55997492338633.75
|
data_[As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.7375]
_cell_length_b [2.7375]
_cell_length_c [2.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [As]
_chemical_formula_sum '[As1]'
_cell_volume [20.5148]
_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
[
As As0 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
As
|
13.9694
|
13.3708
|
13.4063
|
13.7482
|
mp-10
|
1
|
110840067570811.48
|
18536849748063.19
|
22450661125097.63
|
55441204728320.85
|
data_[As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.7375]
_cell_length_b [2.7375]
_cell_length_c [2.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [As]
_chemical_formula_sum '[As1]'
_cell_volume [20.5148]
_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
[
As As0 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
As
|
14.0447
|
13.268
|
13.3512
|
13.7438
|
mp-11
|
0
|
859713818872563.9
|
1847760727677976.8
|
2284710671582013.0
|
1958954048909295.2
|
data_[As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8279]
_cell_length_b [3.8279]
_cell_length_c [10.6167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [As]
_chemical_formula_sum '[As6]'
_cell_volume [134.7225]
_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
[
As As0 6 0.0000 0.0000 0.2273 1
]
|
0.0
|
Ricci_MP
|
As
|
14.9344
|
15.2666
|
15.3588
|
15.292
|
mp-11
|
1
|
564590680223369.6
|
1063025803588967.4
|
1063798888124616.0
|
648587430356658.9
|
data_[As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8279]
_cell_length_b [3.8279]
_cell_length_c [10.6167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [As]
_chemical_formula_sum '[As6]'
_cell_volume [134.7225]
_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
[
As As0 6 0.0000 0.0000 0.2273 1
]
|
0.0
|
Ricci_MP
|
As
|
14.7517
|
15.0265
|
15.0269
|
14.812
|
mp-13
|
0
|
123969775653807.42
|
341628937308740.06
|
565537849771468.8
|
816110520029860.1
|
data_[Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [2.8401]
_cell_length_b [2.8401]
_cell_length_c [2.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe2]'
_cell_volume [22.9076]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe
|
14.0933
|
14.5336
|
14.7525
|
14.9117
|
mp-13
|
1
|
120851142367466.28
|
343107846930922.2
|
564508252123557.6
|
809090022772734.4
|
data_[Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [2.8401]
_cell_length_b [2.8401]
_cell_length_c [2.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe2]'
_cell_volume [22.9076]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe
|
14.0823
|
14.5354
|
14.7517
|
14.908
|
mp-14
|
0
|
2606751397679673.0
|
3647954538532808.0
|
4215313561491892.0
|
4626896262537877.0
|
data_[Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.5195]
_cell_length_b [4.5195]
_cell_length_c [5.0500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Se]
_chemical_formula_sum '[Se3]'
_cell_volume [89.3290]
_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
[
Se Se0 3 0.0000 0.2192 0.6667 1
]
|
1.05989700703893
|
Ricci_MP
|
Se
|
15.4161
|
15.562
|
15.6248
|
15.6653
|
mp-14
|
1
|
386940071453912.06
|
1036751755237222.8
|
1864439800217906.5
|
2989263507957588.0
|
data_[Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.5195]
_cell_length_b [4.5195]
_cell_length_c [5.0500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Se]
_chemical_formula_sum '[Se3]'
_cell_volume [89.3290]
_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
[
Se Se0 3 0.0000 0.2192 0.6667 1
]
|
1.05989700703893
|
Ricci_MP
|
Se
|
14.5876
|
15.0157
|
15.2705
|
15.4756
|
mp-17
|
0
|
2963460871718.0767
|
13138672186313.271
|
106162598548519.7
|
244586040872976.1
|
data_[Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.5465]
_cell_length_b [4.5465]
_cell_length_c [4.5465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr]
_chemical_formula_sum '[Cr8]'
_cell_volume [93.9816]
_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
[
Cr Cr0 6 0.0000 0.5000 0.2500 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr
|
12.4718
|
13.1186
|
14.026
|
14.3884
|
mp-17
|
1
|
3143189648763.389
|
12137769206367.97
|
105973062461766.0
|
249179554138819.72
|
data_[Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.5465]
_cell_length_b [4.5465]
_cell_length_c [4.5465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr]
_chemical_formula_sum '[Cr8]'
_cell_volume [93.9816]
_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
[
Cr Cr0 6 0.0000 0.5000 0.2500 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr
|
12.4974
|
13.0841
|
14.0252
|
14.3965
|
mp-18
|
0
|
394146677680762.3
|
627205605653626.9
|
687211781225505.4
|
688130378299625.1
|
data_[Tb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6404]
_cell_length_b [3.6404]
_cell_length_c [5.6636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tb]
_chemical_formula_sum '[Tb2]'
_cell_volume [65.0005]
_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
[
Tb Tb0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Tb
|
14.5957
|
14.7974
|
14.8371
|
14.8377
|
mp-18
|
1
|
436714451001627.0
|
688162126283114.9
|
745292153855238.9
|
734132645941595.5
|
data_[Tb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6404]
_cell_length_b [3.6404]
