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-2757
|
0
|
20161643610414.566
|
4381678782287.3145
|
4342198829379.3223
|
4169774721257.09
|
data_[Cd1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4023]
_cell_length_b [3.4023]
_cell_length_c [3.4023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CdAu]
_chemical_formula_sum '[Cd1 Au1]'
_cell_volume [39.3826]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Au Au1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CdAu
|
13.3045
|
12.6416
|
12.6377
|
12.6201
|
mp-2757
|
1
|
66247071490798.85
|
6719525048822.929
|
4915561399369.752
|
4321033260589.3457
|
data_[Cd1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4023]
_cell_length_b [3.4023]
_cell_length_c [3.4023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CdAu]
_chemical_formula_sum '[Cd1 Au1]'
_cell_volume [39.3826]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Au Au1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CdAu
|
13.8212
|
12.8273
|
12.6916
|
12.6356
|
mp-2758
|
0
|
1102130419959528.0
|
1904621983226906.8
|
2538751464530598.5
|
3263725988224449.0
|
data_[Sr4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3038]
_cell_length_b [6.3038]
_cell_length_c [6.3038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrSe]
_chemical_formula_sum '[Sr4 Se4]'
_cell_volume [250.5057]
_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
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
2.23099333422175
|
Ricci_MP
|
SrSe
|
15.0422
|
15.2798
|
15.4046
|
15.5137
|
mp-2758
|
1
|
1031469405300071.4
|
2106285210655491.2
|
3104074187903221.0
|
4390377724563993.5
|
data_[Sr4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3038]
_cell_length_b [6.3038]
_cell_length_c [6.3038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrSe]
_chemical_formula_sum '[Sr4 Se4]'
_cell_volume [250.5057]
_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
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
2.23099333422175
|
Ricci_MP
|
SrSe
|
15.0135
|
15.3235
|
15.4919
|
15.6425
|
mp-2759
|
0
|
3508355697966.256
|
6113356867595.84
|
20644931213927.047
|
29305388317315.105
|
data_[Ho24Fe92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9828]
_cell_length_b [11.9828]
_cell_length_c [11.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ho6Fe23]
_chemical_formula_sum '[Ho24 Fe92]'
_cell_volume [1720.5906]
_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
[
Ho Ho0 24 0.0000 0.0000 0.2097 1
Fe Fe1 32 0.1216 0.1216 0.3784 1
Fe Fe2 32 0.1755 0.1755 0.1755 1
Fe Fe3 24 0.0000 0.2500 0.2500 1
Fe Fe4 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Ho6Fe23
|
12.5451
|
12.7863
|
13.3148
|
13.4669
|
mp-2759
|
1
|
3583170865615.061
|
6247267968161.411
|
21106700296646.72
|
30072730222798.62
|
data_[Ho24Fe92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9828]
_cell_length_b [11.9828]
_cell_length_c [11.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ho6Fe23]
_chemical_formula_sum '[Ho24 Fe92]'
_cell_volume [1720.5906]
_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
[
Ho Ho0 24 0.0000 0.0000 0.2097 1
Fe Fe1 32 0.1216 0.1216 0.3784 1
Fe Fe2 32 0.1755 0.1755 0.1755 1
Fe Fe3 24 0.0000 0.2500 0.2500 1
Fe Fe4 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Ho6Fe23
|
12.5543
|
12.7957
|
13.3244
|
13.4782
|
mp-2760
|
0
|
132376020013531.69
|
274719980019925.5
|
389765236537169.2
|
519427985182982.56
|
data_[Nb12C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5211]
_cell_length_b [9.5373]
_cell_length_c [5.5121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb6C5]
_chemical_formula_sum '[Nb12 C10]'
_cell_volume [273.2992]
_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 8 0.2403 0.3234 0.7463 1
Nb Nb1 4 0.2356 0.5000 0.2644 1
C C2 4 0.0000 0.1668 0.5000 1
C C3 4 0.0000 0.3352 0.0000 1
C C4 2 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Nb6C5
|
14.1218
|
14.4389
|
14.5908
|
14.7155
|
mp-2760
|
1
|
128345160138113.7
|
263824528687517.2
|
371283859970912.06
|
494146218230931.2
|
data_[Nb12C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5211]
_cell_length_b [9.5373]
_cell_length_c [5.5121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb6C5]
_chemical_formula_sum '[Nb12 C10]'
_cell_volume [273.2992]
_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 8 0.2403 0.3234 0.7463 1
Nb Nb1 4 0.2356 0.5000 0.2644 1
C C2 4 0.0000 0.1668 0.5000 1
C C3 4 0.0000 0.3352 0.0000 1
C C4 2 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Nb6C5
|
14.1084
|
14.4213
|
14.5697
|
14.6939
|
mp-2762
|
0
|
759381002787414.1
|
319434494754972.25
|
13098503297477.43
|
192188195422546.62
|
data_[Y8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5937]
_cell_length_b [7.5937]
_cell_length_c [7.5937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YIr2]
_chemical_formula_sum '[Y8 Ir16]'
_cell_volume [437.8935]
_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 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YIr2
|
14.8805
|
14.5044
|
13.1172
|
14.2837
|
mp-2762
|
1
|
607123346341594.2
|
199708688443969.03
|
106913440550.02284
|
260555403616328.62
|
data_[Y8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5937]
_cell_length_b [7.5937]
_cell_length_c [7.5937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YIr2]
_chemical_formula_sum '[Y8 Ir16]'
_cell_volume [437.8935]
_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 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YIr2
|
14.7833
|
14.3004
|
11.029
|
14.4159
|
mp-2763
|
0
|
1061830037048657.6
|
1642713546428953.2
|
1879578950448936.8
|
1969873492893210.0
|
data_[Nd2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8601]
_cell_length_b [3.8601]
_cell_length_c [6.0912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd2O3]
_chemical_formula_sum '[Nd2 O3]'
_cell_volume [78.6018]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.3333 0.6667 0.2489 1
O O1 2 0.3333 0.6667 0.6447 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
3.83379826634347
|
Ricci_MP
|
Nd2O3
|
15.0261
|
15.2156
|
15.2741
|
15.2944
|
mp-2763
|
1
|
701806039470260.1
|
1347053808429741.8
|
1963432546362010.0
|
2627103500063152.0
|
data_[Nd2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8601]
_cell_length_b [3.8601]
_cell_length_c [6.0912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd2O3]
_chemical_formula_sum '[Nd2 O3]'
_cell_volume [78.6018]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.3333 0.6667 0.2489 1
O O1 2 0.3333 0.6667 0.6447 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
3.83379826634347
|
Ricci_MP
|
Nd2O3
|
14.8462
|
15.1294
|
15.293
|
15.4195
|
mp-2768
|
0
|
183380966999712.4
|
320195561758910.8
|
468791431897239.0
|
693852784275672.1
|