_cell_length_c [5.6636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tb]
_chemical_formula_sum '[Tb2]'
_cell_volume [65.0005]
_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
[
Tb Tb0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Tb
|
14.6402
|
14.8377
|
14.8723
|
14.8658
|
mp-19
|
0
|
3159383957803268.5
|
6953981335963359.0
|
9686956637643970.0
|
9839040388289482.0
|
data_[Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.5124]
_cell_length_b [4.5124]
_cell_length_c [5.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Te]
_chemical_formula_sum '[Te3]'
_cell_volume [105.0945]
_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
[
Te Te0 3 0.0000 0.2690 0.6667 1
]
|
0.4083068148193
|
Ricci_MP
|
Te
|
15.4996
|
15.8422
|
15.9862
|
15.993
|
mp-19
|
1
|
2400088869621412.5
|
5237306997329079.0
|
7891747343755898.0
|
7087892097372317.0
|
data_[Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.5124]
_cell_length_b [4.5124]
_cell_length_c [5.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Te]
_chemical_formula_sum '[Te3]'
_cell_volume [105.0945]
_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
[
Te Te0 3 0.0000 0.2690 0.6667 1
]
|
0.4083068148193
|
Ricci_MP
|
Te
|
15.3802
|
15.7191
|
15.8972
|
15.8505
|
mp-20
|
0
|
3795444064765593.5
|
1233169439931987.8
|
1100367137330236.6
|
2060218000586422.8
|
data_[Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [2.5002]
_cell_length_b [2.5002]
_cell_length_c [2.5002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Be]
_chemical_formula_sum '[Be2]'
_cell_volume [15.6292]
_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
[
Be Be0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be
|
15.5793
|
15.091
|
15.0415
|
15.3139
|
mp-20
|
1
|
3097658449990837.0
|
1167237051583146.5
|
1152975425449271.2
|
2202379461417988.0
|
data_[Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [2.5002]
_cell_length_b [2.5002]
_cell_length_c [2.5002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Be]
_chemical_formula_sum '[Be2]'
_cell_volume [15.6292]
_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
[
Be Be0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be
|
15.491
|
15.0672
|
15.0618
|
15.3429
|
mp-21
|
0
|
1579731699579876.2
|
1654912011030731.2
|
1223275242694148.2
|
519797427840702.8
|
data_[Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.3855]
_cell_length_b [4.3855]
_cell_length_c [4.3855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca2]'
_cell_volume [84.3447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ca
|
15.1986
|
15.2188
|
15.0875
|
14.7158
|
mp-21
|
1
|
1741878557199767.2
|
1877252336692240.8
|
1410090429872994.2
|
622138063648697.6
|
data_[Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.3855]
_cell_length_b [4.3855]
_cell_length_c [4.3855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca2]'
_cell_volume [84.3447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ca
|
15.241
|
15.2735
|
15.1492
|
14.7939
|
mp-23
|
0
|
847610736063415.4
|
1380438332138561.0
|
1618662962962716.8
|
1418141428128273.0
|
data_[Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5058]
_cell_length_b [3.5058]
_cell_length_c [3.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni]
_chemical_formula_sum '[Ni4]'
_cell_volume [43.0884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ni
|
14.9282
|
15.14
|
15.2092
|
15.1517
|
mp-23
|
1
|
841035214433203.5
|
1372166020689003.8
|
1608561455120865.2
|
1406649163941560.8
|
data_[Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5058]
_cell_length_b [3.5058]
_cell_length_c [3.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni]
_chemical_formula_sum '[Ni4]'
_cell_volume [43.0884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ni
|
14.9248
|
15.1374
|
15.2064
|
15.1482
|
mp-25
|
0
|
536655713699225.5
|
518737552601484.25
|
479628131965668.3
|
425081658615934.7
|
data_[N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.8559]
_cell_length_b [5.8559]
_cell_length_c [5.8559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N8]'
_cell_volume [200.8101]
_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
[
N N0 8 0.0549 0.0549 0.0549 1
]
|
7.331399885096641
|
Ricci_MP
|
N2
|
14.7297
|
14.7149
|
14.6809
|
14.6285
|
mp-25
|
1
|
1024322894645672.0
|
1362897061993556.2
|
1483941672258036.2
|
1445892345093772.2
|
data_[N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.8559]
_cell_length_b [5.8559]
_cell_length_c [5.8559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N8]'
_cell_volume [200.8101]
_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
[
N N0 8 0.0549 0.0549 0.0549 1
]
|
7.331399885096641
|
Ricci_MP
|
N2
|
15.0104
|
15.1345
|
15.1714
|
15.1601
|
mp-26
|
0
|
2067049891199014.0
|
2461646492466110.5
|
2408179998306948.0
|
1833853407829808.0
|
data_[La4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7712]
_cell_length_b [3.7712]
_cell_length_c [12.0649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [La]
_chemical_formula_sum '[La4]'
_cell_volume [148.5979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
La La1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
La
|
15.3154
|
15.3912
|
15.3817
|
15.2634
|
mp-26
|
1
|
1957628095082986.0
|
2475517762787706.5
|