data_[Ba8As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.1070]
_cell_length_b [5.1070]
_cell_length_c [18.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2As]
_chemical_formula_sum '[Ba8 As4]'
_cell_volume [470.9809]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3159 1
Ba Ba1 4 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.0000 0.1322 1
]
|
0.0
|
Ricci_MP
|
Ba2As
|
14.2634
|
14.5054
|
14.671
|
14.8413
|
mp-2768
|
1
|
154002799908480.25
|
305231524844874.3
|
476372271096799.5
|
722133729637408.6
|
data_[Ba8As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.1070]
_cell_length_b [5.1070]
_cell_length_c [18.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2As]
_chemical_formula_sum '[Ba8 As4]'
_cell_volume [470.9809]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3159 1
Ba Ba1 4 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.0000 0.1322 1
]
|
0.0
|
Ricci_MP
|
Ba2As
|
14.1875
|
14.4846
|
14.6779
|
14.8586
|
mp-2769
|
0
|
2533074516095.17
|
17952567570047.58
|
159976953473089.7
|
722545728370724.1
|
data_[Ho8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2004]
_cell_length_b [7.2004]
_cell_length_c [7.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoMn2]
_chemical_formula_sum '[Ho8 Mn16]'
_cell_volume [373.3167]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.0000 0.5000 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
HoMn2
|
12.4036
|
13.2541
|
14.2041
|
14.8589
|
mp-2769
|
1
|
3829572107236.97
|
15234035456898.438
|
155189898086401.75
|
721723928083349.5
|
data_[Ho8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2004]
_cell_length_b [7.2004]
_cell_length_c [7.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoMn2]
_chemical_formula_sum '[Ho8 Mn16]'
_cell_volume [373.3167]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.0000 0.5000 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
HoMn2
|
12.5832
|
13.1828
|
14.1909
|
14.8584
|
mp-2772
|
0
|
126682311560792.31
|
118502754243768.77
|
168796579656149.9
|
536176677287461.25
|
data_[Zr4Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2930]
_cell_length_b [5.2930]
_cell_length_c [8.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrAl2]
_chemical_formula_sum '[Zr4 Al8]'
_cell_volume [213.3116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.3333 0.6667 0.4361 1
Al Al1 6 0.1706 0.3412 0.7500 1
Al Al2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrAl2
|
14.1027
|
14.0737
|
14.2274
|
14.7293
|
mp-2772
|
1
|
138880753413174.28
|
160660519851676.44
|
284017634896556.3
|
729985096870107.4
|
data_[Zr4Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2930]
_cell_length_b [5.2930]
_cell_length_c [8.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrAl2]
_chemical_formula_sum '[Zr4 Al8]'
_cell_volume [213.3116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.3333 0.6667 0.4361 1
Al Al1 6 0.1706 0.3412 0.7500 1
Al Al2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrAl2
|
14.1426
|
14.2059
|
14.4533
|
14.8633
|
mp-2775
|
0
|
122053080053641.56
|
207753294259293.03
|
294040952996226.06
|
458473402150898.3
|
data_[Sr2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4642]
_cell_length_b [4.4642]
_cell_length_c [11.2476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrAl4]
_chemical_formula_sum '[Sr2 Al8]'
_cell_volume [224.1573]
_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
Al Al1 4 0.0000 0.0000 0.3837 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SrAl4
|
14.0865
|
14.3175
|
14.4684
|
14.6613
|
mp-2775
|
1
|
123748526733562.77
|
263514325007075.1
|
419027281273385.75
|
681596372332563.4
|
data_[Sr2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4642]
_cell_length_b [4.4642]
_cell_length_c [11.2476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrAl4]
_chemical_formula_sum '[Sr2 Al8]'
_cell_volume [224.1573]
_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
Al Al1 4 0.0000 0.0000 0.3837 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SrAl4
|
14.0925
|
14.4208
|
14.6222
|
14.8335
|
mp-2778
|
0
|
99937777321410.2
|
453224517464729.7
|
896998751163154.6
|
1781861255668111.0
|
data_[Ho1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6282]
_cell_length_b [3.6282]
_cell_length_c [3.6282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoAg]
_chemical_formula_sum '[Ho1 Ag1]'
_cell_volume [47.7597]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HoAg
|
13.9997
|
14.6563
|
14.9528
|
15.2509
|
mp-2778
|
1
|
105309726966371.92
|
461473567777840.25
|
907928728464283.6
|
1790878153579445.2
|
data_[Ho1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6282]
_cell_length_b [3.6282]
_cell_length_c [3.6282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoAg]
_chemical_formula_sum '[Ho1 Ag1]'
_cell_volume [47.7597]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HoAg
|
14.0225
|
14.6641
|
14.9581
|
15.2531
|
mp-2779
|
0
|
115055970052249.92
|
185020768233751.12
|
201834509698621.28
|
198748944017842.47
|
data_[Fe12S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [5.8959]
_cell_length_b [5.8959]
_cell_length_c [11.4205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [FeS]
_chemical_formula_sum '[Fe12 S12]'
_cell_volume [343.8130]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12 0.0725 0.3942 0.1210 1
S S1 6 0.0017 0.6625 0.2500 1
S S2 4 0.3333 0.6667 0.9746 1
S S3 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
FeS
|
14.0609
|
14.2672
|
14.305
|
14.2983
|
mp-2779
|
1
|
113395321252193.42
|
183130411217324.38
|
200247779829532.4
|
197742033247651.28
|
data_[Fe12S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [5.8959]
_cell_length_b [5.8959]
_cell_length_c [11.4205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [FeS]
_chemical_formula_sum '[Fe12 S12]'
_cell_volume [343.8130]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12 0.0725 0.3942 0.1210 1
S S1 6 0.0017 0.6625 0.2500 1
S S2 4 0.3333 0.6667 0.9746 1
S S3 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
FeS
|
14.0546
|
14.2628
|
14.3016
|
14.2961
|
mp-2780
|
0
|
1134738160974835.2
|
1119988082093308.8
|
835526735727065.4
|
463033875692734.8
|
data_[Fe6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2082]
_cell_length_b [3.4517]
_cell_length_c [6.0821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3Se4]
_chemical_formula_sum '[Fe6 Se8]'
_cell_volume [229.2476]
_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 4 0.2386 0.5000 0.6903 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.1049 0.0000 0.4398 1
Se Se3 4 0.1349 0.5000 0.9775 1
]
|
0.0
|
Ricci_MP
|
Fe3Se4
|
15.0549
|
15.0492
|
14.922
|
14.6656
|
mp-2780
|
1
|
1169348015902456.8
|
1141907352877318.5
|
847783049838173.4
|
469964895410663.7
|