2469591565708088.5
|
1913957135638486.8
|
data_[La4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7712]
_cell_length_b [3.7712]
_cell_length_c [12.0649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [La]
_chemical_formula_sum '[La4]'
_cell_volume [148.5979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
La La1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
La
|
15.2917
|
15.3937
|
15.3926
|
15.2819
|
mp-28
|
0
|
234311548169503.6
|
541996317242348.94
|
1634830209134294.0
|
4814474480952053.0
|
data_[Ce4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7204]
_cell_length_b [4.7204]
_cell_length_c [4.7204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ce]
_chemical_formula_sum '[Ce4]'
_cell_volume [105.1832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ce
|
14.3698
|
14.734
|
15.2135
|
15.6825
|
mp-28
|
1
|
214264995415386.03
|
501520880026369.75
|
1571577931132148.8
|
4745561761394671.0
|
data_[Ce4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7204]
_cell_length_b [4.7204]
_cell_length_c [4.7204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ce]
_chemical_formula_sum '[Ce4]'
_cell_volume [105.1832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ce
|
14.331
|
14.7003
|
15.1963
|
15.6763
|
mp-32
|
0
|
1578347058146382.0
|
2411054508080126.0
|
2070895498109108.0
|
791273625942168.0
|
data_[Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [5.7629]
_cell_length_b [5.7629]
_cell_length_c [5.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge8]'
_cell_volume [191.3880]
_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
[
Ge Ge0 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ge
|
15.1982
|
15.3822
|
15.3162
|
14.8983
|
mp-32
|
1
|
1246546783973527.8
|
2770767226073593.0
|
4037915937566489.5
|
4706294161112935.0
|
data_[Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [5.7629]
_cell_length_b [5.7629]
_cell_length_c [5.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge8]'
_cell_volume [191.3880]
_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
[
Ge Ge0 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ge
|
15.0957
|
15.4426
|
15.6062
|
15.6727
|
mp-33
|
0
|
47041836606995.52
|
136249347536547.12
|
228829644481563.1
|
382997137090972.0
|
data_[Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7329]
_cell_length_b [2.7329]
_cell_length_c [4.3139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ru]
_chemical_formula_sum '[Ru2]'
_cell_volume [27.9036]
_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
[
Ru Ru0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ru
|
13.6725
|
14.1343
|
14.3595
|
14.5832
|
mp-33
|
1
|
58305876666606.27
|
136900769541201.86
|
228523357709175.1
|
385821119398019.7
|
data_[Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7329]
_cell_length_b [2.7329]
_cell_length_c [4.3139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ru]
_chemical_formula_sum '[Ru2]'
_cell_volume [27.9036]
_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
[
Ru Ru0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ru
|
13.7657
|
14.1364
|
14.3589
|
14.5864
|
mp-36
|
0
|
190274068338343.2
|
464473710593808.94
|
558643174785912.8
|
277931212843607.84
|
data_[Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6190]
_cell_length_b [4.6190]
_cell_length_c [4.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sc]
_chemical_formula_sum '[Sc4]'
_cell_volume [98.5440]
_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
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sc
|
14.2794
|
14.667
|
14.7471
|
14.4439
|
mp-36
|
1
|
205831873652800.53
|
493247509882790.3
|
588617428531817.2
|
295371251736902.0
|
data_[Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6190]
_cell_length_b [4.6190]
_cell_length_c [4.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sc]
_chemical_formula_sum '[Sc4]'
_cell_volume [98.5440]
_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
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sc
|
14.3135
|
14.6931
|
14.7698
|
14.4704
|
mp-37
|
0
|
675532307016972.5
|
557899770468351.1
|
801694892641177.6
|
1266450596260458.2
|
data_[Th4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.0412]
_cell_length_b [5.0412]
_cell_length_c [5.0412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Th]
_chemical_formula_sum '[Th4]'
_cell_volume [128.1169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Th
|
14.8296
|
14.7466
|
14.904
|
15.1026
|
mp-37
|
1
|
669464603083484.1
|
585049533246252.4
|
841480647340592.6
|
1317572576168784.8
|
data_[Th4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.0412]
_cell_length_b [5.0412]
_cell_length_c [5.0412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Th]
_chemical_formula_sum '[Th4]'
_cell_volume [128.1169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Th
|
14.8257
|
14.7672
|
14.925
|
15.1198
|
mp-38
|
0
|
1328423830668704.8
|
2134025084406535.2
|
2455905259871395.5
|
2468621362289256.0
|
data_[Pr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7430]
_cell_length_b [3.7430]
_cell_length_c [12.0228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Pr]
_chemical_formula_sum '[Pr4]'
_cell_volume [145.8719]
_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
[
Pr Pr0 2 0.0000 0.0000 0.0000 1
Pr Pr1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Pr
|
15.1233
|
15.3292
|
15.3902
|
15.3925
|
mp-38
|
1
|
1267193039263052.8
|
2060638811191378.0
|
2424558391381040.0
|
2480517613097154.0
|
data_[Pr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7430]
_cell_length_b [3.7430]
_cell_length_c [12.0228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Pr]
_chemical_formula_sum '[Pr4]'
_cell_volume [145.8719]
_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
[
Pr Pr0 2 0.0000 0.0000 0.0000 1
Pr Pr1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Pr
|
15.1028
|
15.314
|
15.3846
|
15.3945
|
mp-39
|
0
|
10009162212602.39
|
74918034441633.77
|
170029919823184.12
|
319727012238404.5
|
data_[Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.9635]
_cell_length_b [3.9635]
_cell_length_c [3.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Tl]
_chemical_formula_sum '[Tl2]'
_cell_volume [62.2658]
_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
[
Tl Tl0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Tl
|
13.0004
|
13.8746
|
14.2305
|
14.5048
|
mp-39
|
1
|
1432439308001.8647
|
89925925302692.81
|
187753929947709.88
|
344156338901282.8
|
data_[Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.9635]
_cell_length_b [3.9635]
_cell_length_c [3.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Tl]
_chemical_formula_sum '[Tl2]'
_cell_volume [62.2658]
_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
[
Tl Tl0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Tl
|
12.1561
|
13.9539
|
14.2736
|
14.5368
|
mp-41
|
0
|
4524451126507.653
|
12409155057313.334
|
217390739915539.7
|
1092269516924752.0
|
data_[Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.5833]
_cell_length_b [3.5833]
_cell_length_c [3.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Zr]
_chemical_formula_sum '[Zr2]'
_cell_volume [46.0087]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr
|
12.6556
|
13.0937
|
14.3372
|
15.0383
|
mp-41
|
1
|
3371602616973.3945
|
16242882893216.535
|
234851651268816.1
|
1124166109820084.0
|
data_[Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.5833]
_cell_length_b [3.5833]
_cell_length_c [3.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Zr]
_chemical_formula_sum '[Zr2]'
_cell_volume [46.0087]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr
|
12.5278
|
13.2107
|
14.3708
|
15.0508
|
mp-42
|
0
|
43495536292012.445
|
14383627692310.89
|
315850073642.52216
|
19261156981380.348
|
data_[Ta30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [10.2476]
_cell_length_b [10.2476]
_cell_length_c [5.3468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ta]
_chemical_formula_sum '[Ta30]'
_cell_volume [561.4841]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0348 0.8711 0.2571 1
Ta Ta1 8 0.0674 0.7613 0.7567 1
Ta Ta2 4 0.1048 0.6048 0.2595 1
Ta Ta3 4 0.1810 0.3190 0.0024 1
Ta Ta4 4 0.1813 0.3187 0.5007 1
Ta Ta5 2 0.0000 0.5000 0.7572 1
]
|
0.0
|
Ricci_MP
|
Ta
|
13.6384
|
13.1579
|
11.4995
|
13.2847
|
mp-42
|
1
|
49891264405457.09
|
12860693762287.293
|
200392988018.0896
|
25977726871397.28
|
data_[Ta30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [10.2476]
_cell_length_b [10.2476]
_cell_length_c [5.3468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ta]
_chemical_formula_sum '[Ta30]'
_cell_volume [561.4841]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0348 0.8711 0.2571 1
Ta Ta1 8 0.0674 0.7613 0.7567 1
Ta Ta2 4 0.1048 0.6048 0.2595 1
Ta Ta3 4 0.1810 0.3190 0.0024 1
Ta Ta4 4 0.1813 0.3187 0.5007 1
Ta Ta5 2 0.0000 0.5000 0.7572 1
]
|
0.0
|
Ricci_MP
|
Ta
|
13.698
|
13.1093
|
11.3019
|
13.4146
|
mp-43
|
0
|
49588034654205.38
|
110271050977578.2
|
176198274239132.16
|
262533321521023.72
|
data_[U30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [10.4185]
_cell_length_b [10.4185]
_cell_length_c [5.7057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [U]
_chemical_formula_sum '[U30]'
_cell_volume [619.3308]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.0497 0.3587 0.1906 1
U U1 8 0.0557 0.2712 0.7498 1
U U2 4 0.1097 0.1097 0.2674 1
U U3 4 0.1769 0.8231 0.9987 1
U U4 4 0.1771 0.8229 0.4476 1
U U5 2 0.0000 0.0000 0.7311 1
]
|
0.0
|
Ricci_MP
|
U
|
13.6954
|
14.0425
|
14.246
|
14.4192
|
mp-43
|
1
|
50389873907955.59
|
112852968495935.95
|
180478172616823.8
|
267844870425138.4
|
data_[U30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [10.4185]
_cell_length_b [10.4185]
_cell_length_c [5.7057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [U]
_chemical_formula_sum '[U30]'
_cell_volume [619.3308]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.0497 0.3587 0.1906 1
U U1 8 0.0557 0.2712 0.7498 1
U U2 4 0.1097 0.1097 0.2674 1
U U3 4 0.1769 0.8231 0.9987 1
U U4 4 0.1771 0.8229 0.4476 1
U U5 2 0.0000 0.0000 0.7311 1
]
|
0.0
|
Ricci_MP
|
U
|
13.7023
|
14.0525
|
14.2564
|
14.4279
|
mp-44
|
0
|
112631275075575.77
|
297982178660121.75
|
485684960084757.94
|
795356027051409.4
|
data_[U4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.8086]
_cell_length_b [5.7975]
_cell_length_c [4.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [U]
_chemical_formula_sum '[U4]'
_cell_volume [79.9445]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0990 0.7500 1