data_[Fe6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2082]
_cell_length_b [3.4517]
_cell_length_c [6.0821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3Se4]
_chemical_formula_sum '[Fe6 Se8]'
_cell_volume [229.2476]
_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 4 0.2386 0.5000 0.6903 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Se Se2 4 0.1049 0.0000 0.4398 1
Se Se3 4 0.1349 0.5000 0.9775 1
]
|
0.0
|
Ricci_MP
|
Fe3Se4
|
15.0679
|
15.0576
|
14.9283
|
14.6721
|
mp-2782
|
0
|
1288207489011313.2
|
1895698137136138.0
|
2010733421262796.8
|
1871804446353723.2
|
data_[Zn8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.1015]
_cell_length_b [5.1015]
_cell_length_c [18.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [ZnP2]
_chemical_formula_sum '[Zn8 P16]'
_cell_volume [484.7856]
_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
[
Zn Zn0 8 0.1356 0.3459 0.8007 1
P P1 8 0.0096 0.0193 0.6259 1
P P2 8 0.1816 0.6987 0.5595 1
]
|
1.46599969976557
|
Ricci_MP
|
ZnP2
|
15.11
|
15.2778
|
15.3034
|
15.2723
|
mp-2782
|
1
|
545289478926662.8
|
951636187523216.0
|
1324980121508179.8
|
1807798905847412.8
|
data_[Zn8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.1015]
_cell_length_b [5.1015]
_cell_length_c [18.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [ZnP2]
_chemical_formula_sum '[Zn8 P16]'
_cell_volume [484.7856]
_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
[
Zn Zn0 8 0.1356 0.3459 0.8007 1
P P1 8 0.0096 0.0193 0.6259 1
P P2 8 0.1816 0.6987 0.5595 1
]
|
1.46599969976557
|
Ricci_MP
|
ZnP2
|
14.7366
|
14.9785
|
15.1222
|
15.2572
|
mp-2783
|
0
|
273314131589615.88
|
587813965935392.8
|
888637021683731.6
|
1144400893525183.8
|
data_[Ta8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1928]
_cell_length_b [6.1928]
_cell_length_c [5.0881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta2Si]
_chemical_formula_sum '[Ta8 Si4]'
_cell_volume [195.1334]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1633 0.3367 0.5000 1
Si Si1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ta2Si
|
14.4367
|
14.7692
|
14.9487
|
15.0586
|
mp-2783
|
1
|
298501690018739.6
|
610777712054869.1
|
901813172832842.0
|
1150729263902022.8
|
data_[Ta8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1928]
_cell_length_b [6.1928]
_cell_length_c [5.0881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta2Si]
_chemical_formula_sum '[Ta8 Si4]'
_cell_volume [195.1334]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1633 0.3367 0.5000 1
Si Si1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ta2Si
|
14.4749
|
14.7859
|
14.9551
|
15.061
|
mp-2784
|
0
|
1795929427845793.2
|
2457110739066495.5
|
2821630481798165.0
|
3026620183760165.0
|
data_[Na8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3306]
_cell_length_b [7.3306]
_cell_length_c [7.3306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2Te]
_chemical_formula_sum '[Na8 Te4]'
_cell_volume [393.9315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
2.0247038331790903
|
Ricci_MP
|
Na2Te
|
15.2543
|
15.3904
|
15.4505
|
15.481
|
mp-2784
|
1
|
107813510523731.36
|
295063144940299.75
|
554881490520664.8
|
1033580358703471.6
|
data_[Na8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3306]
_cell_length_b [7.3306]
_cell_length_c [7.3306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2Te]
_chemical_formula_sum '[Na8 Te4]'
_cell_volume [393.9315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
2.0247038331790903
|
Ricci_MP
|
Na2Te
|
14.0327
|
14.4699
|
14.7442
|
15.0143
|
mp-2786
|
0
|
142477702386000.0
|
126142189127543.14
|
93588548703345.12
|
116591915866827.95
|
data_[Ca20Zn12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.8952]
_cell_length_b [7.8952]
_cell_length_c [15.2933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Zn3]
_chemical_formula_sum '[Ca20 Zn12]'
_cell_volume [953.3028]
_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 16 0.1704 0.3296 0.6471 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Zn Zn2 8 0.1173 0.3827 0.0000 1
Zn Zn3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca5Zn3
|
14.1537
|
14.1009
|
13.9712
|
14.0667
|
mp-2786
|
1
|
130272014890315.7
|
118257153982451.8
|
91370889061078.78
|
117108670476869.88
|
data_[Ca20Zn12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.8952]
_cell_length_b [7.8952]
_cell_length_c [15.2933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Zn3]
_chemical_formula_sum '[Ca20 Zn12]'
_cell_volume [953.3028]
_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 16 0.1704 0.3296 0.6471 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Zn Zn2 8 0.1173 0.3827 0.0000 1
Zn Zn3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca5Zn3
|
14.1149
|
14.0728
|
13.9608
|
14.0686
|
mp-2789
|
0
|
807484209405606.6
|
876100865262408.5
|
809758026853484.4
|
699946069033097.0
|
data_[N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.2010]
_cell_length_b [8.2010]
_cell_length_c [8.2010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [NO2]
_chemical_formula_sum '[N12 O24]'
_cell_volume [551.5754]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12 0.0000 0.0000 0.3872 1
O O1 24 0.0000 0.1354 0.3304 1
]
|
2.8133985829773303
|
Ricci_MP
|
NO2
|
14.9071
|
14.9426
|
14.9084
|
14.8451
|
mp-2789
|
1
|
218483621523728.84
|
129172675329920.2
|
89748979246419.62
|
62570537383058.31
|
data_[N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.2010]
_cell_length_b [8.2010]
_cell_length_c [8.2010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [NO2]
_chemical_formula_sum '[N12 O24]'
_cell_volume [551.5754]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12 0.0000 0.0000 0.3872 1
O O1 24 0.0000 0.1354 0.3304 1
]
|
2.8133985829773303
|
Ricci_MP
|
NO2
|
14.3394
|
14.1112
|
13.953
|
13.7964
|
mp-2793
|
0
|
459680263740577.3
|
1082934097333272.4
|
1694641419783377.0
|
1565970029607685.0
|
data_[Au4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5015]
_cell_length_b [3.7482]
_cell_length_c [6.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AuSe]
_chemical_formula_sum '[Au4 Se4]'
_cell_volume [222.8692]
_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
[
Au Au0 2 0.0000 0.0000 0.0000 1
Au Au1 2 0.0000 0.5000 0.5000 1
Se Se2 4 0.1368 0.0000 0.7240 1
]
|
0.26740626919222
|
Ricci_MP
|
AuSe
|
14.6625
|
15.0346
|
15.2291
|
15.1948
|
mp-2793
|
1
|
1014575888479694.4
|
2058305790908106.0
|
2936200333371998.5
|
3430730955481180.5
|
data_[Au4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5015]
_cell_length_b [3.7482]
_cell_length_c [6.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AuSe]
_chemical_formula_sum '[Au4 Se4]'
_cell_volume [222.8692]
_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
[