]
|
0.0
|
Ricci_MP
|
U
|
14.0517
|
14.4742
|
14.6864
|
14.9006
|
mp-44
|
1
|
112037188089898.92
|
297808601452432.5
|
486238985706268.2
|
795899941025622.5
|
data_[U4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.8086]
_cell_length_b [5.7975]
_cell_length_c [4.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [U]
_chemical_formula_sum '[U4]'
_cell_volume [79.9445]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0990 0.7500 1
]
|
0.0
|
Ricci_MP
|
U
|
14.0494
|
14.4739
|
14.6868
|
14.9009
|
mp-45
|
0
|
2579769869989.6143
|
12242430932685.182
|
15772412367408.662
|
5995855595416.421
|
data_[Ca4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5074]
_cell_length_b [5.5074]
_cell_length_c [5.5074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca4]'
_cell_volume [167.0447]
_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
]
|
0.0
|
Ricci_MP
|
Ca
|
12.4116
|
13.0879
|
13.1979
|
12.7779
|
mp-45
|
1
|
1478052080576.941
|
14216017144874.465
|
22985178097026.82
|
13605834793120.178
|
data_[Ca4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5074]
_cell_length_b [5.5074]
_cell_length_c [5.5074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca4]'
_cell_volume [167.0447]
_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
]
|
0.0
|
Ricci_MP
|
Ca
|
12.1697
|
13.1528
|
13.3614
|
13.1337
|
mp-46
|
0
|
110196041330476.2
|
413185603241097.06
|
962649667578305.6
|
1943434139604477.5
|
data_[Ti2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9338]
_cell_length_b [2.9338]
_cell_length_c [4.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti]
_chemical_formula_sum '[Ti2]'
_cell_volume [34.7139]
_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
[
Ti Ti0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ti
|
14.0422
|
14.6161
|
14.9835
|
15.2886
|
mp-46
|
1
|
114234354807301.06
|
425313886523067.3
|
983121464757814.4
|
1977192047515394.8
|
data_[Ti2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9338]
_cell_length_b [2.9338]
_cell_length_c [4.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti]
_chemical_formula_sum '[Ti2]'
_cell_volume [34.7139]
_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
[
Ti Ti0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ti
|
14.0578
|
14.6287
|
14.9926
|
15.296
|
mp-47
|
0
|
609006718607149.6
|
1299496722399209.5
|
1979272059243232.8
|
2920498963677784.0
|
data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.5131]
_cell_length_b [2.5131]
_cell_length_c [4.1814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [22.8702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.3333 0.6667 0.0628 1
]
|
3.3727013668357704
|
Ricci_MP
|
C
|
14.7846
|
15.1138
|
15.2965
|
15.4655
|
mp-47
|
1
|
498820405371073.75
|
1164484636827633.2
|
1882674333937879.2
|
2925942329701261.0
|
data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.5131]
_cell_length_b [2.5131]
_cell_length_c [4.1814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [22.8702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.3333 0.6667 0.0628 1
]
|
3.3727013668357704
|
Ricci_MP
|
C
|
14.6979
|
15.0661
|
15.2748
|
15.4663
|
mp-48
|
0
|
879953442889516.0
|
2179516921826374.5
|
2735180562330882.5
|
2359171159122862.5
|
data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.4677]
_cell_length_b [2.4677]
_cell_length_c [8.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [45.8032]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0000 0.0000 0.2500 1
C C1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
C
|
14.9445
|
15.3384
|
15.437
|
15.3728
|
mp-48
|
1
|
744224908689614.0
|
2073386475406725.5
|
2728447506864512.5
|
2416300301700102.0
|
data_[C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.4677]
_cell_length_b [2.4677]
_cell_length_c [8.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [C]
_chemical_formula_sum '[C4]'
_cell_volume [45.8032]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0000 0.0000 0.2500 1
C C1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
C
|
14.8717
|
15.3167
|
15.4359
|
15.3832
|
mp-49
|
0
|
12135194959457.13
|
67137334373003.84
|
153616609968591.72
|
305721019946321.6
|
data_[Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7585]
_cell_length_b [2.7585]
_cell_length_c [4.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Os]
_chemical_formula_sum '[Os2]'
_cell_volume [28.7110]
_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
[
Os Os0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Os
|
13.084
|
13.827
|
14.1864
|
14.4853
|
mp-49
|
1
|
3437523621026.576
|
69194295198852.48
|
154591242973474.38
|
307025999176970.6
|
data_[Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7585]
_cell_length_b [2.7585]
_cell_length_c [4.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Os]
_chemical_formula_sum '[Os2]'
_cell_volume [28.7110]
_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
[
Os Os0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Os
|
12.5362
|
13.8401
|
14.1892
|
14.4872
|
mp-53
|
0
|
669054505046641.5
|
172638833362641.53
|
69138677441170.29
|
62296596453802.94
|
data_[P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.4475]
_cell_length_b [2.4475]
_cell_length_c [2.4475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [P]
_chemical_formula_sum '[P1]'
_cell_volume [14.6610]
_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
[
P P0 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
P
|
14.8255
|
14.2371
|
13.8397
|
13.7945
|
mp-53
|
1
|
503031376975508.94
|
136965931032469.3
|
59303446456089.85
|
60116125621180.91
|
data_[P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.4475]
_cell_length_b [2.4475]
_cell_length_c [2.4475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [P]
_chemical_formula_sum '[P1]'
_cell_volume [14.6610]
_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
[
P P0 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
P
|
14.7016
|
14.1366
|
13.7731
|
13.779
|
mp-54
|
0
|
209683240345271.72
|
432335883796930.3
|
756922250445367.5
|
1393855876042509.2
|
data_[Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.5008]
_cell_length_b [2.5008]
_cell_length_c [4.0333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Co]
_chemical_formula_sum '[Co2]'
_cell_volume [21.8447]
_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
[
Co Co0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Co
|
14.3216
|
14.6358
|
14.8791
|
15.1442
|
mp-54
|
1
|
212291315036379.7
|
432555360006040.0
|
756387861368779.4
|
1393745807248339.2
|
data_[Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.5008]
_cell_length_b [2.5008]
_cell_length_c [4.0333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Co]
_chemical_formula_sum '[Co2]'
_cell_volume [21.8447]
_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
[
Co Co0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Co
|
14.3269
|
14.636
|
14.8787
|
15.1442
|
mp-55
|
0
|
35689134902276.53
|
79269493798414.92
|
149199154496923.34
|
310262669545875.44
|
data_[Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0429]
_cell_length_b [4.0429]
_cell_length_c [3.4045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sn]
_chemical_formula_sum '[Sn2]'
_cell_volume [55.6467]
_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
]
|
0.0
|
Ricci_MP
|
Sn
|
13.5525
|
13.8991
|
14.1738
|
14.4917
|
mp-55
|
1
|
23464037449536.31
|
77620265189414.55
|
148448790657289.28
|
308723806536683.44
|
data_[Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0429]
_cell_length_b [4.0429]
_cell_length_c [3.4045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sn]
_chemical_formula_sum '[Sn2]'
_cell_volume [55.6467]
_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
]
|
0.0
|
Ricci_MP
|
Sn
|
13.3704
|
13.89
|
14.1716
|
14.4896
|
mp-56
|
0
|
330906323674103.7
|
717264582031064.8
|
1036485638488898.0
|
1279730450012721.2
|
data_[Ba2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4786]
_cell_length_b [4.4786]
_cell_length_c [7.3520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba]
_chemical_formula_sum '[Ba2]'
_cell_volume [127.7067]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ba
|
14.5197
|
14.8557
|
15.0156
|
15.1071
|
mp-56
|
1
|
323293880101221.5
|
687631472516489.6
|
991705926862512.4
|
1228918281607720.2
|
data_[Ba2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4786]
_cell_length_b [4.4786]
_cell_length_c [7.3520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba]
_chemical_formula_sum '[Ba2]'
_cell_volume [127.7067]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ba
|
14.5096
|
14.8374
|
14.9964
|
15.0895
|
mp-58
|
0
|
74834579152873.73
|
203801392460930.9
|
403538596684972.94
|
806454956258312.6
|
data_[K2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.2621]
_cell_length_b [5.2621]
_cell_length_c [5.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [K]
_chemical_formula_sum '[K2]'
_cell_volume [145.7076]
_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
[
K K0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
K
|
13.8741
|
14.3092
|
14.6059
|
14.9066
|
mp-58
|
1
|
70697601211089.28
|
208234419270905.1
|
407461941187413.3
|
800094270998696.0
|
data_[K2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.2621]
_cell_length_b [5.2621]
_cell_length_c [5.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [K]
_chemical_formula_sum '[K2]'
_cell_volume [145.7076]
_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
[
K K0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
K
|
13.8494
|
14.3186
|
14.6101
|
14.9031
|
mp-64
|
0
|
252142559859663.5
|
480447019554189.3
|
1314329437855777.2
|
3433645646586683.5
|
data_[Ce4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1874]
_cell_length_b [6.1724]
_cell_length_c [5.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce]
_chemical_formula_sum '[Ce4]'
_cell_volume [103.9071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.1010 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ce
|
14.4016
|
14.6816
|
15.1187
|
15.5358
|
mp-64
|
1
|
252335557929607.2
|
478275583792712.7
|
1308544036917381.2
|
3427006284212046.5
|
data_[Ce4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1874]
_cell_length_b [6.1724]
_cell_length_c [5.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce]
_chemical_formula_sum '[Ce4]'
_cell_volume [103.9071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.1010 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ce
|
14.402