Au Au0 2 0.0000 0.0000 0.0000 1
Au Au1 2 0.0000 0.5000 0.5000 1
Se Se2 4 0.1368 0.0000 0.7240 1
]
|
0.26740626919222
|
Ricci_MP
|
AuSe
|
15.0063
|
15.3135
|
15.4678
|
15.5354
|
mp-2794
|
0
|
104405052558373.0
|
75174955507636.02
|
50235644227456.65
|
54630286055398.52
|
data_[Fe20C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6026]
_cell_length_b [4.5073]
_cell_length_c [4.9896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe5C2]
_chemical_formula_sum '[Fe20 C8]'
_cell_volume [258.6634]
_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
[
Fe Fe0 8 0.0984 0.0834 0.4170 1
Fe Fe1 8 0.2143 0.4181 0.8106 1
Fe Fe2 4 0.0000 0.4328 0.7500 1
C C3 8 0.1131 0.3145 0.0787 1
]
|
0.0
|
Ricci_MP
|
Fe5C2
|
14.0187
|
13.8761
|
13.701
|
13.7374
|
mp-2794
|
1
|
103121095881426.44
|
75536745841492.4
|
50779624695350.28
|
54817557320892.9
|
data_[Fe20C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6026]
_cell_length_b [4.5073]
_cell_length_c [4.9896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe5C2]
_chemical_formula_sum '[Fe20 C8]'
_cell_volume [258.6634]
_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
[
Fe Fe0 8 0.0984 0.0834 0.4170 1
Fe Fe1 8 0.2143 0.4181 0.8106 1
Fe Fe2 4 0.0000 0.4328 0.7500 1
C C3 8 0.1131 0.3145 0.0787 1
]
|
0.0
|
Ricci_MP
|
Fe5C2
|
14.0133
|
13.8782
|
13.7057
|
13.7389
|
mp-2795
|
0
|
25776237969275.047
|
80318783521789.23
|
112863036690452.16
|
100086448298502.08
|
data_[Zr4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7243]
_cell_length_b [4.7243]
_cell_length_c [4.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrC]
_chemical_formula_sum '[Zr4 C4]'
_cell_volume [105.4444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrC
|
13.4112
|
13.9048
|
14.0526
|
14.0004
|
mp-2795
|
1
|
42694769303997.15
|
147405362949071.4
|
212593646793573.7
|
220875773193130.38
|
data_[Zr4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7243]
_cell_length_b [4.7243]
_cell_length_c [4.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrC]
_chemical_formula_sum '[Zr4 C4]'
_cell_volume [105.4444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrC
|
13.6304
|
14.1685
|
14.3276
|
14.3441
|
mp-2796
|
0
|
75392561987563.6
|
354534497549895.94
|
713999493807668.4
|
1442527157633855.8
|
data_[Tm1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5961]
_cell_length_b [3.5961]
_cell_length_c [3.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmAg]
_chemical_formula_sum '[Tm1 Ag1]'
_cell_volume [46.5063]
_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
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmAg
|
13.8773
|
14.5497
|
14.8537
|
15.1591
|
mp-2796
|
1
|
101403072283465.12
|
361050045095972.8
|
714698697604992.2
|
1437712347423129.0
|
data_[Tm1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5961]
_cell_length_b [3.5961]
_cell_length_c [3.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmAg]
_chemical_formula_sum '[Tm1 Ag1]'
_cell_volume [46.5063]
_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
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmAg
|
14.0061
|
14.5576
|
14.8541
|
15.1577
|
mp-2797
|
0
|
916465905904444.0
|
1810608076414279.2
|
2264379832489860.0
|
2241944395339790.8
|
data_[Y1Cu5]
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 [P6/mmm]
_cell_length_a [5.0414]
_cell_length_b [5.0414]
_cell_length_c [4.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YCu5]
_chemical_formula_sum '[Y1 Cu5]'
_cell_volume [89.6109]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Cu Cu1 3 0.0000 0.5000 0.5000 1
Cu Cu2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
YCu5
|
14.9621
|
15.2578
|
15.3549
|
15.3506
|
mp-2797
|
1
|
854799024755892.4
|
1755766677746710.2
|
2235814169386280.0
|
2237998057820598.8
|
data_[Y1Cu5]
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 [P6/mmm]
_cell_length_a [5.0414]
_cell_length_b [5.0414]
_cell_length_c [4.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YCu5]
_chemical_formula_sum '[Y1 Cu5]'
_cell_volume [89.6109]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Cu Cu1 3 0.0000 0.5000 0.5000 1
Cu Cu2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
YCu5
|
14.9319
|
15.2445
|
15.3494
|
15.3499
|
mp-2798
|
0
|
840599979546383.1
|
1070098071913816.4
|
1230729340076060.8
|
1380828947999757.0
|
data_[Si24P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5306]
_cell_length_b [20.5674]
_cell_length_c [15.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SiP]
_chemical_formula_sum '[Si24 P24]'
_cell_volume [1133.5981]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0599 0.2228 1
Si Si1 4 0.0000 0.1712 0.2600 1
Si Si2 4 0.0000 0.2017 0.8237 1
Si Si3 4 0.0000 0.2047 0.6731 1
Si Si4 4 0.0000 0.4327 0.1591 1
Si Si5 4 0.0000 0.4357 0.3098 1
P P6 4 0.0000 0.0001 0.8476 1
P P7 4 0.0000 0.1138 0.5900 1
P P8 4 0.0000 0.2311 0.1352 1
P P9 4 0.0000 0.3103 0.8502 1
P P10 4 0.0000 0.3448 0.3929 1
P P11 4 0.0000 0.4586 0.6326 1
]
|
1.7446986932596902
|
Ricci_MP
|
SiP
|
14.9246
|
15.0294
|
15.0902
|
15.1401
|
mp-2798
|
1
|
2824068909992165.0
|
4131740190241372.0
|
4899992473501674.0
|
5445018753582766.0
|
data_[Si24P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5306]
_cell_length_b [20.5674]
_cell_length_c [15.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SiP]
_chemical_formula_sum '[Si24 P24]'
_cell_volume [1133.5981]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0599 0.2228 1
Si Si1 4 0.0000 0.1712 0.2600 1
Si Si2 4 0.0000 0.2017 0.8237 1
Si Si3 4 0.0000 0.2047 0.6731 1
Si Si4 4 0.0000 0.4327 0.1591 1
Si Si5 4 0.0000 0.4357 0.3098 1
P P6 4 0.0000 0.0001 0.8476 1
P P7 4 0.0000 0.1138 0.5900 1
P P8 4 0.0000 0.2311 0.1352 1
P P9 4 0.0000 0.3103 0.8502 1
P P10 4 0.0000 0.3448 0.3929 1
P P11 4 0.0000 0.4586 0.6326 1
]
|
1.7446986932596902
|
Ricci_MP
|
SiP
|
15.4509
|
15.6161
|
15.6902
|
15.736
|
mp-2800
|
0
|
207368770422.17838
|
44389897061953.26
|
331686698987632.06
|
1594736161406179.2
|
data_[U1Si3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0206]
_cell_length_b [4.0206]
_cell_length_c [4.0206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [USi3]
_chemical_formula_sum '[U1 Si3]'
_cell_volume [64.9960]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Si Si1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
USi3
|
11.3167
|
13.6473
|
14.5207
|
15.2027
|
mp-2800
|
1
|
3771692924361.4575
|
65575820271662.52
|
380256965576870.0
|
1681026553701889.2
|
data_[U1Si3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0206]
_cell_length_b [4.0206]
_cell_length_c [4.0206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [USi3]
_chemical_formula_sum '[U1 Si3]'
_cell_volume [64.9960]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Si Si1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