|
14.6797
|
15.1168
|
15.5349
|
mp-67
|
0
|
85715893769081.81
|
330301332018863.2
|
622940929590501.6
|
971547991728131.0
|
data_[Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3187]
_cell_length_b [3.3187]
_cell_length_c [5.1780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sc]
_chemical_formula_sum '[Sc2]'
_cell_volume [49.3879]
_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
[
Sc Sc0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Sc
|
13.9331
|
14.5189
|
14.7944
|
14.9875
|
mp-67
|
1
|
95748014874877.88
|
355085904450719.8
|
654586636252115.1
|
1000487554103890.6
|
data_[Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3187]
_cell_length_b [3.3187]
_cell_length_c [5.1780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sc]
_chemical_formula_sum '[Sc2]'
_cell_volume [49.3879]
_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
[
Sc Sc0 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Sc
|
13.9811
|
14.5503
|
14.816
|
15.0002
|
mp-68
|
0
|
218251987450593.5
|
332257606774646.3
|
401235194519243.3
|
432025689732944.2
|
data_[Sm2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6817]
_cell_length_b [3.6817]
_cell_length_c [5.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sm]
_chemical_formula_sum '[Sm2]'
_cell_volume [68.6731]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sm
|
14.339
|
14.5215
|
14.6034
|
14.6355
|
mp-68
|
1
|
221212101392483.84
|
325518331871887.3
|
385255238849345.75
|
410109527444265.6
|
data_[Sm2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6817]
_cell_length_b [3.6817]
_cell_length_c [5.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sm]
_chemical_formula_sum '[Sm2]'
_cell_volume [68.6731]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sm
|
14.3448
|
14.5126
|
14.5857
|
14.6129
|
mp-69
|
0
|
690572377892427.0
|
1209237716575996.2
|
1504854337585539.8
|
1719134803242889.2
|
data_[Sm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6502]
_cell_length_b [3.6502]
_cell_length_c [11.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sm]
_chemical_formula_sum '[Sm4]'
_cell_volume [135.5386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Sm Sm1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sm
|
14.8392
|
15.0825
|
15.1775
|
15.2353
|
mp-69
|
1
|
644459938114181.4
|
1162722602915960.2
|
1473774162908564.2
|
1704778534377339.2
|
data_[Sm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6502]
_cell_length_b [3.6502]
_cell_length_c [11.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sm]
_chemical_formula_sum '[Sm4]'
_cell_volume [135.5386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Sm Sm1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sm
|
14.8092
|
15.0655
|
15.1684
|
15.2317
|
mp-70
|
0
|
54860376753198.6
|
137402667921510.58
|
245075729272289.2
|
418324065259783.7
|
data_[Rb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.6442]
_cell_length_b [5.6442]
_cell_length_c [5.6442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Rb]
_chemical_formula_sum '[Rb2]'
_cell_volume [179.8030]
_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
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Rb
|
13.7393
|
14.138
|
14.3893
|
14.6215
|
mp-70
|
1
|
54738959103546.98
|
126603364031522.42
|
221814089564288.1
|
373590101077113.44
|
data_[Rb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.6442]
_cell_length_b [5.6442]
_cell_length_c [5.6442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Rb]
_chemical_formula_sum '[Rb2]'
_cell_volume [179.8030]
_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
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Rb
|
13.7383
|
14.1024
|
14.346
|
14.5724
|
mp-71
|
0
|
709181464692259.2
|
1487251488216783.2
|
2278905466585698.5
|
2945205400783275.0
|
data_[Yb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.3030]
_cell_length_b [4.3030]
_cell_length_c [4.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Yb]
_chemical_formula_sum '[Yb2]'
_cell_volume [79.6716]
_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
[
Yb Yb0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Yb
|
14.8508
|
15.1724
|
15.3577
|
15.4691
|
mp-71
|
1
|
585369486094980.1
|
1342816761559397.0
|
2075322316286026.8
|
2682338852117096.5
|
data_[Yb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.3030]
_cell_length_b [4.3030]
_cell_length_c [4.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Yb]
_chemical_formula_sum '[Yb2]'
_cell_volume [79.6716]
_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
[
Yb Yb0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Yb
|
14.7674
|
15.128
|
15.3171
|
15.4285
|
mp-72
|
0
|
130663388219783.94
|
489948704432034.2
|
932019836204843.6
|
1369472893405757.0
|
data_[Ti3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.5769]
_cell_length_b [4.5769]
_cell_length_c [2.8287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ti]
_chemical_formula_sum '[Ti3]'
_cell_volume [51.3156]
_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
[
Ti Ti0 2 0.3333 0.6667 0.5000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti
|
14.1162
|
14.6902
|
14.9694
|
15.1366
|
mp-72
|
1
|
152083980971851.94
|
527984260955872.0
|
981026096931089.6
|
1423920710590663.2
|