USi3
|
12.5765
|
13.8167
|
14.5801
|
15.2256
|
mp-2802
|
0
|
63791371072463.23
|
130651879513402.56
|
194582100906592.4
|
294932435086081.4
|
data_[Hf1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2442]
_cell_length_b [3.2442]
_cell_length_c [3.2442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HfRu]
_chemical_formula_sum '[Hf1 Ru1]'
_cell_volume [34.1452]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Ru Ru1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HfRu
|
13.8048
|
14.1161
|
14.2891
|
14.4697
|
mp-2802
|
1
|
59472954202227.79
|
84736413830726.1
|
133095689271346.62
|
214861862780702.62
|
data_[Hf1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2442]
_cell_length_b [3.2442]
_cell_length_c [3.2442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HfRu]
_chemical_formula_sum '[Hf1 Ru1]'
_cell_volume [34.1452]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Ru Ru1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HfRu
|
13.7743
|
13.9281
|
14.1242
|
14.3322
|
mp-2804
|
0
|
302194388357067.44
|
576506175450803.5
|
653436940389502.5
|
498362047933937.7
|
data_[La16P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.5527]
_cell_length_b [14.0077]
_cell_length_c [8.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaP2]
_chemical_formula_sum '[La16 P32]'
_cell_volume [1107.2417]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0263 0.0429 0.6472 1
La La1 4 0.1303 0.4616 0.5577 1
La La2 4 0.2487 0.1922 0.4984 1
La La3 4 0.4527 0.2271 0.3034 1
P P4 4 0.0641 0.3672 0.1994 1
P P5 4 0.1633 0.1155 0.0949 1
P P6 4 0.1662 0.2451 0.7483 1
P P7 4 0.2344 0.6302 0.4547 1
P P8 4 0.3085 0.3727 0.4002 1
P P9 4 0.3169 0.0337 0.1038 1
P P10 4 0.3365 0.1289 0.9101 1
P P11 4 0.4257 0.3786 0.7401 1
]
|
0.5579966374331601
|
Ricci_MP
|
LaP2
|
14.4803
|
14.7608
|
14.8152
|
14.6975
|
mp-2804
|
1
|
307377968607697.0
|
754077292419284.9
|
1190546774825405.0
|
1558391884554028.0
|
data_[La16P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.5527]
_cell_length_b [14.0077]
_cell_length_c [8.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaP2]
_chemical_formula_sum '[La16 P32]'
_cell_volume [1107.2417]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0263 0.0429 0.6472 1
La La1 4 0.1303 0.4616 0.5577 1
La La2 4 0.2487 0.1922 0.4984 1
La La3 4 0.4527 0.2271 0.3034 1
P P4 4 0.0641 0.3672 0.1994 1
P P5 4 0.1633 0.1155 0.0949 1
P P6 4 0.1662 0.2451 0.7483 1
P P7 4 0.2344 0.6302 0.4547 1
P P8 4 0.3085 0.3727 0.4002 1
P P9 4 0.3169 0.0337 0.1038 1
P P10 4 0.3365 0.1289 0.9101 1
P P11 4 0.4257 0.3786 0.7401 1
]
|
0.5579966374331601
|
Ricci_MP
|
LaP2
|
14.4877
|
14.8774
|
15.0757
|
15.1927
|
mp-2806
|
0
|
73183883730222.36
|
324407638029022.0
|
543696699290317.2
|
776672785005043.0
|
data_[Yb1Sn1]
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 [P4/mmm]
_cell_length_a [3.4757]
_cell_length_b [3.4757]
_cell_length_c [4.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YbSn]
_chemical_formula_sum '[Yb1 Sn1]'
_cell_volume [54.4968]
_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
Sn Sn1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbSn
|
13.8644
|
14.5111
|
14.7354
|
14.8902
|
mp-2806
|
1
|
154433524196347.0
|
357688914599389.6
|
573786914409197.9
|
820764779634637.1
|
data_[Yb1Sn1]
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 [P4/mmm]
_cell_length_a [3.4757]
_cell_length_b [3.4757]
_cell_length_c [4.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YbSn]
_chemical_formula_sum '[Yb1 Sn1]'
_cell_volume [54.4968]
_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
Sn Sn1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbSn
|
14.1887
|
14.5535
|
14.7588
|
14.9142
|
mp-2807
|
0
|
14867094018334.904
|
34550059928978.703
|
70096407461220.87
|
137550297634166.48
|
data_[Sc4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3169]
_cell_length_b [5.3169]
_cell_length_c [5.3169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScP]
_chemical_formula_sum '[Sc4 P4]'
_cell_volume [150.3098]
_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
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScP
|
13.1722
|
13.5384
|
13.8457
|
14.1385
|
mp-2807
|
1
|
16971090316710.078
|
48689312693041.54
|
99545364339343.84
|
195798236050382.62
|
data_[Sc4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3169]
_cell_length_b [5.3169]
_cell_length_c [5.3169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScP]
_chemical_formula_sum '[Sc4 P4]'
_cell_volume [150.3098]
_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
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScP
|
13.2297
|
13.6874
|
13.998
|
14.2918
|
mp-2809
|
0
|
1026917792703646.0
|
1348455915867178.8
|
1560198160780552.2
|
1731599381301904.0
|
data_[Sb8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1339]
_cell_length_b [3.8703]
_cell_length_c [11.2308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2S3]
_chemical_formula_sum '[Sb8 S12]'
_cell_volume [527.4243]
_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 0.0340 0.7500 0.8282 1
Sb Sb1 4 0.1409 0.2500 0.5334 1
S S2 4 0.0453 0.7500 0.3751 1
S S3 4 0.1241 0.2500 0.9428 1
S S4 4 0.1992 0.7500 0.6879 1
]
|
1.28240449286215
|
Ricci_MP
|
Sb2S3
|
15.0115
|
15.1298
|
15.1932
|
15.2384
|
mp-2809
|
1
|
1204576486609377.2
|
1961096671079240.8
|
2460008768817429.0
|
2942799248214856.5
|
data_[Sb8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1339]
_cell_length_b [3.8703]
_cell_length_c [11.2308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2S3]
_chemical_formula_sum '[Sb8 S12]'
_cell_volume [527.4243]
_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 0.0340 0.7500 0.8282 1
Sb Sb1 4 0.1409 0.2500 0.5334 1
S S2 4 0.0453 0.7500 0.3751 1
S S3 4 0.1241 0.2500 0.9428 1
S S4 4 0.1992 0.7500 0.6879 1
]
|
1.28240449286215
|
Ricci_MP
|
Sb2S3
|
15.0808
|
15.2925
|
15.3909
|
15.4688
|
mp-2811
|
0
|
59267016489122.24
|
92832477402966.5
|
149738448326858.6
|
163906423606013.56
|
data_[Mo8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7723]
_cell_length_b [5.7723]
_cell_length_c [5.6781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [MoN]
_chemical_formula_sum '[Mo8 N8]'
_cell_volume [163.8433]
_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
[
Mo Mo0 6 0.0245 0.5122 0.2476 1
Mo Mo1 2 0.0000 0.0000 0.2581 1
N N2 6 0.1663 0.3326 0.9923 1
N N3 2 0.3333 0.6667 0.5221 1
]
|
0.0
|
Ricci_MP
|
MoN
|
13.7728
|
13.9677
|
14.1753
|
14.2146
|
mp-2811
|
1
|
62825698338578.94
|
75949041009006.45
|
130175360312665.88
|
154966327165996.53
|
data_[Mo8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7723]
_cell_length_b [5.7723]
_cell_length_c [5.6781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [MoN]
_chemical_formula_sum '[Mo8 N8]'
_cell_volume [163.8433]
_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
[
Mo Mo0 6 0.0245 0.5122 0.2476 1
Mo Mo1 2 0.0000 0.0000 0.2581 1
N N2 6 0.1663 0.3326 0.9923 1
N N3 2 0.3333 0.6667 0.5221 1
]
|
0.0
|
Ricci_MP
|
MoN
|
13.7981
|
13.8805
|
14.1145
|
14.1902
|
mp-2814
|
0
|
86870609143470.31
|
34732579389440.37
|
5925849099101.706
|
25252532905.627186
|
data_[Yb32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.7113]
_cell_length_b [10.7113]
_cell_length_c [10.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Yb2O3]
_chemical_formula_sum '[Yb32 O48]'
_cell_volume [1228.9228]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 24 0.0000 0.2500 0.2808 1
Yb Yb1 8 0.0000 0.0000 0.0000 1
O O2 48 0.1011 0.6372 0.3688 1
]
|
0.0
|
Ricci_MP
|
Yb2O3
|
13.9389
|
13.5407
|
12.7728
|
10.4023
|
mp-2814
|
1
|
98451689128814.72
|
38036440080945.87
|
6779314644254.603
|
102931725202.58553
|
data_[Yb32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.7113]
_cell_length_b [10.7113]
_cell_length_c [10.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Yb2O3]
_chemical_formula_sum '[Yb32 O48]'
_cell_volume [1228.9228]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 24 0.0000 0.2500 0.2808 1
Yb Yb1 8 0.0000 0.0000 0.0000 1
O O2 48 0.1011 0.6372 0.3688 1
]
|
0.0
|
Ricci_MP
|
Yb2O3
|
13.9932
|
13.5802
|
12.8312
|
11.0125
|
mp-2815
|
0
|
490194369501888.06
|
921174110843235.6
|
1353686914309218.2
|
2020211026202110.5
|
data_[Mo2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1903]
_cell_length_b [3.1903]
_cell_length_c [14.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo2 S4]'
_cell_volume [131.1511]
_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
[
Mo Mo0 2 0.3333 0.6667 0.2500 1
S S1 4 0.3333 0.6667 0.8552 1
]
|
1.22939671710287
|
Ricci_MP
|
MoS2
|
14.6904
|
14.9643
|
15.1315
|
15.3054
|
mp-2815
|
1
|
2264997197162863.0
|
3346655819281060.0
|
3948430835126658.5
|
4223232266625776.0
|
data_[Mo2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1903]
_cell_length_b [3.1903]
_cell_length_c [14.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MoS2]
_chemical_formula_sum '[Mo2 S4]'
_cell_volume [131.1511]
_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
[
Mo Mo0 2 0.3333 0.6667 0.2500 1
S S1 4 0.3333 0.6667 0.8552 1
]
|
1.22939671710287
|
Ricci_MP
|
MoS2
|
15.3551
|
15.5246
|
15.5964
|
15.6256
|
mp-2816
|
0
|
11968594776505.666
|
6099734418884.706
|
9871887217012.176
|
95312846865745.02
|
data_[Nd4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5890]
_cell_length_b [5.5890]
_cell_length_c [6.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nd2Tl]
_chemical_formula_sum '[Nd4 Tl2]'
_cell_volume [188.6045]
_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
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Nd Nd1 2 0.3333 0.6667 0.7500 1
Tl Tl2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Nd2Tl
|
13.078
|
12.7853
|
12.9944
|
13.9792
|
mp-2816
|
1
|
10503524502650.422
|
2918923944221.008
|
9309182615600.123
|
96846781669666.06
|
data_[Nd4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5890]
_cell_length_b [5.5890]
_cell_length_c [6.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nd2Tl]
_chemical_formula_sum '[Nd4 Tl2]'
_cell_volume [188.6045]
_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
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Nd Nd1 2 0.3333 0.6667 0.7500 1
Tl Tl2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Nd2Tl
|
13.0213
|
12.4652
|
12.9689
|
13.9861
|
mp-2823
|
0
|
23323804385.259323
|
657800992.338457
|
142566328021.60806
|
10356474800369.9
|
data_[Nd4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8947]
_cell_length_b [5.8947]
_cell_length_c [5.8947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdP]
_chemical_formula_sum '[Nd4 P4]'
_cell_volume [204.8266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdP
|
10.3678
|
8.8181
|
11.154
|
13.0152
|
mp-2823
|
1
|
1700773304969.922
|
5961784736298.184
|
15246952770468.06
|
19894255535765.24
|
data_[Nd4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8947]
_cell_length_b [5.8947]
_cell_length_c [5.8947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdP]
_chemical_formula_sum '[Nd4 P4]'
_cell_volume [204.8266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdP
|
12.2306
|
12.7754
|
13.1832
|
13.2987
|
mp-2824
|
0
|
158714648724511.66
|
319246206481604.8
|
548036665404077.25
|
992955338685568.4
|
data_[Al4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4803]
_cell_length_b [4.1215]
_cell_length_c [7.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlPd2]
_chemical_formula_sum '[Al4 Pd8]'
_cell_volume [177.3338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1968 0.2500 0.8953 1
Pd Pd1 4 0.0408 0.2500 0.2113 1
Pd Pd2 4 0.1658 0.2500 0.5670 1
]
|
0.0
|
Ricci_MP
|
AlPd2
|
14.2006
|
14.5041
|
14.7388
|
14.9969
|
mp-2824
|
1
|
148215595741665.3
|
304362655634483.6
|
528731993214461.7
|
966675148809458.4
|
data_[Al4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4803]
_cell_length_b [4.1215]
_cell_length_c [7.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlPd2]
_chemical_formula_sum '[Al4 Pd8]'
_cell_volume [177.3338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1968 0.2500 0.8953 1
Pd Pd1 4 0.0408 0.2500 0.2113 1
Pd Pd2 4 0.1658 0.2500 0.5670 1
]
|
0.0
|
Ricci_MP
|
AlPd2
|
14.1709
|
14.4834
|
14.7232
|
14.9853
|
mp-2826
|
0
|
967880643117318.4
|
1616023709057339.8
|
1947926874079196.0
|
2013845466010583.2
|
data_[Lu12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7411]
_cell_length_b [6.7411]
_cell_length_c [18.2198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Lu2S3]
_chemical_formula_sum '[Lu12 S18]'
_cell_volume [717.0341]
_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
[
Lu Lu0 12 0.0000 0.0000 0.1511 1
S S1 18 0.0000 0.3034 0.2500 1
]
|
2.56729882734749
|
Ricci_MP
|
Lu2S3
|
14.9858
|
15.2084
|
15.2896
|
15.304
|
mp-2826
|
1
|
2517305489853958.5
|
2932201610392950.0
|
3122100068970159.5
|
3205688245926259.5
|
data_[Lu12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7411]
_cell_length_b [6.7411]
_cell_length_c [18.2198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Lu2S3]
_chemical_formula_sum '[Lu12 S18]'
_cell_volume [717.0341]
_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
[
Lu Lu0 12 0.0000 0.0000 0.1511 1
S S1 18 0.0000 0.3034 0.2500 1
]
|
2.56729882734749
|
Ricci_MP
|
Lu2S3
|
15.4009
|
15.4672
|
15.4944
|
15.5059
|
mp-2827
|
0
|
183775219245234.9
|
351061024215087.2
|
566074469213672.6
|
958701156070748.0
|
data_[Y1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9276]
_cell_length_b [4.9276]