data_[Ti3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.5769]
_cell_length_b [4.5769]
_cell_length_c [2.8287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ti]
_chemical_formula_sum '[Ti3]'
_cell_volume [51.3156]
_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
[
Ti Ti0 2 0.3333 0.6667 0.5000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti
|
14.1821
|
14.7226
|
14.9917
|
15.1535
|
mp-73
|
0
|
94672571982281.12
|
179533828.2879498
|
158877406110006.47
|
848570137143296.6
|
data_[Ti2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.2515]
_cell_length_b [3.2515]
_cell_length_c [3.2515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ti]
_chemical_formula_sum '[Ti2]'
_cell_volume [34.3757]
_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
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti
|
13.9762
|
8.2541
|
14.2011
|
14.9287
|
mp-73
|
1
|
88832027438531.88
|
164919493028.0581
|
167932381709681.66
|
860097937047707.4
|
data_[Ti2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.2515]
_cell_length_b [3.2515]
_cell_length_c [3.2515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ti]
_chemical_formula_sum '[Ti2]'
_cell_volume [34.3757]
_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
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti
|
13.9486
|
11.2173
|
14.2251
|
14.9345
|
mp-76
|
0
|
368625978485832.06
|
120644996838678.7
|
26520439916478.72
|
5850573743971.862
|
data_[Sr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0225]
_cell_length_b [6.0225]
_cell_length_c [6.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr]
_chemical_formula_sum '[Sr4]'
_cell_volume [218.4424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sr
|
14.5666
|
14.0815
|
13.4236
|
12.7672
|
mp-76
|
1
|
1070565468879790.6
|
473531058299232.8
|
184111103273574.97
|
11946186187035.016
|
data_[Sr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0225]
_cell_length_b [6.0225]
_cell_length_c [6.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr]
_chemical_formula_sum '[Sr4]'
_cell_volume [218.4424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sr
|
15.0296
|
14.6753
|
14.2651
|
13.0772
|
mp-77
|
0
|
374991468550217.44
|
465938163872605.5
|
425902421413575.0
|
340841221999211.7
|
data_[S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.3249]
_cell_length_b [14.7731]
_cell_length_c [25.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [S]
_chemical_formula_sum '[S128]'
_cell_volume [4637.4020]
_cell_formula_units_Z [128]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 32 0.0162 0.0684 0.4198 1
S S1 32 0.0771 0.0272 0.2470 1
S S2 32 0.0827 0.1360 0.2977 1
S S3 32 0.1066 0.1557 0.8807 1
]
|
2.59099994268955
|
Ricci_MP
|
S
|
14.574
|
14.6683
|
14.6293
|
14.5326
|
mp-77
|
1
|
287701706412163.5
|
256499636918657.1
|
228338542016267.84
|
201975158261631.25
|
data_[S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.3249]
_cell_length_b [14.7731]
_cell_length_c [25.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [S]
_chemical_formula_sum '[S128]'
_cell_volume [4637.4020]
_cell_formula_units_Z [128]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 32 0.0162 0.0684 0.4198 1
S S1 32 0.0771 0.0272 0.2470 1
S S2 32 0.0827 0.1360 0.2977 1
S S3 32 0.1066 0.1557 0.8807 1
]
|
2.59099994268955
|
Ricci_MP
|
S
|
14.4589
|
14.4091
|
14.3586
|
14.3053
|
mp-79
|
0
|
124570977238580.48
|
81698062511837.42
|
320897090646773.6
|
755456151500099.4
|
data_[Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.6267]
_cell_length_b [2.6267]
_cell_length_c [5.2072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zn]
_chemical_formula_sum '[Zn2]'
_cell_volume [31.1149]
_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
[
Zn Zn0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zn
|
14.0954
|
13.9122
|
14.5064
|
14.8782
|
mp-79
|
1
|
37841855521636.266
|
82790931645640.55
|
304552340637459.06
|
733730377987057.5
|
data_[Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.6267]
_cell_length_b [2.6267]
_cell_length_c [5.2072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zn]
_chemical_formula_sum '[Zn2]'
_cell_volume [31.1149]
_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
[
Zn Zn0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zn
|
13.578
|
13.918
|
14.4837
|
14.8655
|
mp-80
|
0
|
607578656439037.6
|
646046992385549.5
|
578814530278673.9
|
685945763736231.6
|
data_[Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3941]
_cell_length_b [3.3941]
_cell_length_c [5.4947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb2]'
_cell_volume [54.8182]
_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 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sb
|
14.7836
|
14.8103
|
14.7625
|
14.8363
|
mp-80
|
1
|
991009195986434.6
|
735241241281133.5
|
573112823508193.1
|
656458297673878.4
|
data_[Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3941]
_cell_length_b [3.3941]
_cell_length_c [5.4947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb2]'
_cell_volume [54.8182]
_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 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sb
|
14.9961
|
14.8664
|
14.7582
|
14.8172
|
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