_cell_length_c [3.9607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YCo5]
_chemical_formula_sum '[Y1 Co5]'
_cell_volume [83.2856]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
YCo5
|
14.2643
|
14.5454
|
14.7529
|
14.9817
|
mp-2827
|
1
|
177967124161386.28
|
343341296810887.3
|
556574249101151.1
|
948115092921290.0
|
data_[Y1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9276]
_cell_length_b [4.9276]
_cell_length_c [3.9607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YCo5]
_chemical_formula_sum '[Y1 Co5]'
_cell_volume [83.2856]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
YCo5
|
14.2503
|
14.5357
|
14.7455
|
14.9769
|
mp-2831
|
0
|
6529560148491.921
|
24910086464231.688
|
25495531628965.094
|
1862051176755.9487
|
data_[Fe1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7160]
_cell_length_b [2.7160]
_cell_length_c [3.7771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FePd]
_chemical_formula_sum '[Fe1 Pd1]'
_cell_volume [27.8616]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FePd
|
12.8149
|
13.3964
|
13.4065
|
12.27
|
mp-2831
|
1
|
8188258838840.117
|
28115657430681.406
|
28449654816025.047
|
2574910158732.937
|
data_[Fe1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7160]
_cell_length_b [2.7160]
_cell_length_c [3.7771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FePd]
_chemical_formula_sum '[Fe1 Pd1]'
_cell_volume [27.8616]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FePd
|
12.9132
|
13.4489
|
13.4541
|
12.4108
|
mp-2832
|
0
|
31891048858862.38
|
15360067332388.47
|
10402107865849.213
|
21591558030044.832
|
data_[Cr12Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.3592]
_cell_length_b [6.3592]
_cell_length_c [17.6831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cr2Se3]
_chemical_formula_sum '[Cr12 Se18]'
_cell_volume [619.2909]
_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
[
Cr Cr0 6 0.0000 0.0000 0.3239 1
Cr Cr1 3 -0.0000 0.0000 0.5000 1
Cr Cr2 3 0.0000 0.0000 0.0000 1
Se Se3 18 0.0079 0.6579 0.2542 1
]
|
0.0
|
Ricci_MP
|
Cr2Se3
|
13.5037
|
13.1864
|
13.0171
|
13.3343
|
mp-2832
|
1
|
31241027487831.797
|
16116957282114.451
|
11133825056920.107
|
22255794872373.62
|
data_[Cr12Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.3592]
_cell_length_b [6.3592]
_cell_length_c [17.6831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cr2Se3]
_chemical_formula_sum '[Cr12 Se18]'
_cell_volume [619.2909]
_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
[
Cr Cr0 6 0.0000 0.0000 0.3239 1
Cr Cr1 3 -0.0000 0.0000 0.5000 1
Cr Cr2 3 0.0000 0.0000 0.0000 1
Se Se3 18 0.0079 0.6579 0.2542 1
]
|
0.0
|
Ricci_MP
|
Cr2Se3
|
13.4947
|
13.2073
|
13.0466
|
13.3474
|
mp-2833
|
0
|
1248574186908516.0
|
1655923009489174.0
|
1751627258342794.2
|
1188400192780646.8
|
data_[Ir8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.0417]
_cell_length_b [3.6126]
_cell_length_c [5.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrS2]
_chemical_formula_sum '[Ir8 S16]'
_cell_volume [411.6811]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ir Ir0 4 0.0774 0.2500 0.5727 1
Ir Ir1 4 0.1960 0.7500 0.0590 1
S S2 4 0.0090 0.7500 0.7216 1
S S3 4 0.1235 0.2500 0.9536 1
S S4 4 0.1406 0.7500 0.4358 1
S S5 4 0.2371 0.7500 0.6793 1
]
|
0.521098000919
|
Ricci_MP
|
IrS2
|
15.0964
|
15.219
|
15.2434
|
15.075
|
mp-2833
|
1
|
1116336413473383.6
|
1567156526222301.2
|
1665584922544287.2
|
825767311567001.9
|
data_[Ir8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.0417]
_cell_length_b [3.6126]
_cell_length_c [5.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [IrS2]
_chemical_formula_sum '[Ir8 S16]'
_cell_volume [411.6811]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ir Ir0 4 0.0774 0.2500 0.5727 1
Ir Ir1 4 0.1960 0.7500 0.0590 1
S S2 4 0.0090 0.7500 0.7216 1
S S3 4 0.1235 0.2500 0.9536 1
S S4 4 0.1406 0.7500 0.4358 1
S S5 4 0.2371 0.7500 0.6793 1
]
|
0.521098000919
|
Ricci_MP
|
IrS2
|
15.0478
|
15.1951
|
15.2216
|
14.9169
|
mp-2836
|
0
|
714774323794882.5
|
1216105012993551.0
|
1431881871192186.8
|
1447191742800785.2
|
data_[Dy10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4456]
_cell_length_b [8.4456]
_cell_length_c [6.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Dy5Si3]
_chemical_formula_sum '[Dy10 Si6]'
_cell_volume [393.4406]
_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
[
Dy Dy0 6 0.0000 0.2430 0.2500 1
Dy Dy1 4 0.3333 0.6667 0.5000 1
Si Si2 6 0.0000 0.3946 0.7500 1
]
|
0.0
|
Ricci_MP
|
Dy5Si3
|
14.8542
|
15.085
|
15.1559
|
15.1605
|
mp-2836
|
1
|
716021775226021.1
|
1245304695055885.8
|
1466214310176462.2
|
1466069504368795.0
|
data_[Dy10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4456]
_cell_length_b [8.4456]
_cell_length_c [6.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Dy5Si3]
_chemical_formula_sum '[Dy10 Si6]'
_cell_volume [393.4406]
_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
[
Dy Dy0 6 0.0000 0.2430 0.2500 1
Dy Dy1 4 0.3333 0.6667 0.5000 1
Si Si2 6 0.0000 0.3946 0.7500 1
]
|
0.0
|
Ricci_MP
|
Dy5Si3
|
14.8549
|
15.0953
|
15.1662
|
15.1662
|
mp-2837
|
0
|
63820333856016.88
|
173654811206664.66
|
388745625700170.8
|
804427696392737.6
|
data_[Pr1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0407]
_cell_length_b [5.0407]
_cell_length_c [3.9401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [PrCo5]
_chemical_formula_sum '[Pr1 Co5]'
_cell_volume [86.6992]
_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
[
Pr Pr0 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
|
PrCo5
|
13.805
|
14.2397
|
14.5897
|
14.9055
|
mp-2837
|
1
|
63259770536820.375
|
170476770245725.1
|
382400572364442.8
|
795368020380715.0
|
data_[Pr1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0407]
_cell_length_b [5.0407]
_cell_length_c [3.9401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [PrCo5]
_chemical_formula_sum '[Pr1 Co5]'
_cell_volume [86.6992]
_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
[
Pr Pr0 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
|
PrCo5
|
13.8011
|
14.2317
|
14.5825
|
14.9006
|
mp-2839
|
0
|
1183326321538021.8
|
2200067747831284.8
|
3223377547768520.0
|
4672412673613615.0
|
data_[Ce2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7702]
_cell_length_b [3.7702]
_cell_length_c [6.3121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CeC2]
_chemical_formula_sum '[Ce2 C4]'
_cell_volume [89.7231]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.3960 1
]
|
0.0
|
Ricci_MP
|
CeC2
|
15.0731
|
15.3424
|
15.5083
|
15.6695
|
mp-2839
|
1
|
1208405237619694.5
|
2208940444883672.0
|
3234462633130800.0
|
4694039893482488.0
|
data_[Ce2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7702]
_cell_length_b [3.7702]
_cell_length_c [6.3121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CeC2]
_chemical_formula_sum '[Ce2 C4]'
_cell_volume [89.7231]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.3960 1
]
|
0.0
|
Ricci_MP
|
CeC2
|
15.0822
|
15.3442
|
15.5098
|
15.6715
|
mp-2840
|
0
|
150743927316600.47
|
190385023701962.9
|
360283228137562.8
|
544784460281085.94
|
data_[Pu8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4680]
_cell_length_b [7.4680]
_cell_length_c [7.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PuIr2]
_chemical_formula_sum '[Pu8 Ir16]'
_cell_volume [416.4990]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
PuIr2
|
14.1782
|
14.2796
|
14.5566
|
14.7362
|
mp-2840
|
1
|
145301156734825.75
|
184252351150448.62
|
354217298272375.0
|
542198629467647.25
|
data_[Pu8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4680]
_cell_length_b [7.4680]
_cell_length_c [7.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PuIr2]
_chemical_formula_sum '[Pu8 Ir16]'
_cell_volume [416.4990]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
PuIr2
|
14.1623
|
14.2654
|
14.5493
|
14.7342
|
mp-2843
|
0
|
658984779840752.0
|
996050148086061.0
|
1221515945094928.5
|
1429419695932107.8
|
data_[Sn16F32]
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 [C2/c]
_cell_length_a [13.3930]
_cell_length_b [5.1352]
_cell_length_c [14.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnF2]
_chemical_formula_sum '[Sn16 F32]'
_cell_volume [928.0684]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1202 0.5046 0.1859 1
Sn Sn1 8 0.1275 0.0230 0.4432 1
F F2 8 0.0359 0.1574 0.0857 1
F F3 8 0.1141 0.2860 0.3214 1
F F4 8 0.1734 0.3522 0.5383 1
F F5 8 0.2497 0.2341 0.8038 1
]
|
3.29249581290842
|
Ricci_MP
|
SnF2
|
14.8189
|
14.9983
|
15.0869
|
15.1552
|
mp-2843
|
1
|
586096268665769.9
|
1035147303006212.4
|
1178391158674429.0
|
1188996788750354.8
|
data_[Sn16F32]
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 [C2/c]
_cell_length_a [13.3930]
_cell_length_b [5.1352]
_cell_length_c [14.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnF2]
_chemical_formula_sum '[Sn16 F32]'
_cell_volume [928.0684]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1202 0.5046 0.1859 1
Sn Sn1 8 0.1275 0.0230 0.4432 1
F F2 8 0.0359 0.1574 0.0857 1
F F3 8 0.1141 0.2860 0.3214 1
F F4 8 0.1734 0.3522 0.5383 1
F F5 8 0.2497 0.2341 0.8038 1
]
|
3.29249581290842
|
Ricci_MP
|
SnF2
|
14.768
|
15.015
|
15.0713
|
15.0752
|
mp-2844
|
0
|
98861867237840.0
|
109650026955595.44
|
69645401445942.125
|
63866808960431.0
|
data_[Th4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.1233]
_cell_length_b [4.1233]
_cell_length_c [14.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ThSi2]
_chemical_formula_sum '[Th4 Si8]'
_cell_volume [246.5099]
_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
Si Si1 8 0.0000 0.0000 0.4169 1
]
|
0.0
|
Ricci_MP
|
ThSi2
|
13.995
|
14.04
|
13.8429
|
13.8053
|
mp-2844
|
1
|
82801020801855.48
|
86902112815175.69
|
54646264607711.53
|
67310831104832.02
|
data_[Th4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.1233]
_cell_length_b [4.1233]
_cell_length_c [14.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ThSi2]
_chemical_formula_sum '[Th4 Si8]'
_cell_volume [246.5099]
_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
Si Si1 8 0.0000 0.0000 0.4169 1
]
|
0.0
|
Ricci_MP
|
ThSi2
|
13.918
|
13.939
|
13.7376
|
13.8281
|
mp-2845
|
0
|
300957356377422.9
|
570888743741340.9
|
926292949936845.0
|
1335784896708237.2
|
data_[Sb2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2081]
_cell_length_b [4.2081]
_cell_length_c [5.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SbPt]
_chemical_formula_sum '[Sb2 Pt2]'
_cell_volume [85.7187]
_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
Pt Pt1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SbPt
|
14.4785
|
14.7566
|
14.9667
|
15.1257
|
mp-2845
|
1
|
282109602491173.2
|
562601552417072.94
|
931061927880710.0
|
1345717854208820.8
|
data_[Sb2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2081]
_cell_length_b [4.2081]
_cell_length_c [5.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SbPt]
_chemical_formula_sum '[Sb2 Pt2]'
_cell_volume [85.7187]
_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
Pt Pt1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SbPt
|
14.4504
|
14.7502
|
14.969
|
15.129
|
mp-2847
|
0
|
89494612009404.97
|
207054639398561.75
|
352278272464555.6
|
539395184350344.0
|
data_[Er4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0697]
_cell_length_b [7.0697]
_cell_length_c [3.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [ErB4]
_chemical_formula_sum '[Er4 B16]'
_cell_volume [199.7782]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1818 0.6818 0.0000 1
B B1 8 0.0387 0.1765 0.5000 1
B B2 4 0.0000 0.0000 0.2026 1
B B3 4 0.0869 0.4131 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErB4
|
13.9518
|
14.3161
|
14.5469
|
14.7319
|
mp-2847
|
1
|
87637412026668.03
|
198858710876670.28
|
325273911360764.4
|
476023539644796.8
|
data_[Er4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0697]
_cell_length_b [7.0697]
_cell_length_c [3.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [ErB4]
_chemical_formula_sum '[Er4 B16]'
_cell_volume [199.7782]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1818 0.6818 0.0000 1
B B1 8 0.0387 0.1765 0.5000 1
B B2 4 0.0000 0.0000 0.2026 1
B B3 4 0.0869 0.4131 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErB4
|
13.9427
|
14.2985
|
14.5122
|
14.6776
|
mp-2848
|
0
|
47042097503549.48
|
43962087694301.34
|
21742381083819.56
|
21726343658566.38
|
data_[Pu20Ir12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.1456]
_cell_length_b [11.1456]
_cell_length_c [5.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Pu5Ir3]
_chemical_formula_sum '[Pu20 Ir12]'
_cell_volume [693.4954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 16 0.0825 0.2210 0.5000 1
Pu Pu1 4 0.0000 0.5000 0.2500 1
Ir Ir2 8 0.1642 0.3358 0.0000 1
Ir Ir3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Pu5Ir3
|
13.6725
|
13.6431
|
13.3373
|
13.337
|
mp-2848
|
1
|
47154139842196.04
|
44143932728621.85
|
21934792008677.984
|
21658078834931.785
|
data_[Pu20Ir12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.1456]
_cell_length_b [11.1456]
_cell_length_c [5.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Pu5Ir3]
_chemical_formula_sum '[Pu20 Ir12]'
_cell_volume [693.4954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 16 0.0825 0.2210 0.5000 1
Pu Pu1 4 0.0000 0.5000 0.2500 1
Ir Ir2 8 0.1642 0.3358 0.0000 1
Ir Ir3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Pu5Ir3
|
13.6735
|
13.6449
|
13.3411
|
13.3356
|
